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 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)) : 0.060 5240.533 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 0.41134 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249525 -5.7249498 -3.2485708 -3.2485673 -3.2392907 -3.2392862 -3.2138797 -3.2138758 -1.9852486 -1.9851938 -1.9849519 -1.9848882 -1.9824628 -1.9823093 -1.9799918 -1.9799849 -1.9788917 -1.9788703 -1.9788270 -1.9787986 -1.9769590 -1.9768456 -1.9757647 -1.9756447 -1.9745624 -1.9744056 -1.9729344 -1.9728286 -0.2399125 -0.1397871 -0.0256915 -0.0105316 0.1983702 0.2864464 0.3129725 0.3500111 0.3683499 0.3977278 0.4372001 0.4622197 0.4776546 0.4861988 0.5508299 0.5603179 0.5826095 0.6051849 0.6543231 0.6696248 0.7472032 0.7614495 0.7907274 0.8196558 0.8987101 0.9484645 0.9988335 1.0795247 1.2656404 1.3140144 1.3598666 1.3821562 1.4095963 1.4745860 1.4961483 1.6082374 1.6223317 1.6486003 1.7285589 1.7343236 1.8231533 1.8480641 1.8764728 1.9283594 1.9304521 1.9728609 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 0.41189 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249522 -5.7249495 -3.2485747 -3.2485712 -3.2392902 -3.2392858 -3.2138793 -3.2138755 -1.9852482 -1.9851926 -1.9849511 -1.9848887 -1.9824634 -1.9823103 -1.9799886 -1.9799818 -1.9788926 -1.9788709 -1.9788279 -1.9788000 -1.9769585 -1.9768459 -1.9757631 -1.9756436 -1.9745617 -1.9744059 -1.9729339 -1.9728287 -0.2394705 -0.1398247 -0.0254321 -0.0103502 0.1981755 0.2858618 0.3128740 0.3496386 0.3687822 0.3980412 0.4372554 0.4621605 0.4775115 0.4859408 0.5508376 0.5602759 0.5827118 0.6051851 0.6544009 0.6696250 0.7472391 0.7616276 0.7909291 0.8191881 0.8983629 0.9480087 0.9987002 1.0789311 1.2658877 1.3144300 1.3601222 1.3825061 1.4089940 1.4749015 1.4956875 1.6077714 1.6218326 1.6479525 1.7289263 1.7347231 1.8235116 1.8480696 1.8760856 1.9288805 1.9310215 1.9726285 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.41244 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249519 -5.7249492 -3.2485785 -3.2485750 -3.2392898 -3.2392854 -3.2138789 -3.2138751 -1.9852478 -1.9851913 -1.9849503 -1.9848891 -1.9824640 -1.9823112 -1.9799854 -1.9799788 -1.9788934 -1.9788714 -1.9788289 -1.9788014 -1.9769581 -1.9768462 -1.9757615 -1.9756426 -1.9745610 -1.9744063 -1.9729334 -1.9728288 -0.2390284 -0.1398644 -0.0251735 -0.0101697 0.1979842 0.2852781 0.3127760 0.3492670 0.3692144 0.3983543 0.4373113 0.4621004 0.4773667 0.4856832 0.5508456 0.5602340 0.5828146 0.6051848 0.6544789 0.6696251 0.7472756 0.7618072 0.7911311 0.8187216 0.8980167 0.9475527 0.9985692 1.0783391 1.2661367 1.3148456 1.3603779 1.3828568 1.4083923 1.4752177 1.4952264 1.6073050 1.6213344 1.6473059 1.7292948 1.7351230 1.8238722 1.8480709 1.8756976 1.9294036 1.9315921 1.9724016 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 0.41300 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249516 -5.7249489 -3.2485823 -3.2485788 -3.2392894 -3.2392850 -3.2138785 -3.2138748 -1.9852474 -1.9851901 -1.9849494 -1.9848895 -1.9824646 -1.9823122 -1.9799823 -1.9799757 -1.9788942 -1.9788720 -1.9788299 -1.9788028 -1.9769576 -1.9768464 -1.9757598 -1.9756415 -1.9745603 -1.9744066 -1.9729329 -1.9728290 -0.2385864 -0.1399064 -0.0249156 -0.0099903 0.1977962 0.2846953 0.3126783 0.3488965 0.3696466 0.3986672 0.4373679 0.4620395 0.4772200 0.4854263 0.5508537 0.5601921 0.5829178 0.6051842 0.6545569 0.6696251 0.7473126 0.7619882 0.7913333 0.8182565 0.8976714 0.9470965 0.9984405 1.0777488 1.2663872 1.3152614 1.3606339 1.3832083 1.4077913 1.4755347 1.4947651 1.6068383 1.6208370 1.6466604 1.7296643 1.7355230 1.8242350 1.8480680 1.8753088 1.9299285 1.9321637 1.9721804 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 0.41355 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249513 -5.7249486 -3.2485861 -3.2485826 -3.2392890 -3.2392846 -3.2138782 -3.2138745 -1.9852470 -1.9851889 -1.9849486 -1.9848899 -1.9824652 -1.9823131 -1.9799791 -1.9799727 -1.9788951 -1.9788725 -1.9788309 -1.9788041 -1.9769571 -1.9768467 -1.9757582 -1.9756405 -1.9745596 -1.9744070 -1.9729323 -1.9728291 -0.2381445 -0.1399506 -0.0246584 -0.0098119 0.1976117 0.2841134 0.3125811 0.3485269 0.3700786 0.3989798 0.4374251 0.4619777 0.4770715 0.4851699 0.5508621 0.5601501 0.5830214 0.6051831 0.6546351 0.6696252 0.7473502 0.7621705 0.7915358 0.8177926 0.8973269 0.9466401 0.9983142 1.0771601 1.2666393 1.3156772 1.3608900 1.3835607 1.4071910 1.4758524 1.4943035 1.6063713 1.6203404 1.6460162 1.7300350 1.7359234 1.8246000 1.8480608 1.8749194 1.9304551 1.9327365 1.9719647 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.41410 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249510 -5.7249484 -3.2485898 -3.2485864 -3.2392885 -3.2392842 -3.2138778 -3.2138742 -1.9852466 -1.9851878 -1.9849477 -1.9848903 -1.9824658 -1.9823141 -1.9799760 -1.9799697 -1.9788959 -1.9788731 -1.9788318 -1.9788055 -1.9769567 -1.9768469 -1.9757566 -1.9756395 -1.9745590 -1.9744073 -1.9729318 -1.9728293 -0.2377025 -0.1399970 -0.0244020 -0.0096344 0.1974305 0.2835324 0.3124844 0.3481584 0.3705105 0.3992921 0.4374829 0.4619150 0.4769212 0.4849142 0.5508706 0.5601082 0.5831253 0.6051817 0.6547135 0.6696251 0.7473883 0.7623543 0.7917385 0.8173300 0.8969835 0.9461835 0.9981901 1.0765732 1.2668930 1.3160932 1.3611462 1.3839138 1.4065914 1.4761709 1.4938416 1.6059039 1.6198447 1.6453732 1.7304067 1.7363240 1.8249673 1.8480493 1.8745293 1.9309836 1.9333103 1.9717547 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 0.41465 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249507 -5.7249481 -3.2485936 -3.2485901 -3.2392881 -3.2392838 -3.2138774 -3.2138739 -1.9852462 -1.9851866 -1.9849469 -1.9848906 -1.9824664 -1.9823150 -1.9799729 -1.9799667 -1.9788967 -1.9788736 -1.9788328 -1.9788069 -1.9769562 -1.9768472 -1.9757550 -1.9756385 -1.9745583 -1.9744077 -1.9729313 -1.9728294 -0.2372606 -0.1400456 -0.0241463 -0.0094579 0.1972527 0.2829523 0.3123881 0.3477909 0.3709424 0.3996041 0.4375414 0.4618514 0.4767691 0.4846590 0.5508794 0.5600662 0.5832297 0.6051798 0.6547919 0.6696250 0.7474270 0.7625396 0.7919413 0.8168687 0.8966410 0.9457267 0.9980684 1.0759879 1.2671482 1.3165092 1.3614025 1.3842677 1.4059926 1.4764902 1.4933796 1.6054363 1.6193499 1.6447314 1.7307794 1.7367248 1.8253367 1.8480335 1.8741384 1.9315139 1.9338851 1.9715503 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5240.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.41520 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249504 -5.7249478 -3.2485973 -3.2485939 -3.2392877 -3.2392834 -3.2138771 -3.2138736 -1.9852459 -1.9851855 -1.9849460 -1.9848909 -1.9824669 -1.9823159 -1.9799698 -1.9799638 -1.9788975 -1.9788741 -1.9788337 -1.9788082 -1.9769557 -1.9768475 -1.9757533 -1.9756375 -1.9745576 -1.9744081 -1.9729308 -1.9728295 -0.2368187 -0.1400964 -0.0238914 -0.0092825 0.1970783 0.2823731 0.3122923 0.3474245 0.3713741 0.3999159 0.4376005 0.4617869 0.4766152 0.4844044 0.5508883 0.5600242 0.5833345 0.6051775 0.6548705 0.6696249 0.7474662 0.7627261 0.7921443 0.8164086 0.8962995 0.9452698 0.9979491 1.0754043 1.2674051 1.3169254 1.3616589 1.3846223 1.4053944 1.4768102 1.4929173 1.6049684 1.6188561 1.6440908 1.7311532 1.7371259 1.8257083 1.8480134 1.8737469 1.9320459 1.9344610 1.9713517 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 0.41575 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249501 -5.7249475 -3.2486010 -3.2485976 -3.2392873 -3.2392831 -3.2138767 -3.2138732 -1.9852455 -1.9851844 -1.9849452 -1.9848912 -1.9824675 -1.9823168 -1.9799667 -1.9799608 -1.9788983 -1.9788746 -1.9788347 -1.9788096 -1.9769553 -1.9768477 -1.9757517 -1.9756365 -1.9745569 -1.9744084 -1.9729303 -1.9728297 -0.2363768 -0.1401494 -0.0236373 -0.0091081 0.1969073 0.2817949 0.3121971 0.3470592 0.3718058 0.4002273 0.4376603 0.4617215 0.4764594 0.4841504 0.5508975 0.5599823 0.5834396 0.6051748 0.6549492 0.6696247 0.7475060 0.7629141 0.7923474 0.8159499 0.8959591 0.9448127 0.9978321 1.0748224 1.2676635 1.3173416 1.3619153 1.3849777 1.4047970 1.4771310 1.4924549 1.6045002 1.6183633 1.6434516 1.7315280 1.7375273 1.8260822 1.8479889 1.8733547 1.9325797 1.9350379 1.9711587 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5240.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.41630 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249498 -5.7249472 -3.2486047 -3.2486013 -3.2392869 -3.2392827 -3.2138764 -3.2138729 -1.9852452 -1.9851834 -1.9849443 -1.9848915 -1.9824681 -1.9823177 -1.9799637 -1.9799579 -1.9788991 -1.9788751 -1.9788356 -1.9788109 -1.9769548 -1.9768480 -1.9757501 -1.9756355 -1.9745562 -1.9744088 -1.9729298 -1.9728298 -0.2359350 -0.1402047 -0.0233840 -0.0089347 0.1967398 0.2812176 0.3121023 0.3466950 0.3722373 0.4005384 0.4377207 0.4616552 0.4763019 0.4838970 0.5509069 0.5599403 0.5835450 0.6051717 0.6550280 0.6696244 0.7475464 0.7631035 0.7925506 0.8154925 0.8956197 0.9443555 0.9977174 1.0742422 1.2679234 1.3177579 1.3621718 1.3853337 1.4042002 1.4774525 1.4919924 1.6040317 1.6178715 1.6428136 1.7319038 1.7379289 1.8264581 1.8479601 1.8729618 1.9331152 1.9356159 1.9709715 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 0.41685 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249495 -5.7249469 -3.2486083 -3.2486049 -3.2392865 -3.2392823 -3.2138760 -3.2138726 -1.9852449 -1.9851824 -1.9849434 -1.9848918 -1.9824686 -1.9823187 -1.9799606 -1.9799550 -1.9788999 -1.9788756 -1.9788365 -1.9788122 -1.9769543 -1.9768482 -1.9757486 -1.9756345 -1.9745556 -1.9744091 -1.9729292 -1.9728300 -0.2354932 -0.1402622 -0.0231315 -0.0087623 0.1965756 0.2806412 0.3120080 0.3463319 0.3726687 0.4008492 0.4377817 0.4615880 0.4761427 0.4836442 0.5509164 0.5598984 0.5836509 0.6051682 0.6551070 0.6696240 0.7475874 0.7632942 0.7927538 0.8150365 0.8952815 0.9438982 0.9976050 1.0736637 1.2681849 1.3181744 1.3624282 1.3856905 1.4036042 1.4777747 1.4915297 1.6035630 1.6173807 1.6421770 1.7322805 1.7383307 1.8268363 1.8479269 1.8725683 1.9336524 1.9361949 1.9707900 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 0.41740 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249492 -5.7249467 -3.2486120 -3.2486086 -3.2392860 -3.2392819 -3.2138757 -3.2138723 -1.9852446 -1.9851814 -1.9849425 -1.9848920 -1.9824692 -1.9823196 -1.9799576 -1.9799521 -1.9789006 -1.9788761 -1.9788375 -1.9788136 -1.9769539 -1.9768485 -1.9757470 -1.9756335 -1.9745549 -1.9744095 -1.9729287 -1.9728301 -0.2350515 -0.1403219 -0.0228797 -0.0085909 0.1964149 0.2800658 0.3119142 0.3459699 0.3731000 0.4011597 0.4378433 0.4615200 0.4759816 0.4833920 0.5509262 0.5598565 0.5837570 0.6051642 0.6551860 0.6696236 0.7476289 0.7634862 0.7929571 0.8145817 0.8949444 0.9434408 0.9974950 1.0730869 1.2684480 1.3185909 1.3626845 1.3860478 1.4030089 1.4780978 1.4910669 1.6030940 1.6168911 1.6415417 1.7326582 1.7387327 1.8272166 1.8478893 1.8721741 1.9341913 1.9367749 1.9706142 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 0.41795 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249489 -5.7249464 -3.2486156 -3.2486122 -3.2392856 -3.2392815 -3.2138753 -3.2138720 -1.9852443 -1.9851804 -1.9849416 -1.9848922 -1.9824697 -1.9823205 -1.9799546 -1.9799493 -1.9789014 -1.9788766 -1.9788384 -1.9788149 -1.9769534 -1.9768488 -1.9757454 -1.9756325 -1.9745542 -1.9744098 -1.9729282 -1.9728303 -0.2346099 -0.1403838 -0.0226288 -0.0084207 0.1962576 0.2794914 0.3118210 0.3456090 0.3735312 0.4014698 0.4379055 0.4614510 0.4758188 0.4831404 0.5509361 0.5598145 0.5838635 0.6051599 0.6552652 0.6696231 0.7476711 0.7636796 0.7931604 0.8141283 0.8946085 0.9429833 0.9973874 1.0725118 1.2687126 1.3190075 1.3629407 1.3864058 1.4024144 1.4784216 1.4906040 1.6026249 1.6164025 1.6409078 1.7330369 1.7391350 1.8275990 1.8478474 1.8717793 1.9347318 1.9373559 1.9704443 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.41850 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249486 -5.7249461 -3.2486192 -3.2486158 -3.2392852 -3.2392812 -3.2138750 -3.2138717 -1.9852440 -1.9851795 -1.9849407 -1.9848924 -1.9824703 -1.9823213 -1.9799516 -1.9799464 -1.9789022 -1.9788771 -1.9788393 -1.9788162 -1.9769530 -1.9768490 -1.9757438 -1.9756316 -1.9745535 -1.9744102 -1.9729277 -1.9728304 -0.2341683 -0.1404480 -0.0223787 -0.0082514 0.1961038 0.2789180 0.3117283 0.3452493 0.3739623 0.4017797 0.4379683 0.4613810 0.4756542 0.4828894 0.5509463 0.5597726 0.5839704 0.6051551 0.6553444 0.6696225 0.7477138 0.7638744 0.7933636 0.8136763 0.8942738 0.9425257 0.9972821 1.0719384 1.2689787 1.3194242 1.3631968 1.3867644 1.4018205 1.4787461 1.4901410 1.6021555 1.6159152 1.6402753 1.7334166 1.7395375 1.8279836 1.8478010 1.8713839 1.9352740 1.9379380 1.9702801 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.41905 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249483 -5.7249458 -3.2486227 -3.2486193 -3.2392848 -3.2392808 -3.2138746 -3.2138714 -1.9852437 -1.9851786 -1.9849398 -1.9848926 -1.9824708 -1.9823222 -1.9799487 -1.9799436 -1.9789029 -1.9788776 -1.9788402 -1.9788175 -1.9769525 -1.9768493 -1.9757423 -1.9756306 -1.9745529 -1.9744106 -1.9729272 -1.9728306 -0.2337267 -0.1405144 -0.0221294 -0.0080832 0.1959534 0.2783455 0.3116362 0.3448907 0.3743932 0.4020892 0.4380318 0.4613102 0.4754878 0.4826391 0.5509566 0.5597307 0.5840775 0.6051499 0.6554238 0.6696217 0.7477571 0.7640704 0.7935668 0.8132256 0.8939403 0.9420680 0.9971792 1.0713667 1.2692464 1.3198410 1.3634528 1.3871235 1.4012274 1.4790714 1.4896781 1.6016860 1.6154290 1.6396442 1.7337971 1.7399402 1.8283703 1.8477502 1.8709879 1.9358178 1.9385210 1.9701217 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.41960 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249481 -5.7249456 -3.2486263 -3.2486229 -3.2392844 -3.2392804 -3.2138743 -3.2138711 -1.9852435 -1.9851777 -1.9849389 -1.9848927 -1.9824714 -1.9823231 -1.9799457 -1.9799408 -1.9789037 -1.9788781 -1.9788411 -1.9788188 -1.9769520 -1.9768496 -1.9757407 -1.9756296 -1.9745522 -1.9744109 -1.9729267 -1.9728307 -0.2332853 -0.1405830 -0.0218810 -0.0079161 0.1958064 0.2777741 0.3115446 0.3445333 0.3748240 0.4023984 0.4380958 0.4612385 0.4753197 0.4823894 0.5509671 0.5596888 0.5841850 0.6051443 0.6555032 0.6696209 0.7478011 0.7642678 0.7937698 0.8127762 0.8936081 0.9416103 0.9970786 1.0707968 1.2695157 1.3202578 1.3637085 1.3874832 1.4006351 1.4793974 1.4892151 1.6012162 1.6149440 1.6390146 1.7341786 1.7403431 1.8287591 1.8476950 1.8705912 1.9363632 1.9391050 1.9699692 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 0.42015 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249478 -5.7249453 -3.2486298 -3.2486264 -3.2392840 -3.2392800 -3.2138739 -3.2138708 -1.9852432 -1.9851768 -1.9849380 -1.9848929 -1.9824719 -1.9823240 -1.9799428 -1.9799380 -1.9789044 -1.9788786 -1.9788420 -1.9788201 -1.9769516 -1.9768498 -1.9757392 -1.9756287 -1.9745515 -1.9744113 -1.9729262 -1.9728309 -0.2328439 -0.1406539 -0.0216334 -0.0077501 0.1956628 0.2772036 0.3114536 0.3441771 0.3752546 0.4027072 0.4381604 0.4611658 0.4751499 0.4821403 0.5509778 0.5596469 0.5842927 0.6051382 0.6555828 0.6696200 0.7478456 0.7644664 0.7939728 0.8123282 0.8932773 0.9411526 0.9969804 1.0702286 1.2697864 1.3206748 1.3639641 1.3878434 1.4000434 1.4797242 1.4887521 1.6007463 1.6144603 1.6383864 1.7345610 1.7407462 1.8291499 1.8476353 1.8701940 1.9369102 1.9396900 1.9698225 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 0.42070 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249475 -5.7249450 -3.2486333 -3.2486299 -3.2392836 -3.2392797 -3.2138736 -3.2138705 -1.9852429 -1.9851760 -1.9849371 -1.9848930 -1.9824724 -1.9823248 -1.9799399 -1.9799353 -1.9789051 -1.9788790 -1.9788429 -1.9788214 -1.9769511 -1.9768501 -1.9757376 -1.9756277 -1.9745508 -1.9744117 -1.9729257 -1.9728310 -0.2324026 -0.1407271 -0.0213866 -0.0075852 0.1955227 0.2766342 0.3113632 0.3438221 0.3756851 0.4030157 0.4382257 0.4610922 0.4749783 0.4818918 0.5509887 0.5596050 0.5844008 0.6051318 0.6556624 0.6696189 0.7478908 0.7646663 0.7941756 0.8118816 0.8929477 0.9406948 0.9968846 1.0696622 1.2700587 1.3210918 1.3642193 1.3882041 1.3994526 1.4800517 1.4882892 1.6002762 1.6139779 1.6377596 1.7349443 1.7411496 1.8295429 1.8475712 1.8697963 1.9374587 1.9402760 1.9696816 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.42126 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249472 -5.7249448 -3.2486368 -3.2486334 -3.2392832 -3.2392793 -3.2138732 -3.2138702 -1.9852427 -1.9851752 -1.9849362 -1.9848931 -1.9824729 -1.9823257 -1.9799370 -1.9799325 -1.9789059 -1.9788795 -1.9788438 -1.9788227 -1.9769506 -1.9768503 -1.9757361 -1.9756268 -1.9745501 -1.9744120 -1.9729251 -1.9728312 -0.2319614 -0.1408025 -0.0211407 -0.0074213 0.1953861 0.2760658 0.3112733 0.3434684 0.3761155 0.4033238 0.4382915 0.4610176 0.4748050 0.4816440 0.5509998 0.5595631 0.5845091 0.6051249 0.6557422 0.6696178 0.7479366 0.7648676 0.7943781 0.8114364 0.8926196 0.9402370 0.9967912 1.0690975 1.2703325 1.3215088 1.3644743 1.3885652 1.3988624 1.4803800 1.4878263 1.5998060 1.6134969 1.6371344 1.7353284 1.7415531 1.8299379 1.8475027 1.8693979 1.9380087 1.9408629 1.9695466 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 0.42181 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249469 -5.7249445 -3.2486402 -3.2486369 -3.2392829 -3.2392789 -3.2138729 -3.2138699 -1.9852425 -1.9851744 -1.9849352 -1.9848931 -1.9824734 -1.9823266 -1.9799342 -1.9799298 -1.9789066 -1.9788799 -1.9788446 -1.9788239 -1.9769502 -1.9768506 -1.9757346 -1.9756259 -1.9745495 -1.9744124 -1.9729246 -1.9728313 -0.2315203 -0.1408801 -0.0208956 -0.0072585 0.1952529 0.2754984 0.3111841 0.3431158 0.3765457 0.4036316 0.4383579 0.4609422 0.4746300 0.4813968 0.5510111 0.5595212 0.5846177 0.6051175 0.6558220 0.6696165 0.7479831 0.7650701 0.7945805 0.8109926 0.8922929 0.9397792 0.9967001 1.0685346 1.2706078 1.3219260 1.3647289 1.3889268 1.3982730 1.4807091 1.4873635 1.5993356 1.6130172 1.6365107 1.7357134 1.7419568 1.8303350 1.8474298 1.8689990 1.9385603 1.9414508 1.9694174 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.42236 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249467 -5.7249442 -3.2486437 -3.2486403 -3.2392825 -3.2392786 -3.2138726 -3.2138696 -1.9852422 -1.9851737 -1.9849343 -1.9848932 -1.9824740 -1.9823274 -1.9799313 -1.9799271 -1.9789073 -1.9788804 -1.9788455 -1.9788252 -1.9769497 -1.9768509 -1.9757331 -1.9756250 -1.9745488 -1.9744127 -1.9729241 -1.9728315 -0.2310793 -0.1409600 -0.0206514 -0.0070969 0.1951232 0.2749321 0.3110955 0.3427645 0.3769758 0.4039391 0.4384249 0.4608657 0.4744533 0.4811503 0.5510226 0.5594794 0.5847265 0.6051098 0.6559019 0.6696151 0.7480301 0.7652738 0.7947825 0.8105501 0.8919676 0.9393214 0.9966114 1.0679734 1.2708846 1.3223432 1.3649831 1.3892888 1.3976844 1.4810389 1.4869007 1.5988651 1.6125389 1.6358886 1.7360993 1.7423607 1.8307342 1.8473524 1.8685996 1.9391134 1.9420397 1.9692941 1.9995357 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.42291 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249464 -5.7249440 -3.2486471 -3.2486437 -3.2392821 -3.2392782 -3.2138722 -3.2138694 -1.9852420 -1.9851729 -1.9849334 -1.9848932 -1.9824745 -1.9823283 -1.9799285 -1.9799244 -1.9789080 -1.9788808 -1.9788464 -1.9788264 -1.9769492 -1.9768511 -1.9757316 -1.9756240 -1.9745481 -1.9744131 -1.9729236 -1.9728316 -0.2306384 -0.1410421 -0.0204081 -0.0069363 0.1949969 0.2743669 0.3110075 0.3424144 0.3774057 0.4042461 0.4384925 0.4607884 0.4742748 0.4809044 0.5510342 0.5594375 0.5848356 0.6051016 0.6559819 0.6696135 0.7480778 0.7654788 0.7949843 0.8101091 0.8916438 0.9388636 0.9965251 1.0674139 1.2711629 1.3227605 1.3652369 1.3896512 1.3970965 1.4813694 1.4864382 1.5983945 1.6120620 1.6352680 1.7364860 1.7427648 1.8311353 1.8472705 1.8681996 1.9396679 1.9426295 1.9691767 1.9988087 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.42346 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249461 -5.7249437 -3.2486505 -3.2486471 -3.2392817 -3.2392779 -3.2138719 -3.2138691 -1.9852418 -1.9851722 -1.9849325 -1.9848932 -1.9824749 -1.9823291 -1.9799257 -1.9799217 -1.9789087 -1.9788812 -1.9788472 -1.9788277 -1.9769488 -1.9768514 -1.9757301 -1.9756231 -1.9745474 -1.9744135 -1.9729231 -1.9728318 -0.2301977 -0.1411265 -0.0201657 -0.0067769 0.1948741 0.2738027 0.3109202 0.3420656 0.3778354 0.4045528 0.4385607 0.4607101 0.4740947 0.4806592 0.5510460 0.5593957 0.5849450 0.6050930 0.6560620 0.6696118 0.7481262 0.7656850 0.7951858 0.8096695 0.8913216 0.9384059 0.9964412 1.0668563 1.2714428 1.3231778 1.3654903 1.3900140 1.3965093 1.4817007 1.4859757 1.5979238 1.6115866 1.6346490 1.7368735 1.7431691 1.8315386 1.8471842 1.8677991 1.9402239 1.9432202 1.9690651 1.9980825 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5240.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.42401 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249458 -5.7249435 -3.2486538 -3.2486505 -3.2392813 -3.2392775 -3.2138716 -3.2138688 -1.9852416 -1.9851716 -1.9849315 -1.9848931 -1.9824754 -1.9823299 -1.9799229 -1.9799191 -1.9789094 -1.9788817 -1.9788481 -1.9788289 -1.9769483 -1.9768517 -1.9757286 -1.9756222 -1.9745468 -1.9744138 -1.9729226 -1.9728319 -0.2297570 -0.1412132 -0.0199241 -0.0066186 0.1947548 0.2732396 0.3108334 0.3417181 0.3782650 0.4048592 0.4386295 0.4606308 0.4739128 0.4804146 0.5510580 0.5593539 0.5850546 0.6050839 0.6561421 0.6696100 0.7481752 0.7658925 0.7953868 0.8092313 0.8910009 0.9379482 0.9963597 1.0663004 1.2717241 1.3235952 1.3657432 1.3903771 1.3959230 1.4820327 1.4855135 1.5974530 1.6111127 1.6340316 1.7372619 1.7435736 1.8319438 1.8470935 1.8673981 1.9407813 1.9438119 1.9689594 1.9973571 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.42456 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249456 -5.7249432 -3.2486572 -3.2486539 -3.2392809 -3.2392772 -3.2138712 -3.2138685 -1.9852414 -1.9851709 -1.9849306 -1.9848931 -1.9824759 -1.9823308 -1.9799202 -1.9799164 -1.9789100 -1.9788821 -1.9788489 -1.9788301 -1.9769478 -1.9768519 -1.9757271 -1.9756214 -1.9745461 -1.9744142 -1.9729221 -1.9728321 -0.2293165 -0.1413021 -0.0196835 -0.0064615 0.1946389 0.2726775 0.3107474 0.3413719 0.3786943 0.4051651 0.4386988 0.4605506 0.4737293 0.4801707 0.5510702 0.5593121 0.5851644 0.6050745 0.6562223 0.6696080 0.7482249 0.7661011 0.7955875 0.8087945 0.8906819 0.9374905 0.9962806 1.0657462 1.2720069 1.3240126 1.3659956 1.3907406 1.3953373 1.4823655 1.4850514 1.5969821 1.6106403 1.6334159 1.7376510 1.7439782 1.8323511 1.8469984 1.8669966 1.9413400 1.9444045 1.9688596 1.9966324 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.42511 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249453 -5.7249430 -3.2486605 -3.2486572 -3.2392806 -3.2392768 -3.2138709 -3.2138682 -1.9852412 -1.9851703 -1.9849297 -1.9848930 -1.9824764 -1.9823316 -1.9799174 -1.9799138 -1.9789107 -1.9788825 -1.9788498 -1.9788314 -1.9769474 -1.9768522 -1.9757256 -1.9756205 -1.9745454 -1.9744146 -1.9729216 -1.9728322 -0.2288761 -0.1413933 -0.0194437 -0.0063055 0.1945265 0.2721166 0.3106620 0.3410270 0.3791236 0.4054707 0.4387687 0.4604694 0.4735441 0.4799274 0.5510826 0.5592703 0.5852745 0.6050645 0.6563026 0.6696059 0.7482752 0.7663110 0.7957877 0.8083591 0.8903645 0.9370330 0.9962039 1.0651939 1.2722913 1.3244301 1.3662475 1.3911043 1.3947525 1.4826990 1.4845895 1.5965112 1.6101696 1.6328018 1.7380410 1.7443830 1.8327603 1.8468988 1.8665946 1.9419001 1.9449981 1.9687656 1.9959085 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.42566 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249450 -5.7249427 -3.2486638 -3.2486605 -3.2392802 -3.2392765 -3.2138706 -3.2138680 -1.9852410 -1.9851697 -1.9849288 -1.9848929 -1.9824769 -1.9823324 -1.9799147 -1.9799112 -1.9789114 -1.9788829 -1.9788506 -1.9788326 -1.9769469 -1.9768525 -1.9757241 -1.9756196 -1.9745447 -1.9744150 -1.9729211 -1.9728324 -0.2284358 -0.1414867 -0.0192049 -0.0061506 0.1944176 0.2715567 0.3105773 0.3406833 0.3795526 0.4057759 0.4388392 0.4603872 0.4733572 0.4796848 0.5510951 0.5592286 0.5853847 0.6050542 0.6563830 0.6696036 0.7483263 0.7665220 0.7959874 0.8079252 0.8900487 0.9365755 0.9961296 1.0646434 1.2725771 1.3248476 1.3664987 1.3914683 1.3941684 1.4830333 1.4841279 1.5960401 1.6097004 1.6321894 1.7384317 1.7447879 1.8331716 1.8467948 1.8661922 1.9424616 1.9455925 1.9686775 1.9951854 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.42621 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249448 -5.7249425 -3.2486671 -3.2486638 -3.2392798 -3.2392761 -3.2138703 -3.2138677 -1.9852408 -1.9851692 -1.9849278 -1.9848928 -1.9824773 -1.9823332 -1.9799120 -1.9799086 -1.9789120 -1.9788833 -1.9788515 -1.9788338 -1.9769464 -1.9768527 -1.9757227 -1.9756187 -1.9745441 -1.9744153 -1.9729206 -1.9728325 -0.2279956 -0.1415824 -0.0189670 -0.0059969 0.1943122 0.2709980 0.3104933 0.3403411 0.3799814 0.4060807 0.4389102 0.4603041 0.4731687 0.4794428 0.5511078 0.5591868 0.5854952 0.6050434 0.6564634 0.6696011 0.7483780 0.7667343 0.7961866 0.8074928 0.8897348 0.9361182 0.9960576 1.0640946 1.2728644 1.3252652 1.3667493 1.3918325 1.3935851 1.4833683 1.4836666 1.5955691 1.6092329 1.6315787 1.7388232 1.7451930 1.8335848 1.8466864 1.8657892 1.9430243 1.9461879 1.9685953 1.9944632 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.42676 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249445 -5.7249422 -3.2486703 -3.2486670 -3.2392795 -3.2392758 -3.2138700 -3.2138674 -1.9852406 -1.9851686 -1.9849269 -1.9848927 -1.9824778 -1.9823340 -1.9799093 -1.9799061 -1.9789127 -1.9788837 -1.9788523 -1.9788350 -1.9769460 -1.9768530 -1.9757212 -1.9756179 -1.9745434 -1.9744157 -1.9729201 -1.9728327 -0.2275557 -0.1416804 -0.0187300 -0.0058443 0.1942102 0.2704404 0.3104100 0.3400001 0.3804101 0.4063851 0.4389819 0.4602199 0.4729785 0.4792016 0.5511207 0.5591451 0.5856059 0.6050321 0.6565439 0.6695985 0.7484303 0.7669477 0.7963852 0.8070617 0.8894226 0.9356609 0.9959881 1.0635476 1.2731532 1.3256827 1.3669992 1.3921969 1.3930025 1.4832055 1.4837040 1.5950979 1.6087670 1.6309698 1.7392154 1.7455982 1.8340000 1.8465736 1.8653858 1.9435883 1.9467841 1.9685189 1.9937418 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.42731 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249442 -5.7249420 -3.2486735 -3.2486703 -3.2392791 -3.2392755 -3.2138696 -3.2138671 -1.9852405 -1.9851681 -1.9849260 -1.9848926 -1.9824783 -1.9823348 -1.9799067 -1.9799036 -1.9789133 -1.9788841 -1.9788531 -1.9788362 -1.9769455 -1.9768533 -1.9757198 -1.9756170 -1.9745427 -1.9744161 -1.9729196 -1.9728329 -0.2271158 -0.1417806 -0.0184940 -0.0056929 0.1941117 0.2698839 0.3103274 0.3396605 0.3808386 0.4066891 0.4390541 0.4601349 0.4727867 0.4789610 0.5511338 0.5591035 0.5857167 0.6050205 0.6566244 0.6695957 0.7484834 0.7671623 0.7965832 0.8066322 0.8891122 0.9352038 0.9959211 1.0630025 1.2734434 1.3261003 1.3672485 1.3924207 1.3925615 1.4827448 1.4840405 1.5946268 1.6083029 1.6303626 1.7396084 1.7460036 1.8344171 1.8464565 1.8649820 1.9441535 1.9473813 1.9684484 1.9930213 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.42786 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249440 -5.7249417 -3.2486767 -3.2486735 -3.2392787 -3.2392751 -3.2138693 -3.2138669 -1.9852403 -1.9851676 -1.9849250 -1.9848924 -1.9824787 -1.9823356 -1.9799040 -1.9799010 -1.9789140 -1.9788845 -1.9788539 -1.9788374 -1.9769450 -1.9768535 -1.9757183 -1.9756162 -1.9745420 -1.9744164 -1.9729191 -1.9728330 -0.2266761 -0.1418831 -0.0182589 -0.0055427 0.1940167 0.2693286 0.3102455 0.3393223 0.3812668 0.4069926 0.4391268 0.4600488 0.4725933 0.4787210 0.5511470 0.5590618 0.5858277 0.6050083 0.6567050 0.6695927 0.7485372 0.7673780 0.7967806 0.8062041 0.8888036 0.9347468 0.9958564 1.0624592 1.2737351 1.3265180 1.3674969 1.3918397 1.3929263 1.4822844 1.4843777 1.5941556 1.6078405 1.6297572 1.7400021 1.7464090 1.8348362 1.8463349 1.8645777 1.9447199 1.9479793 1.9683837 1.9923018 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.42841 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249437 -5.7249415 -3.2486799 -3.2486767 -3.2392784 -3.2392748 -3.2138690 -3.2138666 -1.9852401 -1.9851671 -1.9849241 -1.9848922 -1.9824792 -1.9823364 -1.9799014 -1.9798985 -1.9789146 -1.9788849 -1.9788547 -1.9788386 -1.9769446 -1.9768538 -1.9757169 -1.9756153 -1.9745414 -1.9744168 -1.9729186 -1.9728332 -0.2262366 -0.1419878 -0.0180248 -0.0053937 0.1939252 0.2687744 0.3101643 0.3389854 0.3816949 0.4072958 0.4392001 0.4599617 0.4723982 0.4784818 0.5511604 0.5590202 0.5859389 0.6049958 0.6567856 0.6695896 0.7485917 0.7675948 0.7969772 0.8057774 0.8884970 0.9342900 0.9957941 1.0619176 1.2740283 1.3269356 1.3677446 1.3912595 1.3932912 1.4818244 1.4847157 1.5936844 1.6073800 1.6291535 1.7403965 1.7468147 1.8352573 1.8462090 1.8641730 1.9452875 1.9485783 1.9683249 1.9915832 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.42896 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249435 -5.7249412 -3.2486831 -3.2486799 -3.2392780 -3.2392745 -3.2138687 -3.2138663 -1.9852400 -1.9851667 -1.9849232 -1.9848920 -1.9824796 -1.9823372 -1.9798988 -1.9798961 -1.9789152 -1.9788852 -1.9788555 -1.9788397 -1.9769441 -1.9768541 -1.9757155 -1.9756145 -1.9745407 -1.9744172 -1.9729181 -1.9728333 -0.2257973 -0.1420948 -0.0177916 -0.0052459 0.1938371 0.2682214 0.3100839 0.3386499 0.3821227 0.4075986 0.4392740 0.4598736 0.4722015 0.4782432 0.5511740 0.5589786 0.5860503 0.6049828 0.6568663 0.6695862 0.7486469 0.7678128 0.7971732 0.8053523 0.8881923 0.9338333 0.9957343 1.0613779 1.2743230 1.3273533 1.3679915 1.3906801 1.3936562 1.4813648 1.4850544 1.5932132 1.6069212 1.6285517 1.7407917 1.7472204 1.8356803 1.8460788 1.8637679 1.9458561 1.9491781 1.9682718 1.9908656 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.42952 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249432 -5.7249410 -3.2486862 -3.2486830 -3.2392776 -3.2392741 -3.2138684 -3.2138661 -1.9852398 -1.9851663 -1.9849222 -1.9848918 -1.9824800 -1.9823380 -1.9798962 -1.9798936 -1.9789158 -1.9788856 -1.9788563 -1.9788409 -1.9769436 -1.9768543 -1.9757140 -1.9756136 -1.9745400 -1.9744175 -1.9729176 -1.9728335 -0.2253581 -0.1422041 -0.0175593 -0.0050993 0.1937525 0.2676696 0.3100043 0.3383158 0.3825504 0.4079009 0.4393484 0.4597846 0.4720032 0.4780053 0.5511878 0.5589370 0.5861618 0.6049693 0.6569470 0.6695826 0.7487028 0.7680319 0.7973684 0.8049286 0.8878896 0.9333768 0.9956769 1.0608400 1.2746191 1.3277709 1.3682375 1.3901014 1.3940213 1.4809056 1.4853938 1.5927420 1.6064643 1.6279518 1.7411875 1.7476262 1.8361052 1.8459443 1.8633624 1.9464258 1.9497788 1.9682246 1.9901491 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.43007 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249430 -5.7249408 -3.2486893 -3.2486861 -3.2392773 -3.2392738 -3.2138681 -3.2138658 -1.9852397 -1.9851659 -1.9849213 -1.9848916 -1.9824805 -1.9823387 -1.9798937 -1.9798912 -1.9789164 -1.9788860 -1.9788571 -1.9788420 -1.9769432 -1.9768546 -1.9757126 -1.9756128 -1.9745393 -1.9744179 -1.9729171 -1.9728336 -0.2249191 -0.1423156 -0.0173281 -0.0049539 0.1936715 0.2671189 0.3099254 0.3379831 0.3829778 0.4082029 0.4394234 0.4596945 0.4718033 0.4777681 0.5512017 0.5588954 0.5862734 0.6049554 0.6570278 0.6695789 0.7487594 0.7682521 0.7975627 0.8045064 0.8875890 0.9329205 0.9956219 1.0603040 1.2749167 1.3281885 1.3684825 1.3895236 1.3943865 1.4804468 1.4857340 1.5922708 1.6060093 1.6273537 1.7415840 1.7480322 1.8365320 1.8458055 1.8629565 1.9469965 1.9503803 1.9681832 1.9894337 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.43062 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249427 -5.7249405 -3.2486924 -3.2486892 -3.2392769 -3.2392735 -3.2138678 -3.2138656 -1.9852395 -1.9851655 -1.9849204 -1.9848913 -1.9824809 -1.9823395 -1.9798911 -1.9798887 -1.9789170 -1.9788863 -1.9788579 -1.9788432 -1.9769427 -1.9768549 -1.9757112 -1.9756120 -1.9745387 -1.9744183 -1.9729166 -1.9728338 -0.2244803 -0.1424294 -0.0170978 -0.0048097 0.1935939 0.2665694 0.3098473 0.3376518 0.3834050 0.4085044 0.4394990 0.4596034 0.4716018 0.4775316 0.5512158 0.5588539 0.5863852 0.6049410 0.6571086 0.6695749 0.7488167 0.7684734 0.7977562 0.8040857 0.8872904 0.9324644 0.9955694 1.0597697 1.2752157 1.3286062 1.3687266 1.3889465 1.3947517 1.4799885 1.4860750 1.5917996 1.6055563 1.6267576 1.7419812 1.7484383 1.8369607 1.8456623 1.8625502 1.9475682 1.9509827 1.9681476 1.9887193 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.43117 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249425 -5.7249403 -3.2486955 -3.2486923 -3.2392766 -3.2392732 -3.2138675 -3.2138653 -1.9852394 -1.9851651 -1.9849195 -1.9848910 -1.9824813 -1.9823403 -1.9798886 -1.9798863 -1.9789176 -1.9788867 -1.9788587 -1.9788443 -1.9769422 -1.9768552 -1.9757098 -1.9756112 -1.9745380 -1.9744187 -1.9729161 -1.9728340 -0.2240417 -0.1425454 -0.0168686 -0.0046667 0.1935198 0.2660211 0.3097699 0.3373220 0.3838320 0.4088054 0.4395751 0.4595113 0.4713987 0.4772957 0.5512301 0.5588124 0.5864971 0.6049262 0.6571894 0.6695708 0.7488748 0.7686958 0.7979488 0.8036665 0.8869940 0.9320086 0.9955192 1.0592374 1.2755162 1.3290238 1.3689698 1.3883702 1.3951169 1.4795307 1.4864166 1.5913285 1.6051052 1.6261633 1.7423790 1.7488444 1.8373913 1.8455150 1.8621436 1.9481407 1.9515860 1.9681177 1.9880062 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.43172 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249422 -5.7249401 -3.2486986 -3.2486954 -3.2392762 -3.2392728 -3.2138672 -3.2138650 -1.9852392 -1.9851648 -1.9849185 -1.9848908 -1.9824817 -1.9823410 -1.9798861 -1.9798840 -1.9789182 -1.9788870 -1.9788594 -1.9788455 -1.9769418 -1.9768554 -1.9757084 -1.9756104 -1.9745373 -1.9744190 -1.9729156 -1.9728341 -0.2236033 -0.1426638 -0.0166403 -0.0045249 0.1934491 0.2654740 0.3096934 0.3369936 0.3842588 0.4091060 0.4396518 0.4594182 0.4711940 0.4770606 0.5512445 0.5587709 0.5866091 0.6049110 0.6572703 0.6695664 0.7489337 0.7689192 0.7981404 0.8032489 0.8866997 0.9315529 0.9954716 1.0587068 1.2758181 1.3294414 1.3692118 1.3877947 1.3954821 1.4790734 1.4867590 1.5908573 1.6046561 1.6255710 1.7427775 1.7492506 1.8378238 1.8453634 1.8617366 1.9487141 1.9521901 1.9680936 1.9872943 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.43227 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249420 -5.7249398 -3.2487016 -3.2486984 -3.2392759 -3.2392725 -3.2138669 -3.2138648 -1.9852391 -1.9851645 -1.9849176 -1.9848905 -1.9824821 -1.9823418 -1.9798836 -1.9798816 -1.9789188 -1.9788873 -1.9788602 -1.9788466 -1.9769413 -1.9768557 -1.9757071 -1.9756096 -1.9745366 -1.9744194 -1.9729151 -1.9728343 -0.2231651 -0.1427843 -0.0164130 -0.0043844 0.1933820 0.2649282 0.3096177 0.3366666 0.3846853 0.4094062 0.4397290 0.4593241 0.4709878 0.4768261 0.5512591 0.5587295 0.5867213 0.6048953 0.6573511 0.6695618 0.7489933 0.7691437 0.7983310 0.8028327 0.8864077 0.9310975 0.9954263 1.0581781 1.2761214 1.3298590 1.3694528 1.3872201 1.3958472 1.4786167 1.4871022 1.5903863 1.6042091 1.6249807 1.7431766 1.7496569 1.8382582 1.8452076 1.8613292 1.9492882 1.9527951 1.9680752 1.9865838 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.43282 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249417 -5.7249396 -3.2487046 -3.2487014 -3.2392756 -3.2392722 -3.2138666 -3.2138645 -1.9852390 -1.9851642 -1.9849167 -1.9848901 -1.9824825 -1.9823425 -1.9798811 -1.9798793 -1.9789193 -1.9788877 -1.9788610 -1.9788477 -1.9769408 -1.9768560 -1.9757057 -1.9756088 -1.9745360 -1.9744198 -1.9729146 -1.9728345 -0.2227271 -0.1429072 -0.0161868 -0.0042451 0.1933183 0.2643835 0.3095428 0.3363411 0.3851116 0.4097060 0.4398067 0.4592289 0.4707801 0.4765924 0.5512739 0.5586881 0.5868335 0.6048791 0.6574320 0.6695570 0.7490536 0.7693693 0.7985206 0.8024180 0.8861180 0.9306424 0.9953835 1.0576513 1.2764262 1.3302765 1.3696927 1.3866462 1.3962122 1.4781605 1.4874460 1.5899153 1.6037642 1.6243924 1.7435763 1.7500633 1.8386944 1.8450476 1.8609215 1.9498629 1.9534009 1.9680625 1.9858747 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5240.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.43337 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249415 -5.7249394 -3.2487076 -3.2487044 -3.2392752 -3.2392719 -3.2138663 -3.2138643 -1.9852388 -1.9851639 -1.9849158 -1.9848898 -1.9824829 -1.9823432 -1.9798787 -1.9798769 -1.9789199 -1.9788880 -1.9788617 -1.9788488 -1.9769404 -1.9768562 -1.9757043 -1.9756081 -1.9745353 -1.9744202 -1.9729141 -1.9728346 -0.2222893 -0.1430322 -0.0159615 -0.0041071 0.1932582 0.2638401 0.3094687 0.3360171 0.3855376 0.4100052 0.4398851 0.4591327 0.4705708 0.4763593 0.5512888 0.5586467 0.5869458 0.6048625 0.6575130 0.6695520 0.7491147 0.7695959 0.7987091 0.8020049 0.8858305 0.9301876 0.9953432 1.0571264 1.2767325 1.3306940 1.3699314 1.3860731 1.3965772 1.4777049 1.4877906 1.5894443 1.6033214 1.6238061 1.7439766 1.7504697 1.8391325 1.8448835 1.8605135 1.9504382 1.9540075 1.9680556 1.9851670 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.43392 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249412 -5.7249392 -3.2487105 -3.2487074 -3.2392749 -3.2392716 -3.2138660 -3.2138641 -1.9852387 -1.9851637 -1.9849148 -1.9848895 -1.9824833 -1.9823440 -1.9798763 -1.9798746 -1.9789204 -1.9788883 -1.9788625 -1.9788499 -1.9769399 -1.9768565 -1.9757030 -1.9756073 -1.9745346 -1.9744206 -1.9729136 -1.9728348 -0.2218518 -0.1431596 -0.0157373 -0.0039703 0.1932015 0.2632980 0.3093954 0.3356946 0.3859634 0.4103041 0.4399639 0.4590354 0.4703599 0.4761269 0.5513039 0.5586054 0.5870582 0.6048454 0.6575939 0.6695467 0.7491766 0.7698235 0.7988965 0.8015933 0.8855455 0.9297330 0.9953053 1.0566033 1.2770401 1.3311114 1.3701689 1.3855008 1.3969420 1.4772500 1.4881360 1.5889734 1.6028807 1.6232218 1.7443775 1.7508762 1.8395725 1.8447153 1.8601051 1.9510140 1.9546149 1.9680542 1.9844610 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 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 0.43447 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249410 -5.7249389 -3.2487134 -3.2487103 -3.2392746 -3.2392713 -3.2138657 -3.2138638 -1.9852386 -1.9851634 -1.9849139 -1.9848891 -1.9824837 -1.9823447 -1.9798739 -1.9798724 -1.9789210 -1.9788886 -1.9788632 -1.9788510 -1.9769394 -1.9768568 -1.9757016 -1.9756065 -1.9745339 -1.9744209 -1.9729131 -1.9728350 -0.2214145 -0.1432892 -0.0155142 -0.0038348 0.1931483 0.2627571 0.3093230 0.3353735 0.3863889 0.4106024 0.4400433 0.4589371 0.4701476 0.4758953 0.5513192 0.5585641 0.5871707 0.6048279 0.6576749 0.6695412 0.7492392 0.7700521 0.7990826 0.8011833 0.8852629 0.9292787 0.9952698 1.0560820 1.2773492 1.3315288 1.3704051 1.3849294 1.3973067 1.4767957 1.4884820 1.5885026 1.6024422 1.6226397 1.7447790 1.7512827 1.8400142 1.8445430 1.8596965 1.9515901 1.9552232 1.9680586 1.9837566 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.43502 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249408 -5.7249387 -3.2487164 -3.2487132 -3.2392742 -3.2392710 -3.2138654 -3.2138636 -1.9852385 -1.9851632 -1.9849130 -1.9848887 -1.9824841 -1.9823454 -1.9798715 -1.9798701 -1.9789215 -1.9788889 -1.9788640 -1.9788521 -1.9769390 -1.9768571 -1.9757003 -1.9756058 -1.9745333 -1.9744213 -1.9729126 -1.9728351 -0.2209774 -0.1434210 -0.0152920 -0.0037006 0.1930985 0.2622174 0.3092515 0.3350539 0.3868142 0.4109003 0.4401233 0.4588377 0.4699337 0.4756643 0.5513346 0.5585229 0.5872833 0.6048099 0.6577558 0.6695355 0.7493026 0.7702817 0.7992676 0.8007748 0.8849827 0.9288248 0.9952368 1.0555627 1.2776597 1.3319461 1.3706401 1.3843587 1.3976712 1.4763420 1.4888288 1.5880319 1.6020060 1.6220596 1.7451811 1.7516892 1.8404578 1.8443666 1.8592875 1.9521663 1.9558323 1.9680685 1.9830542 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.43557 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249405 -5.7249385 -3.2487192 -3.2487161 -3.2392739 -3.2392707 -3.2138651 -3.2138633 -1.9852384 -1.9851631 -1.9849121 -1.9848883 -1.9824844 -1.9823461 -1.9798691 -1.9798679 -1.9789220 -1.9788892 -1.9788647 -1.9788532 -1.9769385 -1.9768573 -1.9756989 -1.9756050 -1.9745326 -1.9744217 -1.9729121 -1.9728353 -0.2205406 -0.1435551 -0.0150710 -0.0035676 0.1930523 0.2616791 0.3091809 0.3347359 0.3872392 0.4111978 0.4402038 0.4587373 0.4697184 0.4754340 0.5513502 0.5584816 0.5873959 0.6047914 0.6578368 0.6695295 0.7493669 0.7705123 0.7994512 0.8003678 0.8847051 0.9283712 0.9952063 1.0550452 1.2779717 1.3323633 1.3708737 1.3837889 1.3980354 1.4758891 1.4891764 1.5875612 1.6015721 1.6214817 1.7455837 1.7520958 1.8409033 1.8441862 1.8588783 1.9527426 1.9564422 1.9680841 1.9823537 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.43612 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249403 -5.7249383 -3.2487221 -3.2487190 -3.2392736 -3.2392704 -3.2138648 -3.2138631 -1.9852382 -1.9851629 -1.9849112 -1.9848879 -1.9824848 -1.9823468 -1.9798668 -1.9798656 -1.9789226 -1.9788895 -1.9788654 -1.9788543 -1.9769380 -1.9768576 -1.9756976 -1.9756043 -1.9745319 -1.9744221 -1.9729116 -1.9728355 -0.2201040 -0.1436915 -0.0148509 -0.0034360 0.1930095 0.2611420 0.3091111 0.3344194 0.3876640 0.4114947 0.4402848 0.4586358 0.4695015 0.4752045 0.5513659 0.5584405 0.5875085 0.6047725 0.6579177 0.6695232 0.7494319 0.7707439 0.7996335 0.7999624 0.8844301 0.9279179 0.9951782 1.0545297 1.2782850 1.3327804 1.3711058 1.3832199 1.3983995 1.4754369 1.4895246 1.5870907 1.6011404 1.6209059 1.7459869 1.7525024 1.8413505 1.8440018 1.8584688 1.9533186 1.9570529 1.9681052 1.9816555 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.43667 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249401 -5.7249381 -3.2487249 -3.2487218 -3.2392732 -3.2392701 -3.2138645 -3.2138629 -1.9852381 -1.9851627 -1.9849103 -1.9848875 -1.9824852 -1.9823475 -1.9798644 -1.9798634 -1.9789231 -1.9788898 -1.9788661 -1.9788553 -1.9769376 -1.9768579 -1.9756963 -1.9756036 -1.9745313 -1.9744224 -1.9729112 -1.9728356 -0.2196677 -0.1438301 -0.0146320 -0.0033056 0.1929702 0.2606062 0.3090422 0.3341044 0.3880885 0.4117912 0.4403664 0.4585333 0.4692832 0.4749756 0.5513818 0.5583993 0.5876212 0.6047531 0.6579987 0.6695167 0.7494977 0.7709764 0.7995585 0.7998144 0.8841577 0.9274650 0.9951526 1.0540160 1.2785998 1.3331975 1.3713366 1.3826517 1.3987633 1.4749855 1.4898736 1.5866202 1.6007111 1.6203323 1.7463906 1.7529090 1.8417996 1.8438135 1.8580590 1.9538943 1.9576644 1.9681318 1.9809597 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.43722 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249398 -5.7249379 -3.2487277 -3.2487246 -3.2392729 -3.2392698 -3.2138643 -3.2138626 -1.9852380 -1.9851626 -1.9849094 -1.9848870 -1.9824855 -1.9823482 -1.9798621 -1.9798612 -1.9789236 -1.9788901 -1.9788669 -1.9788564 -1.9769371 -1.9768582 -1.9756950 -1.9756028 -1.9745306 -1.9744228 -1.9729107 -1.9728358 -0.2192316 -0.1439709 -0.0144141 -0.0031765 0.1929344 0.2600717 0.3089743 0.3337909 0.3885127 0.4120872 0.4404486 0.4584297 0.4690634 0.4747475 0.5513979 0.5583582 0.5877340 0.6047332 0.6580796 0.6695100 0.7495643 0.7712099 0.7991563 0.7999938 0.8838880 0.9270124 0.9951294 1.0535042 1.2789159 1.3336144 1.3715659 1.3820843 1.3991268 1.4745349 1.4902233 1.5861499 1.6002842 1.6197609 1.7467948 1.7533156 1.8422504 1.8436213 1.8576490 1.9544692 1.9582766 1.9681640 1.9802666 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.43778 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249396 -5.7249376 -3.2487305 -3.2487274 -3.2392726 -3.2392695 -3.2138640 -3.2138624 -1.9852379 -1.9851625 -1.9849085 -1.9848866 -1.9824859 -1.9823489 -1.9798599 -1.9798591 -1.9789241 -1.9788904 -1.9788676 -1.9788574 -1.9769366 -1.9768584 -1.9756937 -1.9756021 -1.9745299 -1.9744232 -1.9729102 -1.9728360 -0.2187958 -0.1441140 -0.0141973 -0.0030487 0.1929021 0.2595385 0.3089072 0.3334790 0.3889366 0.4123827 0.4405313 0.4583249 0.4688422 0.4745200 0.5514141 0.5583171 0.5878467 0.6047129 0.6581606 0.6695030 0.7496318 0.7714443 0.7987555 0.8001718 0.8836211 0.9265602 0.9951087 1.0529943 1.2792335 1.3340313 1.3717936 1.3815178 1.3994900 1.4740850 1.4905738 1.5856797 1.5998598 1.6191918 1.7471995 1.7537221 1.8427030 1.8434251 1.8572388 1.9550431 1.9588897 1.9682016 1.9795765 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.43833 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249394 -5.7249374 -3.2487333 -3.2487302 -3.2392723 -3.2392692 -3.2138637 -3.2138622 -1.9852378 -1.9851624 -1.9849076 -1.9848861 -1.9824862 -1.9823496 -1.9798576 -1.9798569 -1.9789246 -1.9788907 -1.9788683 -1.9788585 -1.9769362 -1.9768587 -1.9756924 -1.9756014 -1.9745293 -1.9744236 -1.9729097 -1.9728362 -0.2183603 -0.1442593 -0.0139816 -0.0029222 0.1928732 0.2590066 0.3088411 0.3331686 0.3893602 0.4126777 0.4406145 0.4582191 0.4686195 0.4742933 0.5514305 0.5582761 0.5879595 0.6046921 0.6582415 0.6694957 0.7497000 0.7716797 0.7983564 0.8003482 0.8833569 0.9261085 0.9950905 1.0524864 1.2795525 1.3344480 1.3720197 1.3809521 1.3998528 1.4736360 1.4909249 1.5852096 1.5994378 1.6186249 1.7476048 1.7541287 1.8431574 1.8432252 1.8568283 1.9556157 1.9595036 1.9682447 1.9788898 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.43888 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249392 -5.7249372 -3.2487361 -3.2487330 -3.2392720 -3.2392689 -3.2138634 -3.2138619 -1.9852377 -1.9851623 -1.9849067 -1.9848857 -1.9824865 -1.9823503 -1.9798553 -1.9798548 -1.9789250 -1.9788909 -1.9788690 -1.9788595 -1.9769357 -1.9768590 -1.9756911 -1.9756007 -1.9745286 -1.9744240 -1.9729092 -1.9728363 -0.2179250 -0.1444069 -0.0137670 -0.0027971 0.1928479 0.2584761 0.3087759 0.3328599 0.3897836 0.4129722 0.4406982 0.4581122 0.4683954 0.4740673 0.5514470 0.5582352 0.5880723 0.6046709 0.6583224 0.6694881 0.7497691 0.7719159 0.7979588 0.8005230 0.8830957 0.9256571 0.9950747 1.0519803 1.2798728 1.3348645 1.3722442 1.3803872 1.4002153 1.4731879 1.4912768 1.5847397 1.5990183 1.6180603 1.7480104 1.7545352 1.8430215 1.8436136 1.8564177 1.9561863 1.9601182 1.9682933 1.9782070 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.43943 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249389 -5.7249370 -3.2487388 -3.2487357 -3.2392717 -3.2392686 -3.2138632 -3.2138617 -1.9852376 -1.9851622 -1.9849059 -1.9848852 -1.9824869 -1.9823509 -1.9798531 -1.9798527 -1.9789255 -1.9788912 -1.9788697 -1.9788605 -1.9769352 -1.9768593 -1.9756898 -1.9756000 -1.9745279 -1.9744244 -1.9729087 -1.9728365 -0.2174901 -0.1445567 -0.0135535 -0.0026733 0.1928259 0.2579469 0.3087117 0.3325527 0.3902067 0.4132663 0.4407825 0.4580042 0.4681698 0.4738420 0.5514637 0.5581942 0.5881851 0.6046492 0.6584033 0.6694803 0.7498391 0.7721531 0.7975629 0.8006961 0.8828373 0.9252062 0.9950615 1.0514762 1.2801946 1.3352810 1.3724670 1.3798231 1.4005774 1.4727407 1.4916295 1.5842699 1.5986013 1.6174981 1.7484166 1.7549417 1.8428140 1.8440715 1.8560068 1.9567545 1.9607336 1.9683472 1.9775286 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.43998 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249387 -5.7249368 -3.2487415 -3.2487384 -3.2392713 -3.2392684 -3.2138629 -3.2138615 -1.9852375 -1.9851622 -1.9849050 -1.9848847 -1.9824872 -1.9823516 -1.9798509 -1.9798506 -1.9789260 -1.9788914 -1.9788704 -1.9788616 -1.9769348 -1.9768595 -1.9756885 -1.9755993 -1.9745272 -1.9744247 -1.9729082 -1.9728367 -0.2170554 -0.1447087 -0.0133411 -0.0025508 0.1928075 0.2574191 0.3086485 0.3322470 0.3906294 0.4135598 0.4408674 0.4578950 0.4679429 0.4736174 0.5514806 0.5581533 0.5882979 0.6046270 0.6584841 0.6694722 0.7499099 0.7723911 0.7971685 0.8008676 0.8825819 0.9247557 0.9950506 1.0509740 1.2805178 1.3356972 1.3726881 1.3792599 1.4009391 1.4722944 1.4919828 1.5838002 1.5981870 1.6169381 1.7488232 1.7553481 1.8426028 1.8445312 1.8555957 1.9573194 1.9613497 1.9684064 1.9768555 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.44053 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249385 -5.7249366 -3.2487441 -3.2487411 -3.2392710 -3.2392681 -3.2138626 -3.2138613 -1.9852373 -1.9851622 -1.9849041 -1.9848842 -1.9824875 -1.9823523 -1.9798487 -1.9798486 -1.9789264 -1.9788917 -1.9788710 -1.9788626 -1.9769343 -1.9768598 -1.9756873 -1.9755987 -1.9745266 -1.9744251 -1.9729077 -1.9728369 -0.2166211 -0.1448629 -0.0131298 -0.0024296 0.1927925 0.2568926 0.3085862 0.3319430 0.3910519 0.4138528 0.4409527 0.4577847 0.4677146 0.4733936 0.5514976 0.5581125 0.5884107 0.6046043 0.6585650 0.6694638 0.7499815 0.7726301 0.7967757 0.8010372 0.8823295 0.9243057 0.9950423 1.0504737 1.2808423 1.3361133 1.3729074 1.3786975 1.4013003 1.4718490 1.4923369 1.5833308 1.5977752 1.6163806 1.7492303 1.7557544 1.8423879 1.8449926 1.8551845 1.9578802 1.9619667 1.9684710 1.9761884 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.44108 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249383 -5.7249364 -3.2487468 -3.2487438 -3.2392707 -3.2392678 -3.2138623 -3.2138610 -1.9852372 -1.9851622 -1.9849032 -1.9848837 -1.9824878 -1.9823529 -1.9798466 -1.9798465 -1.9789269 -1.9788919 -1.9788717 -1.9788636 -1.9769338 -1.9768601 -1.9756860 -1.9755980 -1.9745259 -1.9744255 -1.9729073 -1.9728370 -0.2161871 -0.1450194 -0.0129197 -0.0023098 0.1927810 0.2563675 0.3085249 0.3316406 0.3914740 0.4141453 0.4410387 0.4576733 0.4674849 0.4731704 0.5515148 0.5580717 0.5885234 0.6045812 0.6586458 0.6694551 0.7500540 0.7728698 0.7963845 0.8012050 0.8820802 0.9238561 0.9950364 1.0499753 1.2811682 1.3365293 1.3731249 1.3781360 1.4016611 1.4714047 1.4926917 1.5828614 1.5973661 1.6158255 1.7496377 1.7561607 1.8421694 1.8454558 1.8547731 1.9584357 1.9625843 1.9685409 1.9755287 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.44163 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249381 -5.7249362 -3.2487494 -3.2487464 -3.2392704 -3.2392675 -3.2138621 -3.2138608 -1.9852371 -1.9851622 -1.9849024 -1.9848832 -1.9824881 -1.9823536 -1.9798445 -1.9798444 -1.9789273 -1.9788922 -1.9788724 -1.9788646 -1.9769334 -1.9768604 -1.9756847 -1.9755973 -1.9745252 -1.9744259 -1.9729068 -1.9728372 -0.2157533 -0.1451781 -0.0127107 -0.0021914 0.1927729 0.2558437 0.3084645 0.3313398 0.3918959 0.4144372 0.4411251 0.4575608 0.4672538 0.4729480 0.5515321 0.5580310 0.5886361 0.6045575 0.6587265 0.6694462 0.7501273 0.7731105 0.7959949 0.8013710 0.8818341 0.9234071 0.9950331 1.0494789 1.2814955 1.3369450 1.3733405 1.3775753 1.4020214 1.4709613 1.4930472 1.5823922 1.5969598 1.6152728 1.7500456 1.7565668 1.8419474 1.8459207 1.8543615 1.9589844 1.9632027 1.9686160 1.9748777 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5240.533 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.44218 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249379 -5.7249360 -3.2487520 -3.2487490 -3.2392701 -3.2392673 -3.2138618 -3.2138606 -1.9852370 -1.9851622 -1.9849015 -1.9848826 -1.9824884 -1.9823542 -1.9798425 -1.9798423 -1.9789278 -1.9788924 -1.9788731 -1.9788656 -1.9769329 -1.9768606 -1.9756835 -1.9755967 -1.9745246 -1.9744263 -1.9729063 -1.9728374 -0.2153199 -0.1453390 -0.0125028 -0.0020743 0.1927683 0.2553214 0.3084052 0.3310406 0.3923174 0.4147287 0.4412121 0.4574471 0.4670214 0.4727263 0.5515496 0.5579903 0.5887488 0.6045335 0.6588072 0.6694369 0.7502016 0.7733519 0.7956070 0.8015350 0.8815912 0.9229585 0.9950322 1.0489845 1.2818242 1.3373605 1.3735541 1.3770155 1.4023811 1.4705190 1.4934034 1.5819233 1.5965561 1.6147225 1.7504539 1.7569729 1.8417218 1.8463873 1.8539498 1.9595242 1.9638219 1.9686964 1.9742375 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.44273 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249376 -5.7249358 -3.2487546 -3.2487516 -3.2392698 -3.2392670 -3.2138616 -3.2138604 -1.9852369 -1.9851622 -1.9849007 -1.9848821 -1.9824887 -1.9823548 -1.9798405 -1.9798402 -1.9789282 -1.9788926 -1.9788737 -1.9788665 -1.9769324 -1.9768609 -1.9756823 -1.9755960 -1.9745239 -1.9744267 -1.9729058 -1.9728376 -0.2148869 -0.1455021 -0.0122961 -0.0019586 0.1927671 0.2548004 0.3083470 0.3307430 0.3927386 0.4150196 0.4412997 0.4573322 0.4667877 0.4725053 0.5515672 0.5579496 0.5888615 0.6045089 0.6588879 0.6694273 0.7502767 0.7735942 0.7952206 0.8016970 0.8813515 0.9225104 0.9950338 1.0484920 1.2821543 1.3377759 1.3737658 1.3764565 1.4027403 1.4700778 1.4937604 1.5814544 1.5961553 1.6141748 1.7508625 1.7573788 1.8414927 1.8468556 1.8535380 1.9600525 1.9644418 1.9687819 1.9736108 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.44328 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249374 -5.7249356 -3.2487572 -3.2487542 -3.2392695 -3.2392667 -3.2138613 -3.2138602 -1.9852368 -1.9851622 -1.9848998 -1.9848815 -1.9824890 -1.9823555 -1.9798385 -1.9798381 -1.9789286 -1.9788928 -1.9788744 -1.9788675 -1.9769320 -1.9768612 -1.9756810 -1.9755954 -1.9745232 -1.9744271 -1.9729053 -1.9728377 -0.2144541 -0.1456675 -0.0120906 -0.0018442 0.1927694 0.2542809 0.3082897 0.3304471 0.3931595 0.4153100 0.4413877 0.4572162 0.4665526 0.4722850 0.5515850 0.5579090 0.5889741 0.6044838 0.6589685 0.6694175 0.7503527 0.7738373 0.7948359 0.8018569 0.8811152 0.9220629 0.9950378 1.0480015 1.2824857 1.3381910 1.3739755 1.3758983 1.4030989 1.4696376 1.4941180 1.5809858 1.5957573 1.6136296 1.7512715 1.7577846 1.8412603 1.8473256 1.8531261 1.9605658 1.9650624 1.9688726 1.9730010 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 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 0.44383 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249372 -5.7249354 -3.2487597 -3.2487567 -3.2392693 -3.2392665 -3.2138610 -3.2138600 -1.9852367 -1.9851623 -1.9848990 -1.9848810 -1.9824893 -1.9823561 -1.9798366 -1.9798360 -1.9789290 -1.9788930 -1.9788750 -1.9788685 -1.9769315 -1.9768615 -1.9756798 -1.9755948 -1.9745226 -1.9744274 -1.9729049 -1.9728379 -0.2140218 -0.1458350 -0.0118862 -0.0017313 0.1927752 0.2537627 0.3082335 0.3301529 0.3935800 0.4155999 0.4414763 0.4570990 0.4663163 0.4720655 0.5516029 0.5578685 0.5890866 0.6044583 0.6590491 0.6694073 0.7504296 0.7740812 0.7944528 0.8020147 0.8808822 0.9216159 0.9950444 1.0475129 1.2828185 1.3386059 1.3741830 1.3753410 1.4034570 1.4691986 1.4944764 1.5805174 1.5953621 1.6130869 1.7516809 1.7581903 1.8410244 1.8477973 1.8527141 1.9610592 1.9656838 1.9689684 1.9724131 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.44438 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249370 -5.7249353 -3.2487622 -3.2487592 -3.2392690 -3.2392662 -3.2138608 -3.2138598 -1.9852366 -1.9851624 -1.9848981 -1.9848804 -1.9824896 -1.9823567 -1.9798347 -1.9798340 -1.9789294 -1.9788933 -1.9788757 -1.9788694 -1.9769310 -1.9768617 -1.9756786 -1.9755942 -1.9745219 -1.9744278 -1.9729044 -1.9728381 -0.2135897 -0.1460048 -0.0116829 -0.0016197 0.1927843 0.2532460 0.3081783 0.3298603 0.3940003 0.4158892 0.4415655 0.4569806 0.4660786 0.4718467 0.5516210 0.5578280 0.5891991 0.6044323 0.6591296 0.6693968 0.7505074 0.7743258 0.7940713 0.8021704 0.8806527 0.9211695 0.9950535 1.0470263 1.2831526 1.3390205 1.3743884 1.3747846 1.4038144 1.4687607 1.4948355 1.5800492 1.5949699 1.6125468 1.7520906 1.7585958 1.8407852 1.8482707 1.8523019 1.9615261 1.9663058 1.9690692 1.9718537 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.44493 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249368 -5.7249351 -3.2487647 -3.2487617 -3.2392687 -3.2392660 -3.2138605 -3.2138596 -1.9852365 -1.9851624 -1.9848973 -1.9848798 -1.9824899 -1.9823573 -1.9798328 -1.9798320 -1.9789298 -1.9788935 -1.9788763 -1.9788704 -1.9769306 -1.9768620 -1.9756774 -1.9755935 -1.9745212 -1.9744282 -1.9729039 -1.9728383 -0.2131580 -0.1461767 -0.0114809 -0.0015095 0.1927969 0.2527307 0.3081242 0.3295693 0.3944201 0.4161779 0.4416552 0.4568610 0.4658397 0.4716286 0.5516392 0.5577876 0.5893115 0.6044058 0.6592101 0.6693860 0.7505861 0.7745713 0.7936915 0.8023238 0.8804268 0.9207237 0.9950650 1.0465416 1.2834881 1.3394348 1.3742290 1.3745916 1.4041711 1.4683241 1.4951954 1.5795811 1.5945806 1.6120093 1.7525006 1.7590011 1.8405428 1.8487458 1.8518898 1.9619572 1.9669286 1.9691751 1.9713319 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.44548 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249366 -5.7249349 -3.2487671 -3.2487642 -3.2392684 -3.2392657 -3.2138603 -3.2138594 -1.9852364 -1.9851625 -1.9848965 -1.9848792 -1.9824901 -1.9823579 -1.9798309 -1.9798300 -1.9789302 -1.9788937 -1.9788769 -1.9788713 -1.9769301 -1.9768623 -1.9756762 -1.9755929 -1.9745206 -1.9744286 -1.9729034 -1.9728385 -0.2127267 -0.1463508 -0.0112801 -0.0014007 0.1928130 0.2522169 0.3080712 0.3292800 0.3948396 0.4164662 0.4417454 0.4567402 0.4655995 0.4714112 0.5516576 0.5577472 0.5894238 0.6043789 0.6592904 0.6693748 0.7506657 0.7748174 0.7933132 0.8024749 0.8802043 0.9202784 0.9950790 1.0460590 1.2838250 1.3398489 1.3736743 1.3747926 1.4045272 1.4678886 1.4955559 1.5791133 1.5941943 1.6114745 1.7529109 1.7594062 1.8402971 1.8492226 1.8514775 1.9623402 1.9675521 1.9692859 1.9708601 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.44604 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249364 -5.7249347 -3.2487696 -3.2487666 -3.2392681 -3.2392654 -3.2138600 -3.2138592 -1.9852363 -1.9851627 -1.9848956 -1.9848787 -1.9824904 -1.9823585 -1.9798290 -1.9798280 -1.9789306 -1.9788938 -1.9788776 -1.9788723 -1.9769296 -1.9768626 -1.9756750 -1.9755923 -1.9745199 -1.9744290 -1.9729029 -1.9728387 -0.2122958 -0.1465271 -0.0110804 -0.0012933 0.1928325 0.2517045 0.3080192 0.3289924 0.3952588 0.4167538 0.4418361 0.4566181 0.4653581 0.4711945 0.5516762 0.5577068 0.5895360 0.6043514 0.6593708 0.6693634 0.7507463 0.7750644 0.7929367 0.8026237 0.8799856 0.9198338 0.9950956 1.0455783 1.2841632 1.3402627 1.3731204 1.3749912 1.4048825 1.4674544 1.4959172 1.5786457 1.5938110 1.6109423 1.7533215 1.7598111 1.8400483 1.8497010 1.8510652 1.9626588 1.9681763 1.9694017 1.9704547 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.44659 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249362 -5.7249345 -3.2487720 -3.2487690 -3.2392678 -3.2392652 -3.2138598 -3.2138590 -1.9852362 -1.9851628 -1.9848948 -1.9848781 -1.9824906 -1.9823591 -1.9798271 -1.9798260 -1.9789310 -1.9788940 -1.9788782 -1.9788732 -1.9769292 -1.9768629 -1.9756739 -1.9755917 -1.9745192 -1.9744294 -1.9729025 -1.9728388 -0.2118652 -0.1467056 -0.0108820 -0.0011873 0.1928554 0.2511936 0.3079684 0.3287065 0.3956776 0.4170410 0.4419274 0.4564948 0.4651155 0.4709786 0.5516949 0.5576666 0.5896481 0.6043235 0.6594510 0.6693516 0.7508277 0.7753120 0.7925618 0.8027700 0.8797705 0.9193898 0.9951146 1.0450996 1.2845028 1.3406762 1.3725674 1.3751875 1.4052372 1.4670215 1.4962791 1.5781783 1.5934308 1.6104128 1.7537324 1.7602158 1.8397964 1.8501810 1.8506529 1.9628931 1.9688012 1.9695225 1.9701354 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.44714 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249360 -5.7249343 -3.2487744 -3.2487714 -3.2392676 -3.2392650 -3.2138595 -3.2138588 -1.9852361 -1.9851629 -1.9848940 -1.9848775 -1.9824909 -1.9823597 -1.9798253 -1.9798241 -1.9789313 -1.9788942 -1.9788788 -1.9788741 -1.9769287 -1.9768631 -1.9756727 -1.9755912 -1.9745186 -1.9744298 -1.9729020 -1.9728390 -0.2114351 -0.1468863 -0.0106847 -0.0010827 0.1928817 0.2506842 0.3079186 0.3284223 0.3960961 0.4173275 0.4420192 0.4563703 0.4648717 0.4707634 0.5517137 0.5576263 0.5897602 0.6042951 0.6595312 0.6693395 0.7509102 0.7755603 0.7921885 0.8029139 0.8795591 0.9189464 0.9951361 1.0446229 1.2848437 1.3410894 1.3720153 1.3753814 1.4055911 1.4665898 1.4966418 1.5777112 1.5930537 1.6098861 1.7541435 1.7606203 1.8395414 1.8502406 1.8506628 1.9630226 1.9694268 1.9696480 1.9699230 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.44769 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249358 -5.7249342 -3.2487768 -3.2487738 -3.2392673 -3.2392647 -3.2138593 -3.2138586 -1.9852360 -1.9851630 -1.9848932 -1.9848769 -1.9824911 -1.9823603 -1.9798235 -1.9798222 -1.9789317 -1.9788944 -1.9788794 -1.9788750 -1.9769282 -1.9768634 -1.9756715 -1.9755906 -1.9745179 -1.9744302 -1.9729015 -1.9728392 -0.2110053 -0.1470691 -0.0104887 -0.0009796 0.1929114 0.2501763 0.3078700 0.3281398 0.3965142 0.4176135 0.4421116 0.4562445 0.4646267 0.4705490 0.5517327 0.5575862 0.5898721 0.6042661 0.6596113 0.6693270 0.7509935 0.7758094 0.7918169 0.8030552 0.8793516 0.9185036 0.9951601 1.0441482 1.2851860 1.3415022 1.3714640 1.3755728 1.4059442 1.4661596 1.4970052 1.5772443 1.5926797 1.6093622 1.7545549 1.7610245 1.8392834 1.8498283 1.8511461 1.9630310 1.9697785 1.9698334 1.9700531 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 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 0.44824 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249356 -5.7249340 -3.2487791 -3.2487762 -3.2392670 -3.2392645 -3.2138591 -3.2138584 -1.9852359 -1.9851632 -1.9848924 -1.9848762 -1.9824914 -1.9823608 -1.9798217 -1.9798203 -1.9789321 -1.9788945 -1.9788800 -1.9788759 -1.9769278 -1.9768637 -1.9756704 -1.9755900 -1.9745172 -1.9744306 -1.9729010 -1.9728394 -0.2105759 -0.1472541 -0.0102939 -0.0008779 0.1929446 0.2496698 0.3078225 0.3278590 0.3969319 0.4178989 0.4422045 0.4561174 0.4643806 0.4703352 0.5517518 0.5575461 0.5899839 0.6042367 0.6596913 0.6693142 0.7510778 0.7760591 0.7914469 0.8031939 0.8791480 0.9180616 0.9951867 1.0436755 1.2855296 1.3419147 1.3709137 1.3757616 1.4062965 1.4657306 1.4973693 1.5767776 1.5923090 1.6088410 1.7549665 1.7614284 1.8390225 1.8494160 1.8516311 1.9629131 1.9698721 1.9699137 1.9706800 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.44879 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249354 -5.7249338 -3.2487814 -3.2487785 -3.2392667 -3.2392642 -3.2138588 -3.2138582 -1.9852357 -1.9851634 -1.9848916 -1.9848756 -1.9824916 -1.9823614 -1.9798200 -1.9798184 -1.9789324 -1.9788947 -1.9788806 -1.9788768 -1.9769273 -1.9768640 -1.9756692 -1.9755895 -1.9745166 -1.9744310 -1.9729006 -1.9728396 -0.2101469 -0.1474413 -0.0101003 -0.0007776 0.1929811 0.2491648 0.3077761 0.3275799 0.3973492 0.4181838 0.4422979 0.4559890 0.4641333 0.4701222 0.5517711 0.5575060 0.5900956 0.6042069 0.6597712 0.6693011 0.7511631 0.7763095 0.7910787 0.8033299 0.8789483 0.9176202 0.9952157 1.0432048 1.2858745 1.3423268 1.3703642 1.3759479 1.4066480 1.4653031 1.4977342 1.5763112 1.5919415 1.6083227 1.7553783 1.7618320 1.8387587 1.8490037 1.8521177 1.9626769 1.9700309 1.9700536 1.9713076 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.44934 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249353 -5.7249336 -3.2487837 -3.2487808 -3.2392665 -3.2392640 -3.2138586 -3.2138580 -1.9852356 -1.9851635 -1.9848908 -1.9848750 -1.9824918 -1.9823620 -1.9798182 -1.9798165 -1.9789327 -1.9788949 -1.9788812 -1.9788777 -1.9769268 -1.9768643 -1.9756681 -1.9755889 -1.9745159 -1.9744314 -1.9729001 -1.9728398 -0.2097184 -0.1476306 -0.0099080 -0.0006788 0.1930211 0.2486614 0.3077309 0.3273026 0.3977662 0.4184680 0.4423919 0.4558593 0.4638849 0.4699099 0.5517906 0.5574661 0.5902071 0.6041765 0.6598510 0.6692876 0.7512494 0.7765605 0.7907120 0.8034633 0.8787527 0.9171796 0.9952472 1.0427361 1.2862208 1.3427386 1.3698155 1.3761316 1.4069986 1.4648770 1.4980997 1.5758450 1.5915773 1.6078072 1.7557903 1.7622353 1.8384921 1.8485915 1.8526059 1.9623401 1.9701982 1.9702922 1.9719359 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.44989 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249351 -5.7249335 -3.2487860 -3.2487831 -3.2392662 -3.2392638 -3.2138584 -3.2138578 -1.9852355 -1.9851637 -1.9848901 -1.9848744 -1.9824920 -1.9823625 -1.9798165 -1.9798147 -1.9789331 -1.9788950 -1.9788818 -1.9788786 -1.9769264 -1.9768645 -1.9756670 -1.9755884 -1.9745152 -1.9744318 -1.9728996 -1.9728400 -0.2092903 -0.1478221 -0.0097169 -0.0005814 0.1930645 0.2481595 0.3076868 0.3270270 0.3981828 0.4187517 0.4424864 0.4557283 0.4636355 0.4696984 0.5518101 0.5574261 0.5903185 0.6041456 0.6599307 0.6692738 0.7513366 0.7768122 0.7903471 0.8035938 0.8785611 0.9167396 0.9952813 1.0422695 1.2865684 1.3431499 1.3692678 1.3763125 1.4073483 1.4644523 1.4984659 1.5753791 1.5912164 1.6072946 1.7562024 1.7626382 1.8382228 1.8481794 1.8530958 1.9619235 1.9703476 1.9706353 1.9725649 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.45044 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249349 -5.7249333 -3.2487882 -3.2487853 -3.2392660 -3.2392635 -3.2138581 -3.2138577 -1.9852354 -1.9851639 -1.9848893 -1.9848738 -1.9824923 -1.9823631 -1.9798148 -1.9798129 -1.9789334 -1.9788952 -1.9788824 -1.9788795 -1.9769259 -1.9768648 -1.9756659 -1.9755878 -1.9745146 -1.9744322 -1.9728992 -1.9728402 -0.2088626 -0.1480157 -0.0095271 -0.0004855 0.1931112 0.2476591 0.3076439 0.3267531 0.3985989 0.4190348 0.4425815 0.4555959 0.4633849 0.4694875 0.5518299 0.5573863 0.5904298 0.6041143 0.6600103 0.6692596 0.7514248 0.7770644 0.7899838 0.8037215 0.8783736 0.9163004 0.9953178 1.0418048 1.2869174 1.3435608 1.3687209 1.3764907 1.4076972 1.4640292 1.4988329 1.5749134 1.5908588 1.6067850 1.7566147 1.7630408 1.8379507 1.8477673 1.8535872 1.9614461 1.9705015 1.9710410 1.9731945 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.45099 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249347 -5.7249331 -3.2487904 -3.2487876 -3.2392657 -3.2392633 -3.2138579 -3.2138575 -1.9852353 -1.9851641 -1.9848885 -1.9848731 -1.9824925 -1.9823636 -1.9798131 -1.9798110 -1.9789337 -1.9788953 -1.9788829 -1.9788803 -1.9769254 -1.9768651 -1.9756647 -1.9755873 -1.9745139 -1.9744325 -1.9728987 -1.9728403 -0.2084353 -0.1482115 -0.0093385 -0.0003910 0.1931613 0.2471603 0.3076022 0.3264810 0.3990147 0.4193173 0.4426771 0.4554621 0.4631334 0.4692774 0.5518498 0.5573465 0.5905409 0.6040824 0.6600898 0.6692450 0.7515140 0.7773173 0.7896222 0.8038463 0.8781904 0.9158619 0.9953569 1.0413422 1.2872676 1.3439713 1.3681749 1.3766661 1.4080451 1.4636075 1.4992005 1.5744480 1.5905047 1.6062783 1.7570271 1.7634430 1.8376761 1.8473554 1.8540802 1.9609233 1.9706600 1.9714939 1.9738248 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 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 0.45154 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249345 -5.7249330 -3.2487926 -3.2487898 -3.2392654 -3.2392631 -3.2138577 -3.2138573 -1.9852352 -1.9851643 -1.9848878 -1.9848725 -1.9824927 -1.9823642 -1.9798114 -1.9798093 -1.9789340 -1.9788954 -1.9788835 -1.9788812 -1.9769250 -1.9768654 -1.9756636 -1.9755868 -1.9745132 -1.9744329 -1.9728982 -1.9728405 -0.2080085 -0.1484094 -0.0091513 -0.0002980 0.1932148 0.2466630 0.3075617 0.3262106 0.3994301 0.4195992 0.4427732 0.4553270 0.4628808 0.4690681 0.5518698 0.5573067 0.5906519 0.6040501 0.6601692 0.6692301 0.7516042 0.7775708 0.7892623 0.8039682 0.8780114 0.9154243 0.9953984 1.0408817 1.2876192 1.3443814 1.3676298 1.3768386 1.4083921 1.4631874 1.4995689 1.5739829 1.5901540 1.6057746 1.7574396 1.7638448 1.8373988 1.8469435 1.8545749 1.9603668 1.9708230 1.9719824 1.9744557 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.45209 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249343 -5.7249328 -3.2487948 -3.2487919 -3.2392652 -3.2392628 -3.2138575 -3.2138571 -1.9852350 -1.9851645 -1.9848870 -1.9848718 -1.9824929 -1.9823647 -1.9798098 -1.9798075 -1.9789343 -1.9788956 -1.9788841 -1.9788820 -1.9769245 -1.9768657 -1.9756625 -1.9755863 -1.9745126 -1.9744333 -1.9728977 -1.9728407 -0.2075822 -0.1486094 -0.0089652 -0.0002065 0.1932717 0.2461673 0.3075224 0.3259420 0.3998451 0.4198806 0.4428699 0.4551904 0.4626272 0.4688594 0.5518899 0.5572671 0.5907626 0.6040172 0.6602485 0.6692148 0.7516954 0.7778248 0.7889041 0.8040870 0.8778367 0.9149874 0.9954425 1.0404232 1.2879721 1.3447909 1.3670856 1.3770082 1.4087381 1.4627689 1.4999379 1.5735181 1.5898069 1.6052739 1.7578522 1.7642462 1.8371191 1.8465318 1.8550711 1.9597850 1.9709905 1.9724980 1.9750872 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 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 0.45264 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249342 -5.7249326 -3.2487970 -3.2487941 -3.2392649 -3.2392626 -3.2138572 -3.2138569 -1.9852349 -1.9851648 -1.9848863 -1.9848712 -1.9824930 -1.9823652 -1.9798081 -1.9798058 -1.9789346 -1.9788957 -1.9788846 -1.9788829 -1.9769240 -1.9768660 -1.9756615 -1.9755858 -1.9745119 -1.9744337 -1.9728973 -1.9728409 -0.2071563 -0.1488115 -0.0087805 -0.0001164 0.1933320 0.2456731 0.3074843 0.3256751 0.4002597 0.4201613 0.4429671 0.4550524 0.4623727 0.4686515 0.5519102 0.5572275 0.5908733 0.6039839 0.6603277 0.6691992 0.7517876 0.7780794 0.7885475 0.8042027 0.8776664 0.9145513 0.9954891 1.0399667 1.2883263 1.3452000 1.3665423 1.3771748 1.4090831 1.4623520 1.5003077 1.5730535 1.5894632 1.6047763 1.7582649 1.7646471 1.8368369 1.8461203 1.8555688 1.9591841 1.9711625 1.9730346 1.9757194 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.45319 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249340 -5.7249325 -3.2487991 -3.2487962 -3.2392647 -3.2392624 -3.2138570 -3.2138568 -1.9852348 -1.9851650 -1.9848856 -1.9848706 -1.9824932 -1.9823657 -1.9798065 -1.9798040 -1.9789348 -1.9788958 -1.9788852 -1.9788837 -1.9769236 -1.9768662 -1.9756604 -1.9755853 -1.9745113 -1.9744341 -1.9728968 -1.9728411 -0.2067308 -0.1490158 -0.0085971 -0.0000278 0.1933956 0.2451805 0.3074474 0.3254101 0.4006738 0.4204414 0.4430648 0.4549130 0.4621172 0.4684443 0.5519307 0.5571879 0.5909837 0.6039500 0.6604068 0.6691832 0.7518809 0.7783346 0.7881927 0.8043153 0.8775005 0.9141160 0.9955382 1.0395122 1.2886818 1.3456086 1.3659999 1.3773384 1.4094271 1.4619367 1.5006782 1.5725892 1.5891232 1.6042818 1.7586776 1.7650476 1.8365524 1.8457089 1.8560682 1.9585687 1.9713389 1.9735876 1.9763522 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.45374 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249338 -5.7249323 -3.2488012 -3.2487983 -3.2392645 -3.2392622 -3.2138568 -3.2138566 -1.9852347 -1.9851652 -1.9848848 -1.9848699 -1.9824934 -1.9823663 -1.9798049 -1.9798023 -1.9789351 -1.9788959 -1.9788858 -1.9788845 -1.9769231 -1.9768665 -1.9756593 -1.9755848 -1.9745106 -1.9744345 -1.9728963 -1.9728413 -0.2063059 -0.1492222 -0.0084149 0.0000593 0.1934626 0.2446896 0.3074118 0.3251468 0.4010875 0.4207209 0.4431631 0.4547720 0.4618609 0.4682379 0.5519513 0.5571484 0.5910940 0.6039157 0.6604857 0.6691668 0.7519751 0.7785902 0.7878395 0.8044246 0.8773392 0.9136816 0.9955898 1.0390599 1.2890387 1.3460167 1.3654584 1.3774989 1.4097700 1.4615231 1.5010493 1.5721253 1.5887867 1.6037905 1.7590904 1.7654475 1.8362655 1.8452977 1.8565691 1.9579420 1.9715196 1.9741536 1.9769856 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.45430 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249336 -5.7249322 -3.2488033 -3.2488004 -3.2392642 -3.2392620 -3.2138566 -3.2138564 -1.9852345 -1.9851655 -1.9848841 -1.9848693 -1.9824936 -1.9823668 -1.9798034 -1.9798007 -1.9789354 -1.9788960 -1.9788863 -1.9788853 -1.9769226 -1.9768668 -1.9756583 -1.9755843 -1.9745099 -1.9744349 -1.9728959 -1.9728415 -0.2058814 -0.1494306 -0.0082341 0.0001448 0.1935329 0.2442002 0.3073774 0.3248853 0.4015008 0.4209998 0.4432619 0.4546296 0.4616037 0.4680322 0.5519720 0.5571090 0.5912040 0.6038809 0.6605645 0.6691501 0.7520704 0.7788464 0.7874881 0.8045307 0.8771824 0.9132480 0.9956439 1.0386096 1.2893968 1.3464242 1.3649177 1.3776562 1.4101119 1.4611112 1.5014212 1.5716616 1.5884539 1.6033022 1.7595031 1.7658469 1.8359764 1.8448868 1.8570715 1.9573066 1.9717046 1.9747302 1.9776196 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.45485 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249335 -5.7249320 -3.2488053 -3.2488025 -3.2392640 -3.2392618 -3.2138564 -3.2138563 -1.9852344 -1.9851657 -1.9848834 -1.9848686 -1.9824937 -1.9823673 -1.9798018 -1.9797990 -1.9789356 -1.9788961 -1.9788868 -1.9788861 -1.9769222 -1.9768671 -1.9756572 -1.9755838 -1.9745093 -1.9744353 -1.9728954 -1.9728417 -0.2054575 -0.1496412 -0.0080546 0.0002289 0.1936065 0.2437124 0.3073442 0.3246256 0.4019137 0.4212781 0.4433613 0.4544856 0.4613457 0.4678272 0.5519929 0.5570697 0.5913139 0.6038455 0.6606431 0.6691329 0.7521668 0.7791030 0.7871383 0.8046335 0.8770303 0.9128153 0.9957005 1.0381613 1.2897563 1.3468311 1.3643780 1.3778102 1.4104527 1.4607010 1.5017938 1.5711982 1.5881249 1.6028172 1.7599159 1.7662458 1.8356852 1.8444760 1.8575755 1.9566642 1.9718940 1.9753156 1.9782543 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.45540 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249333 -5.7249319 -3.2488073 -3.2488045 -3.2392637 -3.2392616 -3.2138561 -3.2138561 -1.9852343 -1.9851660 -1.9848827 -1.9848680 -1.9824939 -1.9823678 -1.9798003 -1.9797974 -1.9789359 -1.9788962 -1.9788874 -1.9788869 -1.9769217 -1.9768674 -1.9756562 -1.9755834 -1.9745086 -1.9744357 -1.9728950 -1.9728419 -0.2050340 -0.1498538 -0.0078763 0.0003115 0.1936835 0.2432263 0.3073123 0.3243676 0.4023261 0.4215557 0.4434612 0.4543400 0.4610869 0.4676229 0.5520140 0.5570304 0.5914236 0.6038097 0.6607217 0.6691154 0.7522642 0.7793601 0.7867902 0.8047329 0.8768828 0.9123835 0.9957597 1.0377151 1.2901170 1.3472375 1.3638392 1.3779610 1.4107924 1.4602925 1.5021670 1.5707351 1.5877995 1.6023354 1.7603285 1.7666441 1.8353918 1.8440656 1.8580811 1.9560164 1.9720875 1.9759082 1.9788895 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.45595 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249331 -5.7249317 -3.2488093 -3.2488065 -3.2392635 -3.2392613 -3.2138559 -3.2138559 -1.9852341 -1.9851663 -1.9848820 -1.9848673 -1.9824941 -1.9823683 -1.9797988 -1.9797957 -1.9789361 -1.9788963 -1.9788879 -1.9788877 -1.9769212 -1.9768677 -1.9756551 -1.9755829 -1.9745079 -1.9744361 -1.9728945 -1.9728421 -0.2046111 -0.1500685 -0.0076995 0.0003926 0.1937639 0.2427418 0.3072817 0.3241115 0.4027381 0.4218327 0.4435616 0.4541928 0.4608273 0.4674194 0.5520351 0.5569912 0.5915330 0.6037733 0.6608000 0.6690975 0.7523627 0.7796177 0.7864439 0.8048289 0.8767401 0.9119526 0.9958213 1.0372710 1.2904790 1.3476432 1.3633013 1.3781085 1.4111310 1.4598859 1.5025410 1.5702724 1.5874780 1.6018569 1.7607411 1.7670417 1.8350965 1.8436554 1.8585881 1.9553642 1.9722853 1.9765071 1.9795254 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.45650 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249330 -5.7249316 -3.2488113 -3.2488085 -3.2392633 -3.2392611 -3.2138558 -3.2138557 -1.9852340 -1.9851665 -1.9848813 -1.9848667 -1.9824942 -1.9823687 -1.9797973 -1.9797941 -1.9789363 -1.9788964 -1.9788885 -1.9788884 -1.9769208 -1.9768680 -1.9756541 -1.9755825 -1.9745073 -1.9744365 -1.9728940 -1.9728423 -0.2041886 -0.1502853 -0.0075239 0.0004721 0.1938475 0.2422589 0.3072524 0.3238573 0.4031497 0.4221091 0.4436626 0.4540440 0.4605670 0.4672166 0.5520565 0.5569521 0.5916422 0.6037365 0.6608783 0.6690792 0.7524622 0.7798757 0.7860993 0.8049214 0.8766021 0.9115226 0.9958855 1.0368290 1.2908424 1.3480483 1.3627643 1.3782526 1.4114684 1.4594810 1.5029156 1.5698099 1.5871603 1.6013817 1.7611537 1.7674387 1.8347992 1.8432455 1.8590967 1.9547085 1.9724871 1.9771112 1.9801618 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.45705 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249328 -5.7249314 -3.2488133 -3.2488105 -3.2392630 -3.2392609 -3.2138556 -3.2138555 -1.9852339 -1.9851668 -1.9848806 -1.9848660 -1.9824943 -1.9823692 -1.9797958 -1.9797926 -1.9789366 -1.9788965 -1.9788893 -1.9788889 -1.9769203 -1.9768682 -1.9756531 -1.9755820 -1.9745066 -1.9744369 -1.9728936 -1.9728425 -0.2037667 -0.1505042 -0.0073497 0.0005502 0.1939345 0.2417777 0.3072244 0.3236048 0.4035607 0.4223849 0.4437641 0.4538935 0.4603061 0.4670145 0.5520779 0.5569130 0.5917513 0.6036992 0.6609563 0.6690605 0.7525628 0.7801341 0.7857563 0.8050103 0.8764691 0.9110936 0.9959522 1.0363891 1.2912070 1.3484528 1.3622282 1.3783932 1.4118047 1.4590780 1.5032910 1.5693478 1.5868465 1.6009098 1.7615661 1.7678350 1.8345000 1.8428359 1.8596068 1.9540500 1.9726931 1.9777199 1.9807988 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.45760 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249327 -5.7249313 -3.2488152 -3.2488124 -3.2392628 -3.2392607 -3.2138555 -3.2138553 -1.9852337 -1.9851671 -1.9848799 -1.9848654 -1.9824945 -1.9823697 -1.9797944 -1.9797910 -1.9789368 -1.9788966 -1.9788901 -1.9788894 -1.9769198 -1.9768685 -1.9756521 -1.9755816 -1.9745060 -1.9744373 -1.9728931 -1.9728427 -0.2033453 -0.1507251 -0.0071768 0.0006267 0.1940248 0.2412982 0.3071977 0.3233541 0.4039714 0.4226600 0.4438662 0.4537413 0.4600445 0.4668132 0.5520995 0.5568741 0.5918601 0.6036613 0.6610343 0.6690414 0.7526645 0.7803930 0.7854151 0.8050956 0.8763409 0.9106656 0.9960214 1.0359512 1.2915729 1.3488566 1.3616930 1.3785303 1.4121397 1.4586769 1.5036670 1.5688860 1.5865366 1.6004413 1.7619783 1.7682305 1.8341991 1.8424267 1.8601184 1.9533893 1.9729032 1.9783326 1.9814363 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.45815 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249325 -5.7249311 -3.2488171 -3.2488143 -3.2392626 -3.2392606 -3.2138553 -3.2138551 -1.9852336 -1.9851674 -1.9848793 -1.9848647 -1.9824946 -1.9823702 -1.9797929 -1.9797895 -1.9789370 -1.9788966 -1.9788908 -1.9788900 -1.9769194 -1.9768688 -1.9756511 -1.9755812 -1.9745053 -1.9744377 -1.9728927 -1.9728429 -0.2029245 -0.1509481 -0.0070053 0.0007016 0.1941184 0.2408203 0.3071723 0.3231053 0.4043815 0.4229345 0.4439688 0.4535874 0.4597824 0.4666126 0.5521212 0.5568351 0.5919686 0.6036229 0.6611120 0.6690219 0.7527673 0.7806522 0.7850756 0.8051773 0.8762177 0.9102385 0.9960932 1.0355155 1.2919401 1.3492597 1.3611587 1.3786638 1.4124736 1.4582777 1.5040438 1.5684245 1.5862307 1.5999763 1.7623904 1.7686253 1.8338964 1.8420178 1.8606316 1.9527268 1.9731173 1.9789489 1.9820745 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.45870 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249323 -5.7249310 -3.2488190 -3.2488162 -3.2392624 -3.2392604 -3.2138552 -3.2138549 -1.9852334 -1.9851677 -1.9848786 -1.9848641 -1.9824947 -1.9823706 -1.9797915 -1.9797879 -1.9789372 -1.9788967 -1.9788916 -1.9788905 -1.9769189 -1.9768691 -1.9756501 -1.9755808 -1.9745046 -1.9744381 -1.9728922 -1.9728431 -0.2025042 -0.1511731 -0.0068352 0.0007751 0.1942152 0.2403441 0.3071483 0.3228583 0.4047912 0.4232084 0.4440720 0.4534316 0.4595197 0.4664127 0.5521431 0.5567963 0.5920769 0.6035841 0.6611896 0.6690020 0.7528712 0.7809117 0.7847378 0.8052553 0.8760995 0.9098124 0.9961674 1.0350818 1.2923086 1.3496620 1.3606254 1.3787936 1.4128062 1.4578804 1.5044212 1.5679634 1.5859288 1.5995146 1.7628023 1.7690193 1.8335921 1.8416094 1.8611462 1.9520628 1.9733353 1.9795685 1.9827131 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.45925 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249322 -5.7249308 -3.2488208 -3.2488181 -3.2392621 -3.2392602 -3.2138550 -3.2138547 -1.9852333 -1.9851680 -1.9848780 -1.9848634 -1.9824949 -1.9823711 -1.9797902 -1.9797864 -1.9789374 -1.9788968 -1.9788923 -1.9788910 -1.9769184 -1.9768694 -1.9756491 -1.9755803 -1.9745040 -1.9744385 -1.9728917 -1.9728433 -0.2020845 -0.1514002 -0.0066664 0.0008470 0.1943154 0.2398696 0.3071256 0.3226132 0.4052004 0.4234816 0.4441757 0.4532740 0.4592565 0.4662135 0.5521651 0.5567575 0.5921850 0.6035447 0.6612670 0.6689817 0.7529762 0.7811716 0.7844018 0.8053295 0.8759864 0.9093874 0.9962442 1.0346503 1.2926783 1.3500637 1.3600930 1.3789198 1.4131376 1.4574850 1.5047993 1.5675026 1.5856309 1.5990565 1.7632139 1.7694125 1.8332862 1.8412013 1.8616623 1.9513977 1.9735573 1.9801909 1.9833524 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 2942.055 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 0.45980 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249320 -5.7249305 -3.2488227 -3.2488182 -3.2392616 -3.2392600 -3.2138548 -3.2138545 -1.9852296 -1.9851477 -1.9848530 -1.9848492 -1.9824050 -1.9823715 -1.9797828 -1.9797713 -1.9789372 -1.9788946 -1.9788734 -1.9788617 -1.9769134 -1.9768695 -1.9756453 -1.9755741 -1.9744841 -1.9744373 -1.9728882 -1.9728318 -0.2016653 -0.1516290 -0.0064989 0.0009175 0.1944188 0.2393970 0.3071043 0.3223711 0.4056092 0.4237546 0.4442855 0.4531146 0.4589930 0.4660151 0.5521877 0.5567218 0.5922929 0.6035078 0.6613517 0.6689612 0.7530845 0.7814319 0.7840677 0.8054114 0.8758802 0.9089635 0.9963235 1.0342210 1.2930496 1.3504645 1.3595629 1.3790428 1.4134679 1.4570917 1.5051783 1.5670424 1.5853385 1.5986019 1.7636255 1.7698048 1.8329824 1.8407940 1.8621803 1.9507329 1.9737948 1.9808552 1.9840016 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3168.367 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.46035 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249319 -5.7249304 -3.2488245 -3.2488200 -3.2392614 -3.2392598 -3.2138546 -3.2138543 -1.9852295 -1.9851479 -1.9848523 -1.9848487 -1.9824053 -1.9823719 -1.9797815 -1.9797698 -1.9789374 -1.9788947 -1.9788741 -1.9788623 -1.9769130 -1.9768698 -1.9756443 -1.9755737 -1.9744835 -1.9744377 -1.9728877 -1.9728321 -0.2012467 -0.1518601 -0.0063329 0.0009863 0.1945256 0.2389259 0.3070843 0.3221297 0.4060174 0.4240265 0.4443903 0.4529532 0.4587291 0.4658174 0.5522100 0.5566831 0.5924005 0.6034674 0.6614288 0.6689401 0.7531918 0.7816924 0.7837351 0.8054780 0.8757773 0.9085405 0.9964053 1.0337937 1.2934219 1.3508646 1.3590323 1.3791614 1.4137967 1.4567003 1.5055578 1.5665823 1.5850489 1.5981508 1.7640366 1.7701962 1.8326736 1.8403869 1.8626993 1.9500664 1.9740246 1.9814825 1.9846419 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.830 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.46090 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249317 -5.7249302 -3.2488262 -3.2488218 -3.2392612 -3.2392596 -3.2138545 -3.2138541 -1.9852293 -1.9851482 -1.9848517 -1.9848482 -1.9824056 -1.9823724 -1.9797801 -1.9797684 -1.9789376 -1.9788947 -1.9788749 -1.9788628 -1.9769126 -1.9768701 -1.9756434 -1.9755733 -1.9744829 -1.9744381 -1.9728873 -1.9728323 -0.2008287 -0.1520932 -0.0061682 0.0010535 0.1946355 0.2384566 0.3070657 0.3218901 0.4064252 0.4242978 0.4444956 0.4527898 0.4584649 0.4656205 0.5522324 0.5566445 0.5925078 0.6034265 0.6615057 0.6689186 0.7533001 0.7819532 0.7834042 0.8055407 0.8756796 0.9081187 0.9964896 1.0333685 1.2937955 1.3512638 1.3585026 1.3792762 1.4141243 1.4563110 1.5059380 1.5661226 1.5847634 1.5977033 1.7644473 1.7705866 1.8323635 1.8399803 1.8632199 1.9493993 1.9742582 1.9821121 1.9852828 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.46145 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249316 -5.7249302 -3.2488280 -3.2488243 -3.2392612 -3.2392599 -3.2138561 -3.2138544 -1.9852360 -1.9851600 -1.9848514 -1.9848498 -1.9824069 -1.9823902 -1.9797800 -1.9797694 -1.9789511 -1.9789367 -1.9789122 -1.9788634 -1.9769213 -1.9768893 -1.9756426 -1.9755732 -1.9745198 -1.9744486 -1.9728896 -1.9728394 -0.2004118 -0.1523287 -0.0060057 0.0011190 0.1947487 0.2379885 0.3070475 0.3216522 0.4068322 0.4245679 0.4446010 0.4526237 0.4582000 0.4654216 0.5522476 0.5566060 0.5926120 0.6033698 0.6615818 0.6688937 0.7534066 0.7822139 0.7830747 0.8055986 0.8755872 0.9076929 0.9965760 1.0329449 1.2941703 1.3516615 1.3579700 1.3793849 1.4144501 1.4559138 1.5063189 1.5656627 1.5844817 1.5972566 1.7648509 1.7709753 1.8320514 1.8395731 1.8637394 1.9487249 1.9744954 1.9827418 1.9859240 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.46200 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249314 -5.7249301 -3.2488298 -3.2488260 -3.2392610 -3.2392598 -3.2138560 -3.2138542 -1.9852358 -1.9851602 -1.9848508 -1.9848494 -1.9824071 -1.9823906 -1.9797787 -1.9797680 -1.9789513 -1.9789367 -1.9789130 -1.9788639 -1.9769208 -1.9768897 -1.9756417 -1.9755728 -1.9745193 -1.9744490 -1.9728891 -1.9728396 -0.1999950 -0.1525658 -0.0058439 0.0011831 0.1948652 0.2375226 0.3070317 0.3214163 0.4072389 0.4248378 0.4447074 0.4524561 0.4579354 0.4652261 0.5522704 0.5565675 0.5927188 0.6033278 0.6616583 0.6688713 0.7535172 0.7824752 0.7827473 0.8056533 0.8755001 0.9072733 0.9966654 1.0325239 1.2945464 1.3520590 1.3574422 1.3794917 1.4147750 1.4555286 1.5067004 1.5652036 1.5842047 1.5968164 1.7652610 1.7713636 1.8317389 1.8391675 1.8642629 1.9480574 1.9747365 1.9833754 1.9865658 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.46256 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249313 -5.7249299 -3.2488315 -3.2488277 -3.2392608 -3.2392596 -3.2138558 -3.2138541 -1.9852357 -1.9851605 -1.9848502 -1.9848489 -1.9824074 -1.9823910 -1.9797774 -1.9797666 -1.9789514 -1.9789368 -1.9789138 -1.9788644 -1.9769204 -1.9768900 -1.9756407 -1.9755724 -1.9745188 -1.9744494 -1.9728887 -1.9728399 -0.1995788 -0.1528049 -0.0056834 0.0012456 0.1949849 0.2370585 0.3070172 0.3211823 0.4076451 0.4251070 0.4448144 0.4522863 0.4576707 0.4650313 0.5522933 0.5565292 0.5928252 0.6032853 0.6617346 0.6688485 0.7536290 0.7824216 0.7827368 0.8057041 0.8754183 0.9068549 0.9967573 1.0321051 1.2949238 1.3524556 1.3569153 1.3795945 1.4150986 1.4551455 1.5070827 1.5647450 1.5839320 1.5963800 1.7656706 1.7717508 1.8314255 1.8387626 1.8647878 1.9473898 1.9749812 1.9840107 1.9872082 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.46311 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249311 -5.7249298 -3.2488332 -3.2488294 -3.2392606 -3.2392594 -3.2138556 -3.2138540 -1.9852355 -1.9851607 -1.9848496 -1.9848484 -1.9824076 -1.9823914 -1.9797761 -1.9797652 -1.9789516 -1.9789368 -1.9789145 -1.9788649 -1.9769200 -1.9768903 -1.9756398 -1.9755721 -1.9745182 -1.9744499 -1.9728883 -1.9728402 -0.1991632 -0.1530460 -0.0055244 0.0013066 0.1951079 0.2365961 0.3070042 0.3209502 0.4080509 0.4253756 0.4449219 0.4521142 0.4574060 0.4648372 0.5523163 0.5564909 0.5929314 0.6032424 0.6618108 0.6688253 0.7537419 0.7820977 0.7829985 0.8057507 0.8753420 0.9064376 0.9968517 1.0316884 1.2953024 1.3528513 1.3563893 1.3796932 1.4154208 1.4547646 1.5074656 1.5642867 1.5836637 1.5959472 1.7660797 1.7721368 1.8311111 1.8383584 1.8653142 1.9467222 1.9752296 1.9846477 1.9878510 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.46366 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249310 -5.7249297 -3.2488348 -3.2488311 -3.2392604 -3.2392592 -3.2138554 -3.2138538 -1.9852354 -1.9851610 -1.9848490 -1.9848480 -1.9824078 -1.9823918 -1.9797749 -1.9797638 -1.9789517 -1.9789368 -1.9789153 -1.9788655 -1.9769195 -1.9768907 -1.9756389 -1.9755717 -1.9745177 -1.9744503 -1.9728878 -1.9728404 -0.1987482 -0.1532890 -0.0053668 0.0013659 0.1952341 0.2361356 0.3069925 0.3207200 0.4084561 0.4256435 0.4450300 0.4519399 0.4571413 0.4646439 0.5523394 0.5564528 0.5930373 0.6031989 0.6618867 0.6688017 0.7538560 0.7817755 0.7832605 0.8057933 0.8752710 0.9060215 0.9969486 1.0312739 1.2956823 1.3532460 1.3558643 1.3797877 1.4157417 1.4543858 1.5078492 1.5638288 1.5833998 1.5955183 1.7664883 1.7725216 1.8307958 1.8379547 1.8658420 1.9460547 1.9754816 1.9852863 1.9884943 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.46421 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249309 -5.7249296 -3.2488365 -3.2488327 -3.2392602 -3.2392591 -3.2138553 -3.2138537 -1.9852352 -1.9851612 -1.9848484 -1.9848475 -1.9824080 -1.9823922 -1.9797736 -1.9797625 -1.9789518 -1.9789369 -1.9789161 -1.9788660 -1.9769191 -1.9768910 -1.9756380 -1.9755714 -1.9745172 -1.9744507 -1.9728874 -1.9728407 -0.1983339 -0.1535340 -0.0052106 0.0014237 0.1953634 0.2356768 0.3069823 0.3204916 0.4088607 0.4259107 0.4451386 0.4517631 0.4568767 0.4644513 0.5523627 0.5564147 0.5931429 0.6031549 0.6619624 0.6687776 0.7539713 0.7814550 0.7835226 0.8058318 0.8752055 0.9056067 0.9970481 1.0308615 1.2960634 1.3536397 1.3553403 1.3798780 1.4160612 1.4540091 1.5082335 1.5633712 1.5831403 1.5950932 1.7668964 1.7729050 1.8304798 1.8375518 1.8663712 1.9453874 1.9757371 1.9859265 1.9891380 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.46476 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249307 -5.7249295 -3.2488381 -3.2488344 -3.2392600 -3.2392589 -3.2138551 -3.2138536 -1.9852350 -1.9851615 -1.9848479 -1.9848470 -1.9824083 -1.9823926 -1.9797724 -1.9797612 -1.9789520 -1.9789369 -1.9789168 -1.9788665 -1.9769187 -1.9768913 -1.9756371 -1.9755710 -1.9745167 -1.9744511 -1.9728869 -1.9728410 -0.1979202 -0.1537810 -0.0050559 0.0014799 0.1954960 0.2352198 0.3069736 0.3202652 0.4092649 0.4261773 0.4452478 0.4515839 0.4566124 0.4642594 0.5523861 0.5563767 0.5932483 0.6031103 0.6620379 0.6687531 0.7540877 0.7811363 0.7837848 0.8058660 0.8751456 0.9051930 0.9971500 1.0304513 1.2964458 1.3540324 1.3548171 1.3799640 1.4163792 1.4536347 1.5086185 1.5629141 1.5828853 1.5946719 1.7673039 1.7732872 1.8301631 1.8371497 1.8669019 1.9447204 1.9759962 1.9865680 1.9897822 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.46531 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249306 -5.7249293 -3.2488397 -3.2488360 -3.2392598 -3.2392588 -3.2138549 -3.2138535 -1.9852349 -1.9851618 -1.9848473 -1.9848466 -1.9824085 -1.9823929 -1.9797712 -1.9797598 -1.9789521 -1.9789369 -1.9789175 -1.9788670 -1.9769183 -1.9768917 -1.9756362 -1.9755707 -1.9745162 -1.9744516 -1.9728865 -1.9728412 -0.1975072 -0.1540299 -0.0049026 0.0015345 0.1956318 0.2347646 0.3069662 0.3200406 0.4096685 0.4264432 0.4453575 0.4514021 0.4563483 0.4640682 0.5524097 0.5563387 0.5933533 0.6030653 0.6621132 0.6687282 0.7542054 0.7808193 0.7840472 0.8058961 0.8750911 0.9047807 0.9972545 1.0300432 1.2968294 1.3542950 1.3544241 1.3800457 1.4166959 1.4532625 1.5090041 1.5624573 1.5826348 1.5942546 1.7677108 1.7736679 1.8298459 1.8367483 1.8674340 1.9440537 1.9762587 1.9872109 1.9904268 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.46586 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249305 -5.7249292 -3.2488412 -3.2488375 -3.2392596 -3.2392586 -3.2138547 -3.2138533 -1.9852347 -1.9851620 -1.9848467 -1.9848461 -1.9824087 -1.9823933 -1.9797700 -1.9797586 -1.9789522 -1.9789369 -1.9789183 -1.9788675 -1.9769178 -1.9768920 -1.9756353 -1.9755704 -1.9745156 -1.9744520 -1.9728861 -1.9728415 -0.1970948 -0.1542808 -0.0047507 0.0015875 0.1957708 0.2343112 0.3069604 0.3198179 0.4100715 0.4267083 0.4454678 0.4512177 0.4560847 0.4638778 0.5524334 0.5563009 0.5934580 0.6030197 0.6621883 0.6687029 0.7543243 0.7805040 0.7843096 0.8059219 0.8750422 0.9043696 0.9973615 1.0296373 1.2972143 1.3537737 1.3548147 1.3801231 1.4170112 1.4528925 1.5093904 1.5620009 1.5823888 1.5938411 1.7681171 1.7740471 1.8295282 1.8363477 1.8679676 1.9433874 1.9765247 1.9878551 1.9910719 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.46641 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249303 -5.7249291 -3.2488428 -3.2488391 -3.2392594 -3.2392584 -3.2138546 -3.2138532 -1.9852345 -1.9851623 -1.9848462 -1.9848456 -1.9824089 -1.9823937 -1.9797689 -1.9797573 -1.9789523 -1.9789369 -1.9789190 -1.9788679 -1.9769174 -1.9768923 -1.9756345 -1.9755701 -1.9745151 -1.9744524 -1.9728856 -1.9728418 -0.1966831 -0.1545335 -0.0046003 0.0016389 0.1959130 0.2338596 0.3069560 0.3195972 0.4104740 0.4269728 0.4455786 0.4510306 0.4558215 0.4636880 0.5524572 0.5562631 0.5935623 0.6029737 0.6622631 0.6686771 0.7544443 0.7801905 0.7845722 0.8059435 0.8749989 0.9039598 0.9974711 1.0292335 1.2976004 1.3532534 1.3552042 1.3801960 1.4173250 1.4525247 1.5097774 1.5615449 1.5821475 1.5934317 1.7685226 1.7744247 1.8292102 1.8359480 1.8685025 1.9427215 1.9767941 1.9885005 1.9917174 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.46696 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249302 -5.7249290 -3.2488443 -3.2488406 -3.2392593 -3.2392583 -3.2138544 -3.2138531 -1.9852344 -1.9851626 -1.9848457 -1.9848452 -1.9824091 -1.9823940 -1.9797678 -1.9797561 -1.9789523 -1.9789369 -1.9789197 -1.9788684 -1.9769170 -1.9768926 -1.9756336 -1.9755698 -1.9745146 -1.9744528 -1.9728852 -1.9728420 -0.1962721 -0.1547882 -0.0044513 0.0016887 0.1960583 0.2334099 0.3069531 0.3193783 0.4108760 0.4272366 0.4456900 0.4508407 0.4555589 0.4634990 0.5524812 0.5562254 0.5936664 0.6029271 0.6623377 0.6686509 0.7545656 0.7798788 0.7848347 0.8059608 0.8749612 0.9035513 0.9975831 1.0288320 1.2979878 1.3527341 1.3555925 1.3802645 1.4176374 1.4521593 1.5101651 1.5610893 1.5819108 1.5930262 1.7689273 1.7748007 1.8288920 1.8355492 1.8690388 1.9420560 1.9770669 1.9891472 1.9923633 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.46751 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249301 -5.7249289 -3.2488458 -3.2488421 -3.2392591 -3.2392581 -3.2138543 -3.2138530 -1.9852342 -1.9851629 -1.9848451 -1.9848447 -1.9824092 -1.9823944 -1.9797666 -1.9797548 -1.9789524 -1.9789369 -1.9789204 -1.9788689 -1.9769165 -1.9768930 -1.9756328 -1.9755695 -1.9745141 -1.9744533 -1.9728847 -1.9728423 -0.1958617 -0.1550448 -0.0043038 0.0017368 0.1962068 0.2329621 0.3069517 0.3191613 0.4112773 0.4274997 0.4458020 0.4506479 0.4552970 0.4633107 0.5525053 0.5561878 0.5937701 0.6028800 0.6624121 0.6686242 0.7546881 0.7795688 0.7850974 0.8059738 0.8749292 0.9031442 0.9976977 1.0284326 1.2983764 1.3522157 1.3559796 1.3803284 1.4179484 1.4517961 1.5105535 1.5606341 1.5816788 1.5926248 1.7693313 1.7751750 1.8285737 1.8351513 1.8695765 1.9413911 1.9773429 1.9897949 1.9930095 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3224.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.46806 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249300 -5.7249288 -3.2488472 -3.2488436 -3.2392589 -3.2392580 -3.2138541 -3.2138529 -1.9852340 -1.9851632 -1.9848446 -1.9848443 -1.9824094 -1.9823947 -1.9797656 -1.9797536 -1.9789525 -1.9789369 -1.9789211 -1.9788694 -1.9769161 -1.9768933 -1.9756319 -1.9755692 -1.9745136 -1.9744537 -1.9728843 -1.9728426 -0.1954521 -0.1553033 -0.0041578 0.0017834 0.1963585 0.2325161 0.3069518 0.3189463 0.4116781 0.4277622 0.4459145 0.4504522 0.4550358 0.4631232 0.5525295 0.5561503 0.5938735 0.6028323 0.6624863 0.6685971 0.7548118 0.7792605 0.7853600 0.8059825 0.8749028 0.9027385 0.9978148 1.0280354 1.2987662 1.3516983 1.3563656 1.3803877 1.4182579 1.4514352 1.5109425 1.5601793 1.5814515 1.5922275 1.7697344 1.7755475 1.8282554 1.8347545 1.8701157 1.9407266 1.9776223 1.9904438 1.9936562 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.46861 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249298 -5.7249287 -3.2488487 -3.2488450 -3.2392587 -3.2392579 -3.2138540 -3.2138528 -1.9852338 -1.9851634 -1.9848441 -1.9848438 -1.9824096 -1.9823950 -1.9797645 -1.9797524 -1.9789525 -1.9789369 -1.9789218 -1.9788698 -1.9769157 -1.9768936 -1.9756311 -1.9755689 -1.9745131 -1.9744541 -1.9728839 -1.9728428 -0.1950431 -0.1555637 -0.0040133 0.0018283 0.1965133 0.2320719 0.3069534 0.3187331 0.4120784 0.4280239 0.4460276 0.4502533 0.4547755 0.4629363 0.5525539 0.5561129 0.5939766 0.6027842 0.6625602 0.6685696 0.7549368 0.7789540 0.7856226 0.8059869 0.8748821 0.9023342 0.9979344 1.0276404 1.2991573 1.3511819 1.3567502 1.3804425 1.4185659 1.4510766 1.5113322 1.5597250 1.5812290 1.5918343 1.7701365 1.7759181 1.8279372 1.8343586 1.8706562 1.9400628 1.9779049 1.9910937 1.9943031 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.46916 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249297 -5.7249286 -3.2488501 -3.2488464 -3.2392586 -3.2392577 -3.2138538 -3.2138527 -1.9852336 -1.9851637 -1.9848436 -1.9848433 -1.9824098 -1.9823954 -1.9797634 -1.9797513 -1.9789526 -1.9789369 -1.9789225 -1.9788703 -1.9769153 -1.9768940 -1.9756303 -1.9755686 -1.9745126 -1.9744545 -1.9728834 -1.9728431 -0.1946349 -0.1558260 -0.0038702 0.0018717 0.1966712 0.2316297 0.3069565 0.3185219 0.4124780 0.4282849 0.4461413 0.4500513 0.4545162 0.4627502 0.5525784 0.5560755 0.5940793 0.6027355 0.6626339 0.6685416 0.7550630 0.7786492 0.7858851 0.8059869 0.8748670 0.9019313 0.9980566 1.0272475 1.2995496 1.3506664 1.3571337 1.3804925 1.4188725 1.4507204 1.5117225 1.5592710 1.5810113 1.5914453 1.7705377 1.7762867 1.8276193 1.8339639 1.8711981 1.9393995 1.9781908 1.9917445 1.9949505 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.46971 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249296 -5.7249285 -3.2488515 -3.2488478 -3.2392584 -3.2392576 -3.2138537 -3.2138525 -1.9852334 -1.9851640 -1.9848431 -1.9848429 -1.9824099 -1.9823957 -1.9797624 -1.9797501 -1.9789526 -1.9789369 -1.9789231 -1.9788707 -1.9769148 -1.9768943 -1.9756294 -1.9755684 -1.9745120 -1.9744550 -1.9728830 -1.9728434 -0.1942274 -0.1560902 -0.0037286 0.0019133 0.1968322 0.2311893 0.3069611 0.3183126 0.4128771 0.4285452 0.4462555 0.4498461 0.4542579 0.4625648 0.5526031 0.5560383 0.5941817 0.6026864 0.6627073 0.6685132 0.7551905 0.7783462 0.7861476 0.8059825 0.8748577 0.9015299 0.9981812 1.0268569 1.2999431 1.3501518 1.3575158 1.3805379 1.4191777 1.4503665 1.5121136 1.5588174 1.5807984 1.5910605 1.7709379 1.7766532 1.8273018 1.8335703 1.8717413 1.9387369 1.9784798 1.9923964 1.9955981 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.47026 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249295 -5.7249284 -3.2488528 -3.2488492 -3.2392582 -3.2392574 -3.2138535 -3.2138524 -1.9852332 -1.9851643 -1.9848426 -1.9848424 -1.9824101 -1.9823960 -1.9797614 -1.9797490 -1.9789527 -1.9789368 -1.9789238 -1.9788712 -1.9769144 -1.9768946 -1.9756286 -1.9755681 -1.9745115 -1.9744554 -1.9728826 -1.9728436 -0.1938206 -0.1563562 -0.0035885 0.0019534 0.1969964 0.2307509 0.3069673 0.3181053 0.4132755 0.4288048 0.4463703 0.4496375 0.4540007 0.4623801 0.5526278 0.5560011 0.5942838 0.6026367 0.6627804 0.6684843 0.7553192 0.7780449 0.7864100 0.8059737 0.8748541 0.9011299 0.9983084 1.0264685 1.3003379 1.3496383 1.3578965 1.3805784 1.4194813 1.4500149 1.5125052 1.5583643 1.5805904 1.5906799 1.7713370 1.7770175 1.8269848 1.8331780 1.8722860 1.9380749 1.9787719 1.9930492 1.9962461 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.47081 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249294 -5.7249283 -3.2488542 -3.2488506 -3.2392581 -3.2392573 -3.2138534 -3.2138523 -1.9852330 -1.9851646 -1.9848421 -1.9848420 -1.9824102 -1.9823963 -1.9797604 -1.9797479 -1.9789527 -1.9789368 -1.9789244 -1.9788716 -1.9769140 -1.9768950 -1.9756278 -1.9755679 -1.9745110 -1.9744558 -1.9728821 -1.9728439 -0.1934146 -0.1566241 -0.0034500 0.0019918 0.1971637 0.2303143 0.3069750 0.3178998 0.4136734 0.4290637 0.4464856 0.4494255 0.4537448 0.4621961 0.5526527 0.5559640 0.5943855 0.6025864 0.6628533 0.6684549 0.7554492 0.7777454 0.7866722 0.8059606 0.8748562 0.9007314 0.9984381 1.0260822 1.3007338 1.3491256 1.3582758 1.3806142 1.4197835 1.4496657 1.5128976 1.5579116 1.5803873 1.5903037 1.7717350 1.7773796 1.8266685 1.8327868 1.8728320 1.9374135 1.9790672 1.9937028 1.9968943 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7860.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.47137 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249293 -5.7249282 -3.2488555 -3.2488519 -3.2392579 -3.2392572 -3.2138532 -3.2138522 -1.9852328 -1.9851649 -1.9848417 -1.9848416 -1.9824104 -1.9823966 -1.9797594 -1.9797468 -1.9789527 -1.9789368 -1.9789251 -1.9788721 -1.9769135 -1.9768953 -1.9756270 -1.9755677 -1.9745105 -1.9744563 -1.9728817 -1.9728442 -0.1930093 -0.1568938 -0.0033129 0.0020286 0.1973341 0.2298797 0.3069842 0.3176963 0.4140706 0.4293218 0.4466015 0.4492100 0.4534902 0.4620128 0.5526778 0.5559270 0.5944868 0.6025357 0.6629260 0.6684252 0.7555805 0.7774476 0.7869344 0.8059431 0.8748641 0.9003345 0.9985703 1.0256982 1.3011310 1.3486140 1.3586538 1.3806451 1.4200843 1.4493189 1.5132906 1.5574593 1.5801892 1.5899317 1.7721317 1.7777392 1.8263530 1.8323970 1.8733793 1.9367529 1.9793655 1.9943573 1.9975428 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.47192 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249292 -5.7249281 -3.2488568 -3.2488532 -3.2392578 -3.2392571 -3.2138531 -3.2138521 -1.9852326 -1.9851652 -1.9848412 -1.9848411 -1.9824105 -1.9823969 -1.9797585 -1.9797458 -1.9789527 -1.9789367 -1.9789257 -1.9788725 -1.9769131 -1.9768956 -1.9756263 -1.9755674 -1.9745100 -1.9744567 -1.9728813 -1.9728445 -0.1926048 -0.1571653 -0.0031773 0.0020638 0.1975075 0.2294470 0.3069951 0.3174947 0.4144673 0.4295793 0.4467180 0.4489910 0.4532370 0.4618302 0.5527030 0.5558901 0.5945878 0.6024844 0.6629984 0.6683949 0.7557130 0.7771516 0.7871963 0.8059211 0.8748777 0.8999391 0.9987050 1.0253164 1.3015294 1.3481034 1.3590302 1.3806711 1.4203835 1.4489744 1.5136843 1.5570075 1.5799961 1.5895641 1.7725271 1.7780964 1.8260385 1.8320086 1.8739280 1.9360930 1.9796668 1.9950127 1.9981915 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.47247 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249290 -5.7249280 -3.2488580 -3.2488545 -3.2392576 -3.2392569 -3.2138529 -3.2138521 -1.9852324 -1.9851656 -1.9848408 -1.9848407 -1.9824106 -1.9823972 -1.9797575 -1.9797447 -1.9789527 -1.9789367 -1.9789264 -1.9788729 -1.9769127 -1.9768960 -1.9756255 -1.9755672 -1.9745095 -1.9744571 -1.9728808 -1.9728448 -0.1922010 -0.1574387 -0.0030432 0.0020973 0.1976841 0.2290163 0.3070075 0.3172951 0.4148633 0.4298360 0.4468350 0.4487683 0.4529853 0.4616484 0.5527283 0.5558533 0.5946884 0.6024326 0.6630705 0.6683642 0.7558469 0.7768573 0.7874581 0.8058948 0.8748970 0.8995453 0.9988422 1.0249368 1.3019290 1.3475937 1.3594052 1.3806922 1.4206813 1.4486323 1.5140787 1.5565560 1.5798080 1.5892009 1.7729212 1.7784508 1.8257251 1.8316217 1.8744781 1.9354337 1.9799712 1.9956688 1.9988405 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 680 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 680 4 allocate phsc 0.0 MB dimensions 680 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 75 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10481.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6288.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3493.689 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.47302 MATRIX SIZE 680 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249289 -5.7249279 -3.2488593 -3.2488557 -3.2392575 -3.2392568 -3.2138528 -3.2138520 -1.9852322 -1.9851659 -1.9848403 -1.9848403 -1.9824108 -1.9823975 -1.9797566 -1.9797437 -1.9789527 -1.9789366 -1.9789270 -1.9788733 -1.9769123 -1.9768963 -1.9756247 -1.9755670 -1.9745090 -1.9744576 -1.9728804 -1.9728450 -0.1917980 -0.1577139 -0.0029107 0.0021291 0.1978637 0.2285875 0.3070215 0.3170974 0.4152587 0.4300921 0.4469526 0.4485419 0.4527352 0.4614672 0.5527537 0.5558166 0.5947886 0.6023803 0.6631423 0.6683331 0.7559821 0.7765648 0.7877196 0.8058641 0.8749221 0.8991531 0.9989820 1.0245595 1.3023298 1.3470850 1.3597786 1.3807084 1.4209777 1.4482926 1.5144737 1.5561051 1.5796249 1.5888421 1.7733139 1.7788025 1.8254130 1.8312363 1.8750295 1.9347753 1.9802785 1.9963256 1.9994896 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.47357 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249287 -5.7249278 -3.2488584 -3.2488569 -3.2392573 -3.2392562 -3.2138526 -3.2138506 -1.9852252 -1.9851588 -1.9848301 -1.9848214 -1.9824013 -1.9823822 -1.9797426 -1.9797314 -1.9789374 -1.9789077 -1.9788802 -1.9788712 -1.9769116 -1.9768933 -1.9756110 -1.9755656 -1.9745013 -1.9744545 -1.9728690 -1.9728453 -0.1913957 -0.1579909 -0.0027797 0.0021594 0.1980469 0.2281615 0.3070381 0.3169045 0.4156561 0.4303496 0.4470733 0.4483118 0.4524867 0.4612908 0.5527802 0.5557926 0.5948892 0.6023287 0.6632139 0.6683059 0.7561217 0.7762740 0.7879857 0.8058307 0.8749556 0.8987631 0.9991242 1.0241846 1.3027328 1.3465772 1.3601569 1.3807206 1.4212738 1.4479563 1.5148694 1.5556545 1.5794497 1.5884895 1.7737152 1.7791562 1.8251041 1.8308525 1.8755847 1.9341195 1.9805906 1.9969881 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.47412 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249286 -5.7249277 -3.2488596 -3.2488581 -3.2392572 -3.2392561 -3.2138525 -3.2138505 -1.9852250 -1.9851590 -1.9848297 -1.9848210 -1.9824014 -1.9823825 -1.9797416 -1.9797305 -1.9789374 -1.9789077 -1.9788809 -1.9788716 -1.9769111 -1.9768936 -1.9756103 -1.9755654 -1.9745008 -1.9744549 -1.9728687 -1.9728455 -0.1909943 -0.1582697 -0.0026502 0.0021879 0.1982326 0.2277367 0.3070552 0.3167106 0.4160502 0.4306041 0.4471921 0.4480779 0.4522398 0.4611111 0.5528059 0.5557561 0.5949886 0.6022754 0.6632852 0.6682739 0.7562594 0.7759850 0.7882467 0.8057912 0.8749922 0.8983742 0.9992690 1.0238117 1.3031361 1.3460705 1.3605271 1.3807266 1.4215673 1.4476213 1.5152657 1.5552044 1.5792769 1.5881397 1.7741047 1.7795019 1.8247952 1.8304704 1.8761388 1.9334625 1.9809038 1.9976463 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.406 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.47467 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249285 -5.7249277 -3.2488608 -3.2488593 -3.2392570 -3.2392560 -3.2138524 -3.2138504 -1.9852248 -1.9851593 -1.9848293 -1.9848207 -1.9824015 -1.9823828 -1.9797406 -1.9797296 -1.9789375 -1.9789077 -1.9788816 -1.9788720 -1.9769107 -1.9768939 -1.9756096 -1.9755653 -1.9745003 -1.9744554 -1.9728683 -1.9728458 -0.1905938 -0.1585502 -0.0025222 0.0022148 0.1984214 0.2273138 0.3070740 0.3165188 0.4164436 0.4308580 0.4473114 0.4478402 0.4519946 0.4609321 0.5528317 0.5557196 0.5950877 0.6022215 0.6633561 0.6682414 0.7563985 0.7756977 0.7885074 0.8057473 0.8750344 0.8979870 0.9994163 1.0234410 1.3035405 1.3455647 1.3608956 1.3807277 1.4218593 1.4472887 1.5156627 1.5547548 1.5791093 1.5877945 1.7744926 1.7798443 1.8244880 1.8300900 1.8766942 1.9328064 1.9812198 1.9983052 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 0.47522 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249284 -5.7249276 -3.2488619 -3.2488605 -3.2392569 -3.2392559 -3.2138522 -3.2138503 -1.9852246 -1.9851596 -1.9848289 -1.9848204 -1.9824017 -1.9823831 -1.9797397 -1.9797287 -1.9789375 -1.9789076 -1.9788823 -1.9788724 -1.9769103 -1.9768943 -1.9756089 -1.9755651 -1.9744998 -1.9744558 -1.9728679 -1.9728461 -0.1901940 -0.1588326 -0.0023958 0.0022401 0.1986131 0.2268929 0.3070944 0.3163288 0.4168364 0.4311111 0.4474313 0.4475986 0.4517510 0.4607538 0.5528577 0.5556833 0.5951865 0.6021671 0.6634269 0.6682084 0.7565389 0.7754122 0.7887677 0.8056991 0.8750824 0.8976015 0.9995661 1.0230726 1.3039461 1.3450599 1.3612624 1.3807236 1.4221498 1.4469585 1.5160604 1.5543056 1.5789468 1.5874539 1.7748787 1.7801834 1.8241829 1.8297114 1.8772509 1.9321510 1.9815386 1.9989646 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.47577 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249283 -5.7249275 -3.2488630 -3.2488616 -3.2392568 -3.2392558 -3.2138521 -3.2138503 -1.9852244 -1.9851599 -1.9848285 -1.9848201 -1.9824018 -1.9823833 -1.9797387 -1.9797279 -1.9789375 -1.9789076 -1.9788830 -1.9788728 -1.9769098 -1.9768946 -1.9756082 -1.9755649 -1.9744994 -1.9744562 -1.9728675 -1.9728464 -0.1897950 -0.1591167 -0.0022710 0.0022636 0.1988079 0.2264741 0.3071164 0.3161408 0.4172286 0.4313635 0.4473532 0.4475518 0.4515092 0.4605762 0.5528838 0.5556470 0.5952848 0.6021122 0.6634973 0.6681750 0.7566806 0.7751284 0.7890277 0.8056465 0.8751361 0.8972178 0.9997184 1.0227064 1.3043529 1.3445561 1.3616274 1.3807143 1.4224389 1.4466306 1.5164587 1.5538568 1.5787897 1.5871179 1.7752629 1.7805190 1.8238799 1.8293348 1.8778089 1.9314964 1.9818602 1.9996246 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.47632 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249282 -5.7249274 -3.2488641 -3.2488627 -3.2392566 -3.2392557 -3.2138520 -3.2138502 -1.9852242 -1.9851601 -1.9848281 -1.9848198 -1.9824019 -1.9823836 -1.9797378 -1.9797271 -1.9789374 -1.9789076 -1.9788836 -1.9788732 -1.9769094 -1.9768950 -1.9756075 -1.9755648 -1.9744989 -1.9744567 -1.9728671 -1.9728467 -0.1893969 -0.1594026 -0.0021477 0.0022855 0.1990057 0.2260573 0.3071400 0.3159548 0.4176200 0.4316152 0.4471040 0.4476729 0.4512692 0.4603993 0.5529100 0.5556108 0.5953827 0.6020567 0.6635674 0.6681411 0.7568237 0.7748464 0.7892872 0.8055896 0.8751954 0.8968359 0.9998732 1.0223425 1.3047610 1.3440533 1.3619906 1.3807000 1.4227266 1.4463051 1.5168576 1.5534085 1.5786378 1.5867866 1.7756452 1.7808508 1.8235794 1.8289601 1.8783682 1.9308427 1.9821846 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.47687 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249281 -5.7249273 -3.2488652 -3.2488638 -3.2392565 -3.2392556 -3.2138519 -3.2138501 -1.9852240 -1.9851604 -1.9848277 -1.9848194 -1.9824019 -1.9823839 -1.9797370 -1.9797263 -1.9789374 -1.9789075 -1.9788843 -1.9788736 -1.9769090 -1.9768953 -1.9756068 -1.9755646 -1.9744984 -1.9744571 -1.9728668 -1.9728470 -0.1889996 -0.1596902 -0.0020260 0.0023057 0.1992065 0.2256425 0.3071653 0.3157707 0.4180108 0.4318661 0.4468509 0.4477945 0.4510308 0.4602231 0.5529364 0.5555748 0.5954803 0.6020007 0.6636372 0.6681067 0.7569682 0.7745661 0.7895463 0.8055284 0.8752604 0.8964557 1.0000305 1.0219808 1.3051702 1.3435515 1.3623520 1.3806804 1.4230129 1.4459820 1.5172572 1.5529607 1.5784912 1.5864599 1.7760255 1.7811787 1.8232815 1.8285876 1.8789288 1.9301898 1.9825117 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 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)) : 0.010 833.981 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.47742 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249280 -5.7249273 -3.2488662 -3.2488648 -3.2392564 -3.2392555 -3.2138517 -3.2138500 -1.9852238 -1.9851607 -1.9848274 -1.9848191 -1.9824020 -1.9823841 -1.9797361 -1.9797255 -1.9789374 -1.9789075 -1.9788849 -1.9788740 -1.9769086 -1.9768957 -1.9756062 -1.9755645 -1.9744979 -1.9744576 -1.9728664 -1.9728473 -0.1886032 -0.1599796 -0.0019058 0.0023243 0.1994103 0.2252297 0.3071922 0.3155885 0.4184009 0.4321163 0.4465941 0.4479167 0.4507942 0.4600476 0.5529629 0.5555388 0.5955774 0.6019442 0.6637067 0.6680719 0.7571140 0.7742876 0.7898050 0.8054629 0.8753311 0.8960775 1.0001903 1.0216214 1.3055806 1.3430507 1.3627115 1.3806556 1.4232978 1.4456612 1.5176574 1.5525133 1.5783500 1.5861381 1.7764036 1.7815025 1.8229865 1.8282173 1.8794907 1.9295377 1.9828415 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.47797 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249279 -5.7249272 -3.2488672 -3.2488658 -3.2392562 -3.2392554 -3.2138516 -3.2138500 -1.9852235 -1.9851610 -1.9848270 -1.9848188 -1.9824021 -1.9823844 -1.9797353 -1.9797248 -1.9789373 -1.9789074 -1.9788856 -1.9788744 -1.9769081 -1.9768960 -1.9756055 -1.9755643 -1.9744974 -1.9744580 -1.9728660 -1.9728475 -0.1882077 -0.1602707 -0.0017872 0.0023412 0.1996171 0.2248190 0.3072208 0.3154084 0.4187903 0.4323658 0.4463335 0.4480395 0.4505592 0.4598728 0.5529895 0.5555029 0.5956741 0.6018872 0.6637759 0.6680367 0.7572611 0.7740108 0.7900632 0.8053931 0.8754074 0.8957011 1.0003527 1.0212643 1.3059922 1.3425509 1.3630690 1.3806256 1.4235813 1.4453427 1.5180583 1.5520664 1.5782141 1.5858210 1.7767794 1.7818220 1.8226946 1.8278493 1.8800539 1.9288865 1.9831739 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 73 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 0.47852 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249278 -5.7249271 -3.2488682 -3.2488668 -3.2392561 -3.2392553 -3.2138515 -3.2138499 -1.9852233 -1.9851612 -1.9848267 -1.9848185 -1.9824022 -1.9823847 -1.9797344 -1.9797241 -1.9789373 -1.9789073 -1.9788862 -1.9788747 -1.9769077 -1.9768963 -1.9756049 -1.9755642 -1.9744969 -1.9744585 -1.9728656 -1.9728478 -0.1878130 -0.1605635 -0.0016701 0.0023564 0.1998268 0.2244104 0.3072510 0.3152301 0.4191790 0.4326145 0.4460692 0.4481629 0.4503258 0.4596987 0.5530163 0.5554671 0.5957705 0.6018297 0.6638448 0.6680009 0.7574097 0.7737357 0.7903209 0.8053191 0.8754892 0.8953266 1.0005175 1.0209094 1.3064049 1.3420520 1.3634246 1.3805904 1.4238635 1.4450265 1.5184598 1.5516200 1.5780836 1.5855087 1.7771528 1.7821370 1.8224060 1.8274837 1.8806184 1.9282361 1.9835090 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 73 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)) : 0.010 833.981 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.47907 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249277 -5.7249271 -3.2488692 -3.2488678 -3.2392560 -3.2392552 -3.2138514 -3.2138498 -1.9852231 -1.9851615 -1.9848264 -1.9848182 -1.9824023 -1.9823849 -1.9797336 -1.9797233 -1.9789372 -1.9789073 -1.9788868 -1.9788751 -1.9769073 -1.9768967 -1.9756043 -1.9755641 -1.9744964 -1.9744589 -1.9728653 -1.9728481 -0.1874192 -0.1608580 -0.0015547 0.0023699 0.2000395 0.2240038 0.3072829 0.3150539 0.4195670 0.4328625 0.4458012 0.4482869 0.4500940 0.4595253 0.5530431 0.5554314 0.5958664 0.6017716 0.6639133 0.6679647 0.7575596 0.7734624 0.7905780 0.8052409 0.8755767 0.8949541 1.0006848 1.0205568 1.3068189 1.3415542 1.3637781 1.3805499 1.4241442 1.4447126 1.5188620 1.5511740 1.5779586 1.5852012 1.7775237 1.7824472 1.8221210 1.8271207 1.8811842 1.9275866 1.9838467 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 73 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)) : 0.010 833.981 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.47963 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249277 -5.7249270 -3.2488701 -3.2488688 -3.2392559 -3.2392551 -3.2138513 -3.2138498 -1.9852229 -1.9851618 -1.9848260 -1.9848179 -1.9824023 -1.9823851 -1.9797328 -1.9797227 -1.9789372 -1.9789072 -1.9788875 -1.9788754 -1.9769069 -1.9768970 -1.9756036 -1.9755640 -1.9744959 -1.9744594 -1.9728649 -1.9728484 -0.1870263 -0.1611542 -0.0014408 0.0023817 0.2002551 0.2235993 0.3073165 0.3148795 0.4199543 0.4331098 0.4455296 0.4484114 0.4498638 0.4593526 0.5530701 0.5553959 0.5959619 0.6017130 0.6639816 0.6679280 0.7577109 0.7731908 0.7908345 0.8051585 0.8756696 0.8945835 1.0008547 1.0202065 1.3072340 1.3410574 1.3641296 1.3805041 1.4244237 1.4444009 1.5192648 1.5507286 1.5778390 1.5848987 1.7778919 1.7827524 1.8218399 1.8267603 1.8817512 1.9269379 1.9841870 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 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)) : 0.010 833.981 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.48018 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249276 -5.7249269 -3.2488710 -3.2488697 -3.2392558 -3.2392550 -3.2138512 -3.2138497 -1.9852226 -1.9851621 -1.9848257 -1.9848176 -1.9824024 -1.9823854 -1.9797321 -1.9797220 -1.9789371 -1.9789071 -1.9788881 -1.9788758 -1.9769064 -1.9768974 -1.9756030 -1.9755639 -1.9744954 -1.9744598 -1.9728645 -1.9728487 -0.1866343 -0.1614521 -0.0013285 0.0023919 0.2004737 0.2231969 0.3073518 0.3147072 0.4203409 0.4333563 0.4452546 0.4485366 0.4496350 0.4591806 0.5530973 0.5553604 0.5960569 0.6016539 0.6640495 0.6678909 0.7578636 0.7729210 0.7910904 0.8050720 0.8757681 0.8942149 1.0010270 1.0198584 1.3076503 1.3405616 1.3644789 1.3804531 1.4247018 1.4440916 1.5196683 1.5502836 1.5777249 1.5846011 1.7782573 1.7830524 1.8215629 1.8264028 1.8823195 1.9262902 1.9845298 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 73 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 0.48073 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249275 -5.7249269 -3.2488719 -3.2488706 -3.2392556 -3.2392549 -3.2138511 -3.2138497 -1.9852224 -1.9851624 -1.9848254 -1.9848174 -1.9824024 -1.9823856 -1.9797313 -1.9797213 -1.9789370 -1.9789070 -1.9788887 -1.9788761 -1.9769060 -1.9768977 -1.9756024 -1.9755638 -1.9744949 -1.9744603 -1.9728641 -1.9728490 -0.1862432 -0.1617516 -0.0012178 0.0024004 0.2006952 0.2227967 0.3073888 0.3145368 0.4207267 0.4336021 0.4449761 0.4486623 0.4494076 0.4590093 0.5531245 0.5553250 0.5961516 0.6015942 0.6641171 0.6678533 0.7580177 0.7726529 0.7913457 0.8049813 0.8758720 0.8938484 1.0012018 1.0195127 1.3080678 1.3400668 1.3648260 1.3803967 1.4249787 1.4437844 1.5200724 1.5498390 1.5776163 1.5843084 1.7786199 1.7833469 1.8212903 1.8260482 1.8828891 1.9256433 1.9848752 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 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)) : 0.010 833.981 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.48128 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249274 -5.7249268 -3.2488728 -3.2488715 -3.2392555 -3.2392548 -3.2138510 -3.2138496 -1.9852221 -1.9851627 -1.9848251 -1.9848171 -1.9824025 -1.9823858 -1.9797306 -1.9797207 -1.9789369 -1.9789070 -1.9788893 -1.9788765 -1.9769056 -1.9768981 -1.9756018 -1.9755637 -1.9744945 -1.9744608 -1.9728638 -1.9728493 -0.1858530 -0.1620529 -0.0011087 0.0024072 0.2009196 0.2223985 0.3074275 0.3143684 0.4211117 0.4338471 0.4446942 0.4487886 0.4491815 0.4588387 0.5531519 0.5552897 0.5962458 0.6015340 0.6641843 0.6678152 0.7581732 0.7723866 0.7916002 0.8048866 0.8759814 0.8934840 1.0013791 1.0191692 1.3084865 1.3395730 1.3651710 1.3803351 1.4252543 1.4434795 1.5204771 1.5493950 1.5775133 1.5840208 1.7789793 1.7836356 1.8210224 1.8256966 1.8834600 1.9249974 1.9852230 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 73 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)) : 0.010 833.981 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.48183 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249273 -5.7249267 -3.2488736 -3.2488723 -3.2392554 -3.2392548 -3.2138509 -3.2138496 -1.9852219 -1.9851630 -1.9848248 -1.9848168 -1.9824025 -1.9823860 -1.9797299 -1.9797201 -1.9789369 -1.9789069 -1.9788898 -1.9788768 -1.9769051 -1.9768984 -1.9756012 -1.9755636 -1.9744940 -1.9744612 -1.9728634 -1.9728496 -0.1854638 -0.1623558 -0.0010012 0.0024123 0.2011469 0.2220025 0.3074679 0.3142019 0.4214961 0.4340915 0.4444091 0.4489155 0.4489566 0.4586688 0.5531794 0.5552545 0.5963397 0.6014733 0.6642513 0.6677767 0.7583301 0.7721219 0.7918541 0.8047878 0.8760962 0.8931216 1.0015590 1.0188280 1.3089063 1.3390802 1.3655136 1.3802681 1.4255286 1.4431767 1.5208825 1.5489514 1.5774159 1.5837382 1.7793356 1.7839183 1.8207596 1.8253483 1.8840320 1.9243523 1.9855732 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5148.596 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3744.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 833.981 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.48238 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249273 -5.7249267 -3.2488745 -3.2488731 -3.2392553 -3.2392547 -3.2138508 -3.2138495 -1.9852216 -1.9851632 -1.9848245 -1.9848165 -1.9824025 -1.9823862 -1.9797292 -1.9797195 -1.9789367 -1.9789068 -1.9788904 -1.9788772 -1.9769047 -1.9768988 -1.9756007 -1.9755636 -1.9744935 -1.9744617 -1.9728630 -1.9728499 -0.1850755 -0.1626603 -0.0008953 0.0024157 0.2013771 0.2216086 0.3075100 0.3140374 0.4218796 0.4343350 0.4441207 0.4487329 0.4490430 0.4584995 0.5532071 0.5552194 0.5964330 0.6014121 0.6643178 0.6677377 0.7584885 0.7718591 0.7921072 0.8046850 0.8762164 0.8927614 1.0017413 1.0184891 1.3093273 1.3385884 1.3658539 1.3801958 1.4258017 1.4428761 1.5212885 1.5485084 1.5773240 1.5834606 1.7796884 1.7841946 1.8205021 1.8250034 1.8846054 1.9237082 1.9859259 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 73 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 0.48293 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249272 -5.7249266 -3.2488752 -3.2488739 -3.2392552 -3.2392546 -3.2138507 -3.2138495 -1.9852214 -1.9851635 -1.9848243 -1.9848163 -1.9824025 -1.9823864 -1.9797286 -1.9797189 -1.9789366 -1.9789067 -1.9788910 -1.9788775 -1.9769043 -1.9768991 -1.9756001 -1.9755635 -1.9744930 -1.9744621 -1.9728627 -1.9728502 -0.1846881 -0.1629664 -0.0007910 0.0024174 0.2016102 0.2212169 0.3075538 0.3138748 0.4222624 0.4345779 0.4438293 0.4485103 0.4491711 0.4583310 0.5532349 0.5551844 0.5965260 0.6013504 0.6643841 0.6676982 0.7586483 0.7715979 0.7923595 0.8045783 0.8763419 0.8924034 1.0019261 1.0181525 1.3097494 1.3380977 1.3661918 1.3801182 1.4260736 1.4425776 1.5216952 1.5480658 1.5772378 1.5831882 1.7800376 1.7844643 1.8202502 1.8246620 1.8851800 1.9230650 1.9862810 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 73 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 0.48348 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249271 -5.7249266 -3.2488760 -3.2488747 -3.2392551 -3.2392546 -3.2138506 -3.2138494 -1.9852211 -1.9851638 -1.9848240 -1.9848160 -1.9824026 -1.9823866 -1.9797279 -1.9797184 -1.9789365 -1.9789066 -1.9788915 -1.9788778 -1.9769039 -1.9768995 -1.9755995 -1.9755635 -1.9744925 -1.9744626 -1.9728623 -1.9728505 -0.1843017 -0.1632742 -0.0006883 0.0024174 0.2018461 0.2208274 0.3075994 0.3137143 0.4226444 0.4348200 0.4435349 0.4482886 0.4492998 0.4581631 0.5532628 0.5551495 0.5966185 0.6012881 0.6644500 0.6676583 0.7588095 0.7713385 0.7926109 0.8044676 0.8764726 0.8920477 1.0021134 1.0178183 1.3101728 1.3376079 1.3665273 1.3800353 1.4263444 1.4422811 1.5221024 1.5476238 1.5771572 1.5829209 1.7803831 1.7847270 1.8200044 1.8243244 1.8857558 1.9224227 1.9866385 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 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 0.48403 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249271 -5.7249265 -3.2488767 -3.2488754 -3.2392550 -3.2392545 -3.2138505 -3.2138494 -1.9852209 -1.9851641 -1.9848238 -1.9848158 -1.9824026 -1.9823868 -1.9797273 -1.9797178 -1.9789364 -1.9789065 -1.9788921 -1.9788781 -1.9769034 -1.9768998 -1.9755990 -1.9755634 -1.9744920 -1.9744630 -1.9728619 -1.9728508 -0.1839163 -0.1635836 -0.0005873 0.0024157 0.2020849 0.2204400 0.3076467 0.3135556 0.4230256 0.4350614 0.4432376 0.4480678 0.4494291 0.4579959 0.5532908 0.5551147 0.5967106 0.6012253 0.6645155 0.6676179 0.7589722 0.7710808 0.7928615 0.8043531 0.8766087 0.8916941 1.0023032 1.0174863 1.3105972 1.3371192 1.3668603 1.3799471 1.4266140 1.4419868 1.5225103 1.5471822 1.5770822 1.5826587 1.7807247 1.7849824 1.8197649 1.8239906 1.8863329 1.9217813 1.9869983 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 73 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)) : 0.010 833.981 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.48458 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249270 -5.7249265 -3.2488775 -3.2488762 -3.2392549 -3.2392544 -3.2138504 -3.2138493 -1.9852206 -1.9851644 -1.9848235 -1.9848155 -1.9824026 -1.9823870 -1.9797267 -1.9797173 -1.9789362 -1.9789063 -1.9788926 -1.9788784 -1.9769030 -1.9769002 -1.9755984 -1.9755634 -1.9744915 -1.9744635 -1.9728616 -1.9728511 -0.1835319 -0.1638946 -0.0004878 0.0024124 0.2023266 0.2200548 0.3076958 0.3133990 0.4234061 0.4353020 0.4429375 0.4478479 0.4495590 0.4578295 0.5533189 0.5550801 0.5968022 0.6011620 0.6645807 0.6675770 0.7591363 0.7708248 0.7931112 0.8042347 0.8767499 0.8913429 1.0024954 1.0171566 1.3110229 1.3366315 1.3671907 1.3798535 1.4268825 1.4416944 1.5229189 1.5467411 1.5770130 1.5824018 1.7810621 1.7852302 1.8195322 1.8236610 1.8869112 1.9211409 1.9873604 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.48513 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249269 -5.7249264 -3.2488781 -3.2488769 -3.2392548 -3.2392544 -3.2138503 -3.2138493 -1.9852203 -1.9851647 -1.9848233 -1.9848153 -1.9824026 -1.9823871 -1.9797261 -1.9797169 -1.9789361 -1.9789062 -1.9788932 -1.9788788 -1.9769026 -1.9769005 -1.9755979 -1.9755634 -1.9744911 -1.9744639 -1.9728612 -1.9728514 -0.1831485 -0.1642072 -0.0003900 0.0024073 0.2025711 0.2196718 0.3077466 0.3132443 0.4237857 0.4355419 0.4426347 0.4476286 0.4496895 0.4576637 0.5533472 0.5550455 0.5968934 0.6010981 0.6646456 0.6675357 0.7593019 0.7705706 0.7933599 0.8041126 0.8768962 0.8909940 1.0026902 1.0168293 1.3114496 1.3361449 1.3675186 1.3797547 1.4271500 1.4414041 1.5233280 1.5463006 1.5769494 1.5821501 1.7813952 1.7854700 1.8193066 1.8233356 1.8874907 1.9205015 1.9877248 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 73 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)) : 0.010 833.981 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.48568 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249269 -5.7249264 -3.2488788 -3.2488775 -3.2392548 -3.2392543 -3.2138502 -3.2138493 -1.9852201 -1.9851650 -1.9848230 -1.9848150 -1.9824026 -1.9823873 -1.9797255 -1.9797164 -1.9789359 -1.9789061 -1.9788937 -1.9788791 -1.9769022 -1.9769009 -1.9755974 -1.9755633 -1.9744906 -1.9744644 -1.9728608 -1.9728517 -0.1827660 -0.1645213 -0.0002938 0.0024005 0.2028184 0.2192910 0.3077991 0.3130915 0.4241645 0.4357811 0.4423292 0.4474100 0.4498206 0.4574985 0.5533756 0.5550110 0.5969841 0.6010338 0.6647100 0.6674939 0.7594689 0.7703180 0.7936077 0.8039867 0.8770477 0.8906475 1.0028874 1.0165043 1.3118776 1.3356592 1.3678437 1.3796506 1.4274164 1.4411156 1.5237378 1.5458605 1.5768916 1.5819037 1.7817237 1.7857015 1.8190884 1.8230148 1.8880714 1.9198629 1.9880915 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 73 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 0.48623 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249268 -5.7249264 -3.2488795 -3.2488782 -3.2392547 -3.2392542 -3.2138501 -3.2138492 -1.9852198 -1.9851652 -1.9848228 -1.9848148 -1.9824025 -1.9823875 -1.9797250 -1.9797159 -1.9789358 -1.9789060 -1.9788942 -1.9788794 -1.9769017 -1.9769012 -1.9755968 -1.9755633 -1.9744901 -1.9744648 -1.9728605 -1.9728520 -0.1823846 -0.1648370 -0.0001993 0.0023920 0.2030685 0.2189124 0.3078535 0.3129408 0.4245425 0.4360195 0.4420212 0.4471920 0.4499523 0.4573341 0.5534041 0.5549766 0.5970744 0.6009689 0.6647741 0.6674516 0.7596374 0.7700672 0.7938544 0.8038571 0.8772042 0.8903034 1.0030871 1.0161816 1.3123067 1.3351746 1.3681662 1.3795412 1.4276819 1.4408291 1.5241482 1.5454210 1.5768395 1.5816625 1.7820474 1.7859243 1.8188781 1.8226986 1.8886534 1.9192254 1.9884604 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 73 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)) : 0.010 833.981 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.48678 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249268 -5.7249263 -3.2488801 -3.2488788 -3.2392546 -3.2392542 -3.2138501 -3.2138492 -1.9852195 -1.9851655 -1.9848226 -1.9848146 -1.9824025 -1.9823876 -1.9797245 -1.9797155 -1.9789356 -1.9789058 -1.9788947 -1.9788797 -1.9769016 -1.9769013 -1.9755963 -1.9755633 -1.9744896 -1.9744653 -1.9728601 -1.9728523 -0.1820042 -0.1651543 -0.0001063 0.0023819 0.2033215 0.2185361 0.3079096 0.3127920 0.4249196 0.4362573 0.4417108 0.4469745 0.4500845 0.4571703 0.5534328 0.5549423 0.5971642 0.6009034 0.6648379 0.6674089 0.7598074 0.7698182 0.7941001 0.8037239 0.8773658 0.8899617 1.0032893 1.0158612 1.3127369 1.3346910 1.3684859 1.3794266 1.4279463 1.4405444 1.5245592 1.5449819 1.5767932 1.5814267 1.7823660 1.7861380 1.8186760 1.8223875 1.8892366 1.9185888 1.9888315 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 73 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)) : 0.010 833.981 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.48733 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249267 -5.7249263 -3.2488807 -3.2488794 -3.2392545 -3.2392541 -3.2138500 -3.2138492 -1.9852192 -1.9851658 -1.9848224 -1.9848144 -1.9824025 -1.9823878 -1.9797240 -1.9797151 -1.9789354 -1.9789057 -1.9788952 -1.9788799 -1.9769019 -1.9769009 -1.9755958 -1.9755634 -1.9744891 -1.9744658 -1.9728597 -1.9728526 -0.1816248 -0.1654732 -0.0000150 0.0023700 0.2035772 0.2181620 0.3079675 0.3126451 0.4252959 0.4364943 0.4413979 0.4467574 0.4502174 0.4570073 0.5534615 0.5549082 0.5972536 0.6008375 0.6649013 0.6673657 0.7599789 0.7695708 0.7943447 0.8035871 0.8775323 0.8896226 1.0034940 1.0155432 1.3131683 1.3342085 1.3688028 1.3793067 1.4282099 1.4402615 1.5249709 1.5445434 1.5767527 1.5811963 1.7826794 1.7863422 1.8184826 1.8220815 1.8898209 1.9179532 1.9892048 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.48789 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249267 -5.7249262 -3.2488812 -3.2488800 -3.2392544 -3.2392541 -3.2138499 -3.2138491 -1.9852189 -1.9851661 -1.9848222 -1.9848142 -1.9824025 -1.9823879 -1.9797235 -1.9797147 -1.9789352 -1.9789056 -1.9788957 -1.9788802 -1.9769023 -1.9769005 -1.9755953 -1.9755634 -1.9744886 -1.9744662 -1.9728594 -1.9728529 -0.1812465 -0.1657935 0.0000746 0.0023564 0.2038357 0.2177902 0.3080272 0.3125002 0.4256713 0.4367305 0.4410828 0.4465406 0.4503510 0.4568449 0.5534904 0.5548741 0.5973425 0.6007710 0.6649643 0.6673220 0.7601519 0.7693251 0.7945881 0.8034467 0.8777037 0.8892859 1.0037012 1.0152275 1.3136008 1.3337270 1.3691167 1.3791816 1.4284726 1.4399804 1.5253831 1.5441054 1.5767180 1.5809713 1.7829872 1.7865367 1.8182983 1.8217810 1.8904065 1.9173186 1.9895803 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 73 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)) : 0.010 833.981 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.48844 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249266 -5.7249262 -3.2488818 -3.2488805 -3.2392544 -3.2392541 -3.2138498 -3.2138491 -1.9852187 -1.9851664 -1.9848220 -1.9848140 -1.9824024 -1.9823880 -1.9797230 -1.9797143 -1.9789351 -1.9789054 -1.9788962 -1.9788805 -1.9769026 -1.9769000 -1.9755949 -1.9755634 -1.9744882 -1.9744667 -1.9728590 -1.9728532 -0.1808692 -0.1661154 0.0001626 0.0023411 0.2040970 0.2174206 0.3080886 0.3123573 0.4260459 0.4369661 0.4407654 0.4463241 0.4504851 0.4566831 0.5535194 0.5548402 0.5974310 0.6007041 0.6650269 0.6672779 0.7603263 0.7690812 0.7948303 0.8033029 0.8778800 0.8889519 1.0039108 1.0149142 1.3140345 1.3332465 1.3694278 1.3790513 1.4287344 1.4397010 1.5257960 1.5436679 1.5766890 1.5807517 1.7832892 1.7867209 1.8181234 1.8214863 1.8909933 1.9166849 1.9899579 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) : 0.1 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 15 676 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 73 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)) : 0.010 833.981 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.48899 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249266 -5.7249262 -3.2488823 -3.2488810 -3.2392543 -3.2392540 -3.2138498 -3.2138491 -1.9852184 -1.9851667 -1.9848219 -1.9848138 -1.9824024 -1.9823882 -1.9797226 -1.9797140 -1.9789348 -1.9789053 -1.9788967 -1.9788808 -1.9769030 -1.9768996 -1.9755944 -1.9755634 -1.9744877 -1.9744671 -1.9728587 -1.9728535 -0.1804930 -0.1664388 0.0002489 0.0023241 0.2043610 0.2170533 0.3081519 0.3122163 0.4264195 0.4372009 0.4404458 0.4461079 0.4506198 0.4565221 0.5535486 0.5548063 0.5975189 0.6006365 0.6650891 0.6672333 0.7605023 0.7688389 0.7950713 0.8031556 0.8780610 0.8886204 1.0041229 1.0146031 1.3144693 1.3327671 1.3697358 1.3789158 1.4289955 1.4394232 1.5262095 1.5432310 1.5766659 1.5805375 1.7835851 1.7868946 1.8179583 1.8211975 1.8915812 1.9160522 1.9903376 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.48954 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249265 -5.7249261 -3.2488828 -3.2488815 -3.2392542 -3.2392540 -3.2138497 -3.2138491 -1.9852181 -1.9851670 -1.9848217 -1.9848136 -1.9824023 -1.9823883 -1.9797221 -1.9797137 -1.9789346 -1.9789051 -1.9788971 -1.9788810 -1.9769033 -1.9768992 -1.9755939 -1.9755635 -1.9744872 -1.9744676 -1.9728583 -1.9728538 -0.1801179 -0.1667637 0.0003336 0.0023054 0.2046278 0.2166883 0.3082170 0.3120773 0.4267923 0.4374350 0.4401242 0.4458917 0.4507551 0.4563617 0.5535778 0.5547726 0.5976065 0.6005685 0.6651510 0.6671882 0.7606798 0.7685984 0.7953111 0.8030050 0.8782469 0.8882917 1.0043374 1.0142945 1.3149052 1.3322887 1.3700408 1.3787752 1.4292558 1.4391471 1.5266236 1.5427946 1.5766487 1.5803288 1.7838745 1.7870574 1.8178035 1.8209149 1.8921704 1.9154206 1.9907194 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 73 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)) : 0.010 833.981 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.49009 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249265 -5.7249261 -3.2488832 -3.2488820 -3.2392542 -3.2392539 -3.2138496 -3.2138491 -1.9852178 -1.9851672 -1.9848215 -1.9848134 -1.9824023 -1.9823884 -1.9797217 -1.9797134 -1.9789344 -1.9789049 -1.9788976 -1.9788813 -1.9769037 -1.9768988 -1.9755935 -1.9755636 -1.9744867 -1.9744681 -1.9728579 -1.9728541 -0.1797439 -0.1670901 0.0004167 0.0022850 0.2048973 0.2163256 0.3082839 0.3119402 0.4271642 0.4376684 0.4398006 0.4456757 0.4508911 0.4562020 0.5536072 0.5547389 0.5976935 0.6005000 0.6652125 0.6671427 0.7608588 0.7683595 0.7955495 0.8028510 0.8784374 0.8879656 1.0045544 1.0139882 1.3153423 1.3318114 1.3703426 1.3786295 1.4295154 1.4388725 1.5270384 1.5423587 1.5766372 1.5801256 1.7841573 1.7872088 1.8176593 1.8206390 1.8927607 1.9147899 1.9911032 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7722.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.49064 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249264 -5.7249261 -3.2488837 -3.2488825 -3.2392541 -3.2392539 -3.2138495 -3.2138490 -1.9852175 -1.9851675 -1.9848214 -1.9848132 -1.9824022 -1.9823885 -1.9797214 -1.9797131 -1.9789342 -1.9789048 -1.9788981 -1.9788816 -1.9769040 -1.9768983 -1.9755930 -1.9755636 -1.9744862 -1.9744685 -1.9728576 -1.9728544 -0.1793709 -0.1674180 0.0004981 0.0022629 0.2051695 0.2159652 0.3083526 0.3118051 0.4275352 0.4379011 0.4394750 0.4454598 0.4510276 0.4560430 0.5536367 0.5547054 0.5977801 0.6004309 0.6652736 0.6670967 0.7610393 0.7681224 0.7957866 0.8026937 0.8786326 0.8876423 1.0047739 1.0136842 1.3157804 1.3313351 1.3706413 1.3784786 1.4297743 1.4385994 1.5274537 1.5419233 1.5766317 1.5799279 1.7844331 1.7873485 1.8175261 1.8203699 1.8933522 1.9141602 1.9914891 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.49119 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249264 -5.7249261 -3.2488841 -3.2488829 -3.2392540 -3.2392539 -3.2138495 -3.2138490 -1.9852172 -1.9851678 -1.9848212 -1.9848130 -1.9824021 -1.9823886 -1.9797210 -1.9797128 -1.9789339 -1.9789046 -1.9788985 -1.9788818 -1.9769044 -1.9768979 -1.9755926 -1.9755637 -1.9744858 -1.9744690 -1.9728572 -1.9728547 -0.1789991 -0.1677474 0.0005778 0.0022391 0.2054445 0.2156072 0.3084231 0.3116719 0.4279052 0.4381331 0.4391475 0.4452438 0.4511648 0.4558846 0.5536664 0.5546720 0.5978662 0.6003613 0.6653342 0.6670503 0.7612213 0.7678869 0.7960222 0.8025333 0.8788323 0.8873218 1.0049959 1.0133826 1.3162198 1.3308599 1.3709367 1.3783228 1.4300327 1.4383278 1.5278696 1.5414885 1.5766320 1.5797358 1.7847015 1.7874763 1.8174042 1.8201081 1.8939449 1.9135315 1.9918770 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 73 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)) : 0.010 833.981 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.49174 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249263 -5.7249260 -3.2488844 -3.2488833 -3.2392540 -3.2392538 -3.2138494 -3.2138490 -1.9852169 -1.9851681 -1.9848211 -1.9848128 -1.9824020 -1.9823887 -1.9797206 -1.9797125 -1.9789337 -1.9789044 -1.9788989 -1.9788821 -1.9769047 -1.9768975 -1.9755922 -1.9755638 -1.9744853 -1.9744694 -1.9728569 -1.9728550 -0.1786283 -0.1680782 0.0006558 0.0022135 0.2057222 0.2152514 0.3084954 0.3115407 0.4282743 0.4383643 0.4388181 0.4450277 0.4513026 0.4557269 0.5536961 0.5546387 0.5979519 0.6002912 0.6653945 0.6670034 0.7614049 0.7676531 0.7962564 0.8023697 0.8790366 0.8870041 1.0052203 1.0130834 1.3166602 1.3303857 1.3712288 1.3781619 1.4302905 1.4380576 1.5282862 1.5410542 1.5766381 1.5795493 1.7849622 1.7875917 1.8172941 1.8198537 1.8945387 1.9129039 1.9922669 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 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)) : 0.010 833.981 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.49229 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249263 -5.7249260 -3.2488848 -3.2488836 -3.2392539 -3.2392538 -3.2138494 -3.2138490 -1.9852166 -1.9851683 -1.9848210 -1.9848127 -1.9824019 -1.9823888 -1.9797203 -1.9797123 -1.9789334 -1.9789043 -1.9788994 -1.9788823 -1.9769051 -1.9768971 -1.9755917 -1.9755639 -1.9744848 -1.9744699 -1.9728565 -1.9728553 -0.1782587 -0.1684105 0.0007322 0.0021863 0.2060025 0.2148981 0.3085696 0.3114114 0.4286424 0.4384870 0.4385949 0.4448116 0.4514410 0.4555698 0.5537260 0.5546055 0.5980370 0.6002206 0.6654544 0.6669560 0.7615901 0.7674210 0.7964891 0.8022029 0.8792454 0.8866893 1.0054471 1.0127865 1.3171018 1.3299125 1.3715175 1.3779960 1.4305478 1.4377887 1.5287033 1.5406204 1.5766502 1.5793684 1.7852149 1.7876944 1.8171960 1.8196072 1.8951337 1.9122773 1.9926588 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 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.49284 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249263 -5.7249260 -3.2488851 -3.2488840 -3.2392539 -3.2392538 -3.2138493 -3.2138490 -1.9852162 -1.9851686 -1.9848209 -1.9848125 -1.9824019 -1.9823889 -1.9797200 -1.9797121 -1.9789332 -1.9789041 -1.9788998 -1.9788826 -1.9769054 -1.9768966 -1.9755913 -1.9755640 -1.9744843 -1.9744704 -1.9728562 -1.9728556 -0.1778903 -0.1687442 0.0008069 0.0021573 0.2062855 0.2145470 0.3086457 0.3112841 0.4290096 0.4381542 0.4388248 0.4445953 0.4515801 0.4554135 0.5537560 0.5545724 0.5981217 0.6001495 0.6655139 0.6669082 0.7617767 0.7671906 0.7967203 0.8020332 0.8794586 0.8863774 1.0056765 1.0124920 1.3175445 1.3294405 1.3718029 1.3778251 1.4308046 1.4375211 1.5291211 1.5401872 1.5766681 1.5791931 1.7854592 1.7877842 1.8171102 1.8193689 1.8957299 1.9116517 1.9930526 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10297.193 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6178.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3432.398 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.49339 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249260 -3.2488855 -3.2488843 -3.2392538 -3.2392538 -3.2138493 -3.2138490 -1.9852159 -1.9851689 -1.9848208 -1.9848124 -1.9824018 -1.9823890 -1.9797197 -1.9797119 -1.9789329 -1.9789039 -1.9789002 -1.9788828 -1.9769058 -1.9768962 -1.9755909 -1.9755641 -1.9744838 -1.9744708 -1.9728559 -1.9728558 -0.1775230 -0.1690793 0.0008800 0.0021267 0.2065712 0.2141984 0.3087235 0.3111587 0.4293758 0.4378196 0.4390541 0.4443788 0.4517197 0.4552577 0.5537861 0.5545394 0.5982059 0.6000778 0.6655730 0.6668599 0.7619650 0.7669619 0.7969498 0.8018604 0.8796762 0.8860685 1.0059082 1.0121999 1.3179883 1.3289694 1.3720847 1.3776494 1.4310611 1.4372547 1.5295394 1.5397545 1.5766920 1.5790235 1.7856947 1.7878609 1.8170371 1.8191392 1.8963272 1.9110271 1.9934484 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 676 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 676 4 allocate phsc 0.0 MB dimensions 676 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 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 0.49394 MATRIX SIZE 676 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249260 -3.2488857 -3.2488846 -3.2392538 -3.2392538 -3.2138492 -3.2138490 -1.9852156 -1.9851692 -1.9848207 -1.9848122 -1.9824017 -1.9823890 -1.9797194 -1.9797118 -1.9789326 -1.9789037 -1.9789006 -1.9788830 -1.9769061 -1.9768958 -1.9755905 -1.9755642 -1.9744834 -1.9744713 -1.9728563 -1.9728555 -0.1771568 -0.1694159 0.0009514 0.0020943 0.2068596 0.2138521 0.3088033 0.3110353 0.4297410 0.4374834 0.4392826 0.4441620 0.4518600 0.4551027 0.5538163 0.5545065 0.5982896 0.6000056 0.6656317 0.6668112 0.7621547 0.7667349 0.7971778 0.8016847 0.8798980 0.8857626 1.0061424 1.0119102 1.3184332 1.3284995 1.3723630 1.3774688 1.4313172 1.4369894 1.5299583 1.5393224 1.5767217 1.5788595 1.7859211 1.7879242 1.8169768 1.8189184 1.8969257 1.9104035 1.9938460 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.010 838.923 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.49449 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249262 -5.7249260 -3.2488860 -3.2488849 -3.2392537 -3.2392537 -3.2138492 -3.2138490 -1.9852153 -1.9852084 -1.9848279 -1.9848206 -1.9824015 -1.9823914 -1.9797311 -1.9797116 -1.9789323 -1.9789135 -1.9789044 -1.9788832 -1.9769093 -1.9769065 -1.9755917 -1.9755643 -1.9744829 -1.9744729 -1.9728600 -1.9728566 -0.1767918 -0.1697538 0.0010210 0.0020600 0.2071506 0.2135082 0.3088849 0.3109137 0.4301051 0.4371456 0.4395102 0.4439450 0.4520007 0.4549483 0.5538467 0.5544738 0.5983729 0.5999315 0.6656900 0.6667620 0.7623460 0.7665095 0.7974040 0.8015023 0.8801242 0.8854599 1.0063791 1.0116219 1.3188793 1.3280305 1.3726374 1.3772833 1.4315727 1.4367252 1.5303779 1.5388907 1.5767547 1.5787012 1.7861371 1.7879738 1.8169295 1.8187063 1.8975253 1.9097633 1.9942455 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7791.644 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.010 838.923 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.49504 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249259 -3.2488862 -3.2488851 -3.2392537 -3.2392537 -3.2138491 -3.2138490 -1.9852150 -1.9852088 -1.9848278 -1.9848205 -1.9824014 -1.9823914 -1.9797309 -1.9797115 -1.9789321 -1.9789139 -1.9789042 -1.9788835 -1.9769089 -1.9769068 -1.9755913 -1.9755644 -1.9744824 -1.9744734 -1.9728597 -1.9728569 -0.1764280 -0.1700932 0.0010891 0.0020243 0.2074442 0.2131667 0.3089683 0.3107942 0.4304682 0.4368063 0.4397375 0.4437278 0.4521422 0.4547946 0.5538771 0.5544411 0.5984556 0.5998583 0.6657479 0.6667124 0.7625389 0.7662858 0.7976285 0.8013209 0.8803545 0.8851602 1.0066182 1.0113369 1.3193264 1.3275627 1.3729084 1.3770931 1.4318283 1.4364621 1.5307980 1.5384597 1.5767962 1.5785486 1.7863442 1.7880097 1.8168955 1.8185044 1.8981260 1.9091418 1.9946469 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.010 838.923 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.49559 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249259 -3.2488864 -3.2488854 -3.2392537 -3.2392537 -3.2138491 -3.2138490 -1.9852146 -1.9852092 -1.9848277 -1.9848204 -1.9824013 -1.9823915 -1.9797306 -1.9797114 -1.9789317 -1.9789143 -1.9789040 -1.9788837 -1.9769086 -1.9769072 -1.9755910 -1.9755646 -1.9744819 -1.9744738 -1.9728593 -1.9728572 -0.1760654 -0.1704339 0.0011554 0.0019868 0.2077405 0.2128277 0.3090536 0.3106765 0.4308303 0.4364654 0.4399640 0.4435101 0.4522844 0.4546415 0.5539077 0.5544086 0.5985379 0.5997846 0.6658053 0.6666623 0.7627334 0.7660637 0.7978512 0.8011367 0.8805890 0.8848637 1.0068598 1.0110543 1.3197747 1.3270960 1.3731756 1.3768982 1.4320837 1.4362000 1.5312187 1.5380292 1.5768437 1.5784018 1.7865410 1.7880317 1.8168749 1.8183125 1.8987279 1.9085214 1.9950502 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.010 838.923 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.49615 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249259 -3.2488866 -3.2488855 -3.2392537 -3.2392536 -3.2138490 -3.2138490 -1.9852143 -1.9852096 -1.9848276 -1.9848204 -1.9824012 -1.9823915 -1.9797304 -1.9797113 -1.9789314 -1.9789147 -1.9789038 -1.9788839 -1.9769082 -1.9769075 -1.9755906 -1.9755647 -1.9744814 -1.9744743 -1.9728590 -1.9728575 -0.1757040 -0.1707760 0.0012200 0.0019476 0.2080393 0.2124910 0.3091408 0.3105608 0.4311913 0.4361231 0.4401900 0.4432921 0.4524272 0.4544891 0.5539384 0.5543761 0.5986196 0.5997104 0.6658624 0.6666118 0.7629295 0.7658433 0.7980721 0.8009498 0.8808275 0.8845705 1.0071037 1.0107741 1.3202240 1.3266303 1.3734391 1.3766986 1.4323391 1.4359387 1.5316401 1.5375993 1.5768970 1.5782607 1.7867272 1.7880398 1.8168677 1.8181309 1.8993309 1.9079020 1.9954552 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.010 838.923 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.49670 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249259 -3.2488868 -3.2488857 -3.2392537 -3.2392536 -3.2138490 -3.2138490 -1.9852140 -1.9852100 -1.9848274 -1.9848203 -1.9824010 -1.9823916 -1.9797302 -1.9797112 -1.9789311 -1.9789151 -1.9789036 -1.9788841 -1.9769079 -1.9769078 -1.9755903 -1.9755649 -1.9744810 -1.9744748 -1.9728586 -1.9728578 -0.1753438 -0.1711195 0.0012830 0.0019067 0.2083408 0.2121568 0.3092298 0.3104471 0.4315512 0.4357794 0.4404153 0.4430738 0.4525706 0.4543373 0.5539692 0.5543438 0.5987009 0.5996356 0.6659190 0.6665608 0.7631271 0.7656246 0.7982911 0.8007603 0.8810701 0.8842805 1.0073502 1.0104963 1.3206745 1.3261656 1.3736988 1.3764943 1.4325943 1.4356783 1.5320620 1.5371700 1.5769563 1.5781254 1.7869024 1.7880338 1.8168741 1.8179601 1.8999351 1.9072837 1.9958620 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.010 838.923 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.49725 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249259 -3.2488869 -3.2488859 -3.2392537 -3.2392536 -3.2138490 -3.2138489 -1.9852136 -1.9852104 -1.9848274 -1.9848203 -1.9824009 -1.9823916 -1.9797301 -1.9797112 -1.9789308 -1.9789155 -1.9789034 -1.9788843 -1.9769082 -1.9769074 -1.9755899 -1.9755651 -1.9744805 -1.9744752 -1.9728583 -1.9728581 -0.1749848 -0.1714643 0.0013443 0.0018641 0.2086448 0.2118251 0.3093208 0.3103352 0.4319100 0.4354342 0.4406399 0.4428550 0.4527146 0.4541862 0.5540002 0.5543116 0.5987817 0.5995604 0.6659752 0.6665094 0.7633264 0.7654075 0.7985081 0.8005682 0.8813167 0.8839938 1.0075990 1.0102209 1.3211261 1.3257021 1.3739545 1.3762854 1.4328496 1.4354187 1.5324845 1.5367412 1.5770214 1.5779959 1.7870662 1.7880138 1.8168940 1.8178003 1.9005403 1.9066665 1.9962707 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3524.606 Mflops Seclr4(Backtransform (CPU)) : 0.010 848.851 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.49780 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488873 -3.2488872 -3.2392539 -3.2392537 -3.2138494 -3.2138492 -1.9852158 -1.9852129 -1.9848360 -1.9848355 -1.9824417 -1.9824409 -1.9797299 -1.9797295 -1.9789343 -1.9789314 -1.9789123 -1.9789105 -1.9769115 -1.9769086 -1.9755978 -1.9755955 -1.9744803 -1.9744765 -1.9728614 -1.9728588 -0.1746270 -0.1718107 0.0014038 0.0018194 0.2089514 0.2114958 0.3094122 0.3102230 0.4322674 0.4350859 0.4408636 0.4426357 0.4528550 0.4540355 0.5540248 0.5542773 0.5988604 0.5994846 0.6660253 0.6664560 0.7635269 0.7651918 0.7987224 0.8003648 0.8815671 0.8837055 1.0078494 1.0099468 1.3215787 1.3252394 1.3742060 1.3760701 1.4331049 1.4351582 1.5329075 1.5363129 1.5770922 1.5778718 1.7872178 1.7879768 1.8169089 1.8176499 1.9011460 1.9060365 1.9966787 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3524.606 Mflops Seclr4(Backtransform (CPU)) : 0.010 860.479 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.49835 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488874 -3.2488873 -3.2392538 -3.2392537 -3.2138494 -3.2138492 -1.9852154 -1.9852133 -1.9848359 -1.9848355 -1.9824416 -1.9824411 -1.9797298 -1.9797295 -1.9789340 -1.9789318 -1.9789121 -1.9789107 -1.9769111 -1.9769090 -1.9755975 -1.9755958 -1.9744798 -1.9744770 -1.9728611 -1.9728591 -0.1742705 -0.1721582 0.0014617 0.0017734 0.2092606 0.2111689 0.3095069 0.3101150 0.4326240 0.4347380 0.4410871 0.4424160 0.4530003 0.4538857 0.5540559 0.5542453 0.5989401 0.5994083 0.6660807 0.6664037 0.7637294 0.7649780 0.7989354 0.8001676 0.8818214 0.8834257 1.0081031 1.0096762 1.3220324 1.3247780 1.3744538 1.3758522 1.4333604 1.4349000 1.5333312 1.5358852 1.5771691 1.5777539 1.7873578 1.7879287 1.8169560 1.8175133 1.9017535 1.9054214 1.9970909 1.9995992 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3524.606 Mflops Seclr4(Backtransform (CPU)) : 0.010 860.479 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.49890 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488874 -3.2488874 -3.2392538 -3.2392538 -3.2138493 -3.2138492 -1.9852151 -1.9852136 -1.9848358 -1.9848355 -1.9824415 -1.9824412 -1.9797297 -1.9797295 -1.9789337 -1.9789322 -1.9789119 -1.9789110 -1.9769107 -1.9769093 -1.9755972 -1.9755961 -1.9744794 -1.9744775 -1.9728607 -1.9728594 -0.1739153 -0.1725070 0.0015179 0.0017257 0.2095723 0.2108446 0.3096035 0.3100088 0.4329794 0.4343888 0.4413099 0.4421959 0.4531463 0.4537365 0.5540872 0.5542135 0.5990194 0.5993316 0.6661356 0.6663510 0.7639334 0.7647658 0.7991463 0.7999680 0.8820796 0.8831493 1.0083593 1.0094080 1.3224873 1.3243177 1.3746974 1.3756299 1.4336161 1.4346423 1.5337554 1.5354581 1.5772519 1.5776418 1.7874855 1.7878669 1.8170165 1.8173888 1.9023621 1.9048073 1.9975047 1.9991770 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3524.606 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 0.49945 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488874 -3.2488874 -3.2392538 -3.2392538 -3.2138493 -3.2138493 -1.9852147 -1.9852140 -1.9848357 -1.9848356 -1.9824415 -1.9824413 -1.9797296 -1.9797295 -1.9789333 -1.9789326 -1.9789116 -1.9789112 -1.9769104 -1.9769097 -1.9755969 -1.9755963 -1.9744789 -1.9744780 -1.9728604 -1.9728598 -0.1735613 -0.1728571 0.0015724 0.0016763 0.2098866 0.2105228 0.3097019 0.3099046 0.4333336 0.4340383 0.4415322 0.4419752 0.4532929 0.4535880 0.5541186 0.5541817 0.5990982 0.5992543 0.6661901 0.6662978 0.7641391 0.7645553 0.7993551 0.7997660 0.8823415 0.8828764 1.0086178 1.0091422 1.3229433 1.3238584 1.3749369 1.3754032 1.4338721 1.4343851 1.5341802 1.5350316 1.5773406 1.5775355 1.7876005 1.7877915 1.8170902 1.8172766 1.9029717 1.9041944 1.9979203 1.9987565 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3524.606 Mflops Seclr4(Backtransform (CPU)) : 0.010 860.479 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.50000 Z MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488875 -3.2488875 -3.2392538 -3.2392538 -3.2138493 -3.2138493 -1.9852144 -1.9852144 -1.9848357 -1.9848357 -1.9824414 -1.9824414 -1.9797295 -1.9797295 -1.9789329 -1.9789329 -1.9789114 -1.9789114 -1.9769100 -1.9769100 -1.9755966 -1.9755966 -1.9744784 -1.9744784 -1.9728601 -1.9728601 -0.1732086 -0.1732086 0.0016252 0.0016252 0.2102034 0.2102034 0.3098023 0.3098023 0.4336866 0.4336866 0.4417540 0.4417540 0.4534401 0.4534401 0.5541501 0.5541501 0.5991765 0.5991765 0.6662441 0.6662441 0.7643464 0.7643464 0.7995617 0.7995617 0.8826071 0.8826071 1.0088788 1.0088788 1.3234003 1.3234003 1.3751722 1.3751722 1.4341284 1.4341284 1.5346056 1.5346056 1.5774351 1.5774351 1.7877026 1.7877026 1.8171770 1.8171770 1.9035825 1.9035825 1.9983375 1.9983375 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10573.819 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3524.606 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00113 0.50000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488875 -3.2488875 -3.2392538 -3.2392538 -3.2138493 -3.2138493 -1.9852144 -1.9852144 -1.9848357 -1.9848357 -1.9824414 -1.9824414 -1.9797295 -1.9797295 -1.9789330 -1.9789330 -1.9789114 -1.9789114 -1.9769100 -1.9769100 -1.9755966 -1.9755966 -1.9744784 -1.9744784 -1.9728601 -1.9728601 -0.1732084 -0.1732084 0.0016248 0.0016248 0.2102028 0.2102028 0.3098032 0.3098032 0.4336865 0.4336865 0.4417522 0.4417522 0.4534426 0.4534426 0.5541498 0.5541498 0.5991762 0.5991762 0.6662441 0.6662441 0.7643451 0.7643451 0.7995628 0.7995628 0.8826079 0.8826079 1.0088803 1.0088803 1.3233909 1.3233909 1.3751715 1.3751715 1.4341347 1.4341347 1.5346049 1.5346049 1.5774356 1.5774356 1.7877023 1.7877023 1.8171769 1.8171769 1.9035880 1.9035880 1.9983253 1.9983253 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7930.364 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3524.606 Mflops Seclr4(Backtransform (CPU)) : 0.010 860.479 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00225 0.50000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488875 -3.2488875 -3.2392538 -3.2392538 -3.2138493 -3.2138493 -1.9852144 -1.9852144 -1.9848357 -1.9848357 -1.9824414 -1.9824414 -1.9797295 -1.9797295 -1.9789330 -1.9789330 -1.9789114 -1.9789114 -1.9769100 -1.9769100 -1.9755966 -1.9755966 -1.9744784 -1.9744784 -1.9728601 -1.9728601 -0.1732079 -0.1732079 0.0016238 0.0016238 0.2102010 0.2102010 0.3098057 0.3098057 0.4336865 0.4336865 0.4417467 0.4417467 0.4534500 0.4534500 0.5541488 0.5541488 0.5991751 0.5991751 0.6662442 0.6662442 0.7643411 0.7643411 0.7995663 0.7995663 0.8826103 0.8826103 1.0088850 1.0088850 1.3233626 1.3233626 1.3751697 1.3751697 1.4341534 1.4341534 1.5346027 1.5346027 1.5774370 1.5774370 1.7877013 1.7877013 1.8171768 1.8171768 1.9036045 1.9036045 1.9982887 1.9982887 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10573.819 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3524.606 Mflops Seclr4(Backtransform (CPU)) : 0.010 860.479 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00338 0.50000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488875 -3.2488875 -3.2392538 -3.2392538 -3.2138493 -3.2138493 -1.9852144 -1.9852144 -1.9848357 -1.9848357 -1.9824414 -1.9824414 -1.9797295 -1.9797295 -1.9789330 -1.9789330 -1.9789114 -1.9789114 -1.9769100 -1.9769100 -1.9755966 -1.9755966 -1.9744784 -1.9744784 -1.9728601 -1.9728601 -0.1732070 -0.1732070 0.0016222 0.0016222 0.2101980 0.2101980 0.3098098 0.3098098 0.4336864 0.4336864 0.4417377 0.4417377 0.4534623 0.4534623 0.5541471 0.5541471 0.5991734 0.5991734 0.6662442 0.6662442 0.7643346 0.7643346 0.7995721 0.7995721 0.8826142 0.8826142 1.0088928 1.0088928 1.3233155 1.3233155 1.3751666 1.3751666 1.4341846 1.4341846 1.5345991 1.5345991 1.5774393 1.5774393 1.7876996 1.7876996 1.8171765 1.8171765 1.9036319 1.9036319 1.9982278 1.9982278 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3845.025 Mflops Seclr4(Backtransform (CPU)) : 0.010 860.479 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00450 0.50000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488875 -3.2488875 -3.2392538 -3.2392538 -3.2138493 -3.2138493 -1.9852144 -1.9852144 -1.9848357 -1.9848357 -1.9824414 -1.9824414 -1.9797295 -1.9797295 -1.9789330 -1.9789330 -1.9789114 -1.9789114 -1.9769100 -1.9769100 -1.9755966 -1.9755966 -1.9744784 -1.9744784 -1.9728601 -1.9728601 -0.1732057 -0.1732057 0.0016198 0.0016198 0.2101937 0.2101937 0.3098156 0.3098156 0.4336864 0.4336864 0.4417251 0.4417251 0.4534796 0.4534796 0.5541447 0.5541447 0.5991709 0.5991709 0.6662442 0.6662442 0.7643254 0.7643254 0.7995802 0.7995802 0.8826198 0.8826198 1.0089037 1.0089037 1.3232496 1.3232496 1.3751621 1.3751621 1.4342282 1.4342282 1.5345940 1.5345940 1.5774426 1.5774426 1.7876972 1.7876972 1.8171761 1.8171761 1.9036703 1.9036703 1.9981431 1.9981431 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3524.606 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00563 0.50000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488875 -3.2488875 -3.2392538 -3.2392538 -3.2138493 -3.2138493 -1.9852143 -1.9852143 -1.9848357 -1.9848357 -1.9824414 -1.9824414 -1.9797295 -1.9797295 -1.9789330 -1.9789330 -1.9789114 -1.9789114 -1.9769100 -1.9769100 -1.9755966 -1.9755966 -1.9744784 -1.9744784 -1.9728601 -1.9728601 -0.1732042 -0.1732042 0.0016168 0.0016168 0.2101883 0.2101883 0.3098231 0.3098231 0.4336862 0.4336862 0.4417089 0.4417089 0.4535017 0.4535017 0.5541417 0.5541417 0.5991678 0.5991678 0.6662443 0.6662443 0.7643136 0.7643136 0.7995907 0.7995907 0.8826269 0.8826269 1.0089176 1.0089176 1.3231651 1.3231651 1.3751563 1.3751563 1.4342842 1.4342842 1.5345874 1.5345874 1.5774469 1.5774469 1.7876941 1.7876941 1.8171757 1.8171757 1.9037197 1.9037197 1.9980349 1.9980349 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3845.025 Mflops Seclr4(Backtransform (CPU)) : 0.010 860.479 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00676 0.50000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488875 -3.2488875 -3.2392538 -3.2392538 -3.2138493 -3.2138493 -1.9852143 -1.9852143 -1.9848357 -1.9848357 -1.9824414 -1.9824414 -1.9797295 -1.9797295 -1.9789330 -1.9789330 -1.9789114 -1.9789114 -1.9769100 -1.9769100 -1.9755965 -1.9755965 -1.9744784 -1.9744784 -1.9728601 -1.9728601 -0.1732022 -0.1732022 0.0016131 0.0016131 0.2101816 0.2101816 0.3098322 0.3098322 0.4336861 0.4336861 0.4416892 0.4416892 0.4535287 0.4535287 0.5541380 0.5541380 0.5991640 0.5991640 0.6662443 0.6662443 0.7642992 0.7642992 0.7996035 0.7996035 0.8826356 0.8826356 1.0089347 1.0089347 1.3230620 1.3230620 1.3751491 1.3751491 1.4343526 1.4343526 1.5345795 1.5345795 1.5774520 1.5774520 1.7876903 1.7876903 1.8171753 1.8171753 1.9037799 1.9037799 1.9979038 1.9979038 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3845.025 Mflops Seclr4(Backtransform (CPU)) : 0.010 860.479 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00788 0.50000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488874 -3.2488874 -3.2392538 -3.2392538 -3.2138493 -3.2138493 -1.9852143 -1.9852143 -1.9848357 -1.9848357 -1.9824414 -1.9824414 -1.9797295 -1.9797295 -1.9789330 -1.9789330 -1.9789114 -1.9789114 -1.9769100 -1.9769100 -1.9755965 -1.9755965 -1.9744784 -1.9744784 -1.9728601 -1.9728601 -0.1731999 -0.1731999 0.0016087 0.0016087 0.2101738 0.2101738 0.3098430 0.3098430 0.4336859 0.4336859 0.4416661 0.4416661 0.4535604 0.4535604 0.5541336 0.5541336 0.5991595 0.5991595 0.6662444 0.6662444 0.7642822 0.7642822 0.7996185 0.7996185 0.8826458 0.8826458 1.0089549 1.0089549 1.3229405 1.3229405 1.3751403 1.3751403 1.4344333 1.4344333 1.5345701 1.5345701 1.5774582 1.5774582 1.7876857 1.7876857 1.8171749 1.8171749 1.9038510 1.9038510 1.9977505 1.9977505 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3845.025 Mflops Seclr4(Backtransform (CPU)) : 0.010 860.479 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00901 0.50000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488874 -3.2488874 -3.2392538 -3.2392538 -3.2138493 -3.2138493 -1.9852143 -1.9852143 -1.9848357 -1.9848357 -1.9824414 -1.9824414 -1.9797295 -1.9797295 -1.9789331 -1.9789331 -1.9789113 -1.9789113 -1.9769100 -1.9769100 -1.9755965 -1.9755965 -1.9744784 -1.9744784 -1.9728602 -1.9728602 -0.1731973 -0.1731973 0.0016037 0.0016037 0.2101647 0.2101647 0.3098554 0.3098554 0.4336857 0.4336857 0.4416395 0.4416395 0.4535969 0.4535969 0.5541286 0.5541286 0.5991543 0.5991543 0.6662445 0.6662445 0.7642626 0.7642626 0.7996359 0.7996359 0.8826577 0.8826577 1.0089782 1.0089782 1.3228007 1.3228007 1.3751299 1.3751299 1.4345263 1.4345263 1.5345592 1.5345592 1.5774653 1.5774653 1.7876803 1.7876803 1.8171747 1.8171747 1.9039329 1.9039329 1.9975755 1.9975755 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.010 850.415 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.01014 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392536 -3.2392536 -3.2138490 -3.2138490 -1.9852120 -1.9852120 -1.9848243 -1.9848243 -1.9823963 -1.9823963 -1.9797215 -1.9797215 -1.9789287 -1.9789287 -1.9788888 -1.9788888 -1.9769077 -1.9769077 -1.9755776 -1.9755776 -1.9744777 -1.9744777 -1.9728583 -1.9728583 -0.1731942 -0.1731942 0.0015982 0.0015982 0.2101544 0.2101544 0.3098714 0.3098714 0.4336864 0.4336864 0.4416098 0.4416098 0.4536404 0.4536404 0.5541270 0.5541270 0.5991492 0.5991492 0.6662483 0.6662483 0.7642406 0.7642406 0.7996605 0.7996605 0.8826735 0.8826735 1.0090056 1.0090056 1.3226430 1.3226430 1.3751188 1.3751188 1.4346322 1.4346322 1.5345470 1.5345470 1.5774737 1.5774737 1.7876762 1.7876762 1.8171832 1.8171832 1.9040343 1.9040343 1.9973814 1.9973814 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.010 850.415 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.01126 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392536 -3.2392536 -3.2138490 -3.2138490 -1.9852120 -1.9852120 -1.9848244 -1.9848244 -1.9823963 -1.9823963 -1.9797215 -1.9797215 -1.9789289 -1.9789289 -1.9788887 -1.9788887 -1.9769076 -1.9769076 -1.9755775 -1.9755775 -1.9744777 -1.9744777 -1.9728583 -1.9728583 -0.1731908 -0.1731908 0.0015918 0.0015918 0.2101429 0.2101429 0.3098871 0.3098871 0.4336862 0.4336862 0.4415766 0.4415766 0.4536862 0.4536862 0.5541206 0.5541206 0.5991426 0.5991426 0.6662484 0.6662484 0.7642158 0.7642158 0.7996824 0.7996824 0.8826885 0.8826885 1.0090352 1.0090352 1.3224671 1.3224671 1.3751048 1.3751048 1.4347495 1.4347495 1.5345334 1.5345334 1.5774827 1.5774827 1.7876691 1.7876691 1.8171833 1.8171833 1.9041378 1.9041378 1.9971657 1.9971657 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.010 850.415 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.01239 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392536 -3.2392536 -3.2138490 -3.2138490 -1.9852120 -1.9852120 -1.9848244 -1.9848244 -1.9823964 -1.9823964 -1.9797215 -1.9797215 -1.9789290 -1.9789290 -1.9788885 -1.9788885 -1.9769076 -1.9769076 -1.9755775 -1.9755775 -1.9744777 -1.9744777 -1.9728583 -1.9728583 -0.1731871 -0.1731871 0.0015847 0.0015847 0.2101303 0.2101303 0.3099045 0.3099045 0.4336859 0.4336859 0.4415403 0.4415403 0.4537365 0.4537365 0.5541136 0.5541136 0.5991353 0.5991353 0.6662485 0.6662485 0.7641884 0.7641884 0.7997066 0.7997066 0.8827051 0.8827051 1.0090678 1.0090678 1.3222736 1.3222736 1.3750887 1.3750887 1.4348789 1.4348789 1.5345183 1.5345183 1.5774927 1.5774927 1.7876611 1.7876611 1.8171838 1.8171838 1.9042520 1.9042520 1.9969309 1.9969309 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.01351 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392536 -3.2392536 -3.2138490 -3.2138490 -1.9852120 -1.9852120 -1.9848245 -1.9848245 -1.9823964 -1.9823964 -1.9797215 -1.9797215 -1.9789291 -1.9789291 -1.9788884 -1.9788884 -1.9769076 -1.9769076 -1.9755775 -1.9755775 -1.9744776 -1.9744776 -1.9728584 -1.9728584 -0.1731831 -0.1731831 0.0015770 0.0015770 0.2101164 0.2101164 0.3099235 0.3099235 0.4336855 0.4336855 0.4415008 0.4415008 0.4537912 0.4537912 0.5541059 0.5541059 0.5991274 0.5991274 0.6662486 0.6662486 0.7641585 0.7641585 0.7997330 0.7997330 0.8827233 0.8827233 1.0091035 1.0091035 1.3220627 1.3220627 1.3750704 1.3750704 1.4350202 1.4350202 1.5345019 1.5345019 1.5775037 1.5775037 1.7876522 1.7876522 1.8171847 1.8171847 1.9043767 1.9043767 1.9966779 1.9966779 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.010 850.415 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.01464 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392536 -3.2392536 -3.2138490 -3.2138490 -1.9852120 -1.9852120 -1.9848245 -1.9848245 -1.9823964 -1.9823964 -1.9797215 -1.9797215 -1.9789293 -1.9789293 -1.9788883 -1.9788883 -1.9769076 -1.9769076 -1.9755775 -1.9755775 -1.9744776 -1.9744776 -1.9728584 -1.9728584 -0.1731787 -0.1731787 0.0015686 0.0015686 0.2101013 0.2101013 0.3099442 0.3099442 0.4336851 0.4336851 0.4414582 0.4414582 0.4538503 0.4538503 0.5540975 0.5540975 0.5991187 0.5991187 0.6662488 0.6662488 0.7641261 0.7641261 0.7997616 0.7997616 0.8827431 0.8827431 1.0091423 1.0091423 1.3218344 1.3218344 1.3750498 1.3750498 1.4351734 1.4351734 1.5344842 1.5344842 1.5775156 1.5775156 1.7876422 1.7876422 1.8171862 1.8171862 1.9045120 1.9045120 1.9964077 1.9964077 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.01577 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392536 -3.2392536 -3.2138490 -3.2138490 -1.9852119 -1.9852119 -1.9848246 -1.9848246 -1.9823965 -1.9823965 -1.9797215 -1.9797215 -1.9789294 -1.9789294 -1.9788882 -1.9788882 -1.9769076 -1.9769076 -1.9755774 -1.9755774 -1.9744776 -1.9744776 -1.9728585 -1.9728585 -0.1731739 -0.1731739 0.0015595 0.0015595 0.2100850 0.2100850 0.3099665 0.3099665 0.4336847 0.4336847 0.4414128 0.4414128 0.4539137 0.4539137 0.5540884 0.5540884 0.5991093 0.5991093 0.6662489 0.6662489 0.7640911 0.7640911 0.7997924 0.7997924 0.8827644 0.8827644 1.0091842 1.0091842 1.3215893 1.3215893 1.3750266 1.3750266 1.4353383 1.4353383 1.5344651 1.5344651 1.5775286 1.5775286 1.7876312 1.7876312 1.8171884 1.8171884 1.9046576 1.9046576 1.9961210 1.9961210 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.01689 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392536 -3.2392536 -3.2138490 -3.2138490 -1.9852119 -1.9852119 -1.9848246 -1.9848246 -1.9823965 -1.9823965 -1.9797215 -1.9797215 -1.9789296 -1.9789296 -1.9788881 -1.9788881 -1.9769076 -1.9769076 -1.9755774 -1.9755774 -1.9744775 -1.9744775 -1.9728585 -1.9728585 -0.1731688 -0.1731688 0.0015498 0.0015498 0.2100675 0.2100675 0.3099904 0.3099904 0.4336842 0.4336842 0.4413644 0.4413644 0.4539813 0.4539813 0.5540787 0.5540787 0.5990993 0.5990993 0.6662490 0.6662490 0.7640536 0.7640536 0.7998254 0.7998254 0.8827874 0.8827874 1.0092292 1.0092292 1.3213274 1.3213274 1.3750008 1.3750008 1.4355148 1.4355148 1.5344446 1.5344446 1.5775426 1.5775426 1.7876190 1.7876190 1.8171914 1.8171914 1.9048136 1.9048136 1.9958190 1.9958190 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.010 850.415 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.01802 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392536 -3.2392536 -3.2138490 -3.2138490 -1.9852119 -1.9852119 -1.9848247 -1.9848247 -1.9823965 -1.9823965 -1.9797216 -1.9797216 -1.9789297 -1.9789297 -1.9788879 -1.9788879 -1.9769076 -1.9769076 -1.9755773 -1.9755773 -1.9744775 -1.9744775 -1.9728585 -1.9728585 -0.1731634 -0.1731634 0.0015393 0.0015393 0.2100489 0.2100489 0.3100160 0.3100160 0.4336837 0.4336837 0.4413133 0.4413133 0.4540530 0.4540530 0.5540683 0.5540683 0.5990886 0.5990886 0.6662492 0.6662492 0.7640137 0.7640137 0.7998606 0.7998606 0.8828120 0.8828120 1.0092774 1.0092774 1.3210492 1.3210492 1.3749721 1.3749721 1.4357029 1.4357029 1.5344229 1.5344229 1.5775576 1.5775576 1.7876057 1.7876057 1.8171953 1.8171953 1.9049799 1.9049799 1.9955023 1.9955023 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.010 850.415 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.01914 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392536 -3.2392536 -3.2138490 -3.2138490 -1.9852119 -1.9852119 -1.9848248 -1.9848248 -1.9823966 -1.9823966 -1.9797216 -1.9797216 -1.9789298 -1.9789298 -1.9788878 -1.9788878 -1.9769075 -1.9769075 -1.9755773 -1.9755773 -1.9744775 -1.9744775 -1.9728586 -1.9728586 -0.1731576 -0.1731576 0.0015283 0.0015283 0.2100290 0.2100290 0.3100432 0.3100432 0.4336831 0.4336831 0.4412596 0.4412596 0.4541287 0.4541287 0.5540572 0.5540572 0.5990772 0.5990772 0.6662494 0.6662494 0.7639712 0.7639712 0.7998980 0.7998980 0.8828381 0.8828381 1.0093286 1.0093286 1.3207548 1.3207548 1.3749403 1.3749403 1.4359023 1.4359023 1.5343999 1.5343999 1.5775736 1.5775736 1.7875910 1.7875910 1.8172003 1.8172003 1.9051563 1.9051563 1.9951720 1.9951720 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.02027 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392536 -3.2392536 -3.2138490 -3.2138490 -1.9852119 -1.9852119 -1.9848248 -1.9848248 -1.9823966 -1.9823966 -1.9797216 -1.9797216 -1.9789300 -1.9789300 -1.9788877 -1.9788877 -1.9769075 -1.9769075 -1.9755772 -1.9755772 -1.9744774 -1.9744774 -1.9728586 -1.9728586 -0.1731514 -0.1731514 0.0015165 0.0015165 0.2100080 0.2100080 0.3100720 0.3100720 0.4336825 0.4336825 0.4412033 0.4412033 0.4542083 0.4542083 0.5540455 0.5540455 0.5990650 0.5990650 0.6662495 0.6662495 0.7639263 0.7639263 0.7999375 0.7999375 0.8828659 0.8828659 1.0093828 1.0093828 1.3204447 1.3204447 1.3749053 1.3749053 1.4361129 1.4361129 1.5343757 1.5343757 1.5775906 1.5775906 1.7875751 1.7875751 1.8172065 1.8172065 1.9053427 1.9053427 1.9948287 1.9948287 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.02140 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392536 -3.2392536 -3.2138490 -3.2138490 -1.9852118 -1.9852118 -1.9848249 -1.9848249 -1.9823966 -1.9823966 -1.9797216 -1.9797216 -1.9789301 -1.9789301 -1.9788876 -1.9788876 -1.9769075 -1.9769075 -1.9755772 -1.9755772 -1.9744774 -1.9744774 -1.9728587 -1.9728587 -0.1731449 -0.1731449 0.0015041 0.0015041 0.2099858 0.2099858 0.3101025 0.3101025 0.4336818 0.4336818 0.4411445 0.4411445 0.4542918 0.4542918 0.5540331 0.5540331 0.5990522 0.5990522 0.6662497 0.6662497 0.7638790 0.7638790 0.7999791 0.7999791 0.8828953 0.8828953 1.0094402 1.0094402 1.3201190 1.3201190 1.3748668 1.3748668 1.4363346 1.4363346 1.5343502 1.5343502 1.5776087 1.5776087 1.7875578 1.7875578 1.8172141 1.8172141 1.9055391 1.9055391 1.9944735 1.9944735 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.010 850.415 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.02252 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392536 -3.2392536 -3.2138490 -3.2138490 -1.9852118 -1.9852118 -1.9848249 -1.9848249 -1.9823967 -1.9823967 -1.9797216 -1.9797216 -1.9789303 -1.9789303 -1.9788875 -1.9788875 -1.9769075 -1.9769075 -1.9755771 -1.9755771 -1.9744773 -1.9744773 -1.9728587 -1.9728587 -0.1731380 -0.1731380 0.0014910 0.0014910 0.2099624 0.2099624 0.3101345 0.3101345 0.4336810 0.4336810 0.4410833 0.4410833 0.4543789 0.4543789 0.5540201 0.5540201 0.5990388 0.5990388 0.6662499 0.6662499 0.7638292 0.7638292 0.8000228 0.8000228 0.8829263 0.8829263 1.0095007 1.0095007 1.3197782 1.3197782 1.3748247 1.3748247 1.4365671 1.4365671 1.5343235 1.5343235 1.5776279 1.5776279 1.7875390 1.7875390 1.8172231 1.8172231 1.9057453 1.9057453 1.9941070 1.9941070 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.010 850.415 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.02365 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392536 -3.2392536 -3.2138490 -3.2138490 -1.9852118 -1.9852118 -1.9848250 -1.9848250 -1.9823967 -1.9823967 -1.9797216 -1.9797216 -1.9789304 -1.9789304 -1.9788873 -1.9788873 -1.9769075 -1.9769075 -1.9755770 -1.9755770 -1.9744773 -1.9744773 -1.9728588 -1.9728588 -0.1731308 -0.1731308 0.0014772 0.0014772 0.2099379 0.2099379 0.3101682 0.3101682 0.4336801 0.4336801 0.4410199 0.4410199 0.4544697 0.4544697 0.5540064 0.5540064 0.5990246 0.5990246 0.6662501 0.6662501 0.7637770 0.7637770 0.8000685 0.8000685 0.8829588 0.8829588 1.0095643 1.0095643 1.3194226 1.3194226 1.3747788 1.3747788 1.4368105 1.4368105 1.5342957 1.5342957 1.5776481 1.5776481 1.7875186 1.7875186 1.8172338 1.8172338 1.9059612 1.9059612 1.9937299 1.9937299 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.02477 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392536 -3.2392536 -3.2138490 -3.2138490 -1.9852117 -1.9852117 -1.9848251 -1.9848251 -1.9823967 -1.9823967 -1.9797216 -1.9797216 -1.9789306 -1.9789306 -1.9788872 -1.9788872 -1.9769074 -1.9769074 -1.9755770 -1.9755770 -1.9744772 -1.9744772 -1.9728589 -1.9728589 -0.1731233 -0.1731233 0.0014628 0.0014628 0.2099122 0.2099122 0.3102035 0.3102035 0.4336792 0.4336792 0.4409543 0.4409543 0.4545640 0.4545640 0.5539920 0.5539920 0.5990097 0.5990097 0.6662503 0.6662503 0.7637225 0.7637225 0.8001163 0.8001163 0.8829931 0.8829931 1.0096309 1.0096309 1.3190525 1.3190525 1.3747289 1.3747289 1.4370643 1.4370643 1.5342668 1.5342668 1.5776694 1.5776694 1.7874966 1.7874966 1.8172464 1.8172464 1.9061867 1.9061867 1.9933431 1.9933431 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.010 850.415 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.02590 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392536 -3.2392536 -3.2138490 -3.2138490 -1.9852117 -1.9852117 -1.9848251 -1.9848251 -1.9823968 -1.9823968 -1.9797216 -1.9797216 -1.9789307 -1.9789307 -1.9788871 -1.9788871 -1.9769074 -1.9769074 -1.9755769 -1.9755769 -1.9744772 -1.9744772 -1.9728589 -1.9728589 -0.1731154 -0.1731154 0.0014477 0.0014477 0.2098853 0.2098853 0.3102404 0.3102404 0.4336782 0.4336782 0.4408867 0.4408867 0.4546618 0.4546618 0.5539770 0.5539770 0.5989942 0.5989942 0.6662506 0.6662506 0.7636656 0.7636656 0.8001661 0.8001661 0.8830289 0.8830289 1.0097006 1.0097006 1.3186682 1.3186682 1.3746748 1.3746748 1.4373286 1.4373286 1.5342367 1.5342367 1.5776919 1.5776919 1.7874729 1.7874729 1.8172609 1.8172609 1.9064217 1.9064217 1.9929472 1.9929472 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.02703 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392536 -3.2392536 -3.2138490 -3.2138490 -1.9852116 -1.9852116 -1.9848252 -1.9848252 -1.9823968 -1.9823968 -1.9797216 -1.9797216 -1.9789309 -1.9789309 -1.9788870 -1.9788870 -1.9769074 -1.9769074 -1.9755768 -1.9755768 -1.9744771 -1.9744771 -1.9728590 -1.9728590 -0.1731071 -0.1731071 0.0014319 0.0014319 0.2098573 0.2098573 0.3102790 0.3102790 0.4336771 0.4336771 0.4408170 0.4408170 0.4547629 0.4547629 0.5539613 0.5539613 0.5989780 0.5989780 0.6662508 0.6662508 0.7636064 0.7636064 0.8002179 0.8002179 0.8830663 0.8830663 1.0097734 1.0097734 1.3182701 1.3182701 1.3746163 1.3746163 1.4376030 1.4376030 1.5342056 1.5342056 1.5777154 1.5777154 1.7874474 1.7874474 1.8172776 1.8172776 1.9066660 1.9066660 1.9925428 1.9925428 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.02815 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392536 -3.2392536 -3.2138490 -3.2138490 -1.9852116 -1.9852116 -1.9848253 -1.9848253 -1.9823968 -1.9823968 -1.9797216 -1.9797216 -1.9789311 -1.9789311 -1.9788868 -1.9788868 -1.9769074 -1.9769074 -1.9755768 -1.9755768 -1.9744771 -1.9744771 -1.9728590 -1.9728590 -0.1730985 -0.1730985 0.0014155 0.0014155 0.2098281 0.2098281 0.3103191 0.3103191 0.4336759 0.4336759 0.4407456 0.4407456 0.4548673 0.4548673 0.5539450 0.5539450 0.5989610 0.5989610 0.6662511 0.6662511 0.7635449 0.7635449 0.8002716 0.8002716 0.8831054 0.8831054 1.0098493 1.0098493 1.3178586 1.3178586 1.3745533 1.3745533 1.4378873 1.4378873 1.5341734 1.5341734 1.5777401 1.5777401 1.7874201 1.7874201 1.8172966 1.8172966 1.9069194 1.9069194 1.9921305 1.9921305 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.02928 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392536 -3.2392536 -3.2138490 -3.2138490 -1.9852116 -1.9852116 -1.9848253 -1.9848253 -1.9823969 -1.9823969 -1.9797216 -1.9797216 -1.9789312 -1.9789312 -1.9788867 -1.9788867 -1.9769073 -1.9769073 -1.9755767 -1.9755767 -1.9744770 -1.9744770 -1.9728591 -1.9728591 -0.1730895 -0.1730895 0.0013984 0.0013984 0.2097978 0.2097978 0.3103608 0.3103608 0.4336745 0.4336745 0.4406723 0.4406723 0.4549748 0.4549748 0.5539280 0.5539280 0.5989435 0.5989435 0.6662513 0.6662513 0.7634810 0.7634810 0.8003273 0.8003273 0.8831461 0.8831461 1.0099282 1.0099282 1.3174339 1.3174339 1.3744856 1.3744856 1.4381815 1.4381815 1.5341403 1.5341403 1.5777659 1.5777659 1.7873908 1.7873908 1.8173181 1.8173181 1.9071820 1.9071820 1.9917109 1.9917109 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.010 850.415 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.03041 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392536 -3.2392536 -3.2138490 -3.2138490 -1.9852115 -1.9852115 -1.9848254 -1.9848254 -1.9823969 -1.9823969 -1.9797215 -1.9797215 -1.9789314 -1.9789314 -1.9788866 -1.9788866 -1.9769073 -1.9769073 -1.9755766 -1.9755766 -1.9744770 -1.9744770 -1.9728592 -1.9728592 -0.1730802 -0.1730802 0.0013807 0.0013807 0.2097663 0.2097663 0.3104041 0.3104041 0.4336731 0.4336731 0.4405973 0.4405973 0.4550854 0.4550854 0.5539104 0.5539104 0.5989252 0.5989252 0.6662516 0.6662516 0.7634149 0.7634149 0.8003848 0.8003848 0.8831885 0.8831885 1.0100103 1.0100103 1.3169963 1.3169963 1.3744131 1.3744131 1.4384851 1.4384851 1.5341063 1.5341063 1.5777929 1.5777929 1.7873595 1.7873595 1.8173422 1.8173422 1.9074534 1.9074534 1.9912847 1.9912847 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.03153 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392536 -3.2392536 -3.2138490 -3.2138490 -1.9852115 -1.9852115 -1.9848255 -1.9848255 -1.9823969 -1.9823969 -1.9797215 -1.9797215 -1.9789315 -1.9789315 -1.9788865 -1.9788865 -1.9769073 -1.9769073 -1.9755765 -1.9755765 -1.9744769 -1.9744769 -1.9728593 -1.9728593 -0.1730706 -0.1730706 0.0013623 0.0013623 0.2097337 0.2097337 0.3104489 0.3104489 0.4336715 0.4336715 0.4405208 0.4405208 0.4551990 0.4551990 0.5538921 0.5538921 0.5989062 0.5989062 0.6662519 0.6662519 0.7633466 0.7633466 0.8004443 0.8004443 0.8832325 0.8832325 1.0100953 1.0100953 1.3165464 1.3165464 1.3743355 1.3743355 1.4387981 1.4387981 1.5340713 1.5340713 1.5778210 1.5778210 1.7873261 1.7873261 1.8173692 1.8173692 1.9077336 1.9077336 1.9908521 1.9908521 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7791.644 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.03266 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392536 -3.2392536 -3.2138490 -3.2138490 -1.9852114 -1.9852114 -1.9848255 -1.9848255 -1.9823970 -1.9823970 -1.9797215 -1.9797215 -1.9789317 -1.9789317 -1.9788864 -1.9788864 -1.9769073 -1.9769073 -1.9755764 -1.9755764 -1.9744769 -1.9744769 -1.9728593 -1.9728593 -0.1730606 -0.1730606 0.0013432 0.0013432 0.2096999 0.2096999 0.3104954 0.3104954 0.4336698 0.4336698 0.4404427 0.4404427 0.4553156 0.4553156 0.5538732 0.5538732 0.5988866 0.5988866 0.6662522 0.6662522 0.7632761 0.7632761 0.8005056 0.8005056 0.8832781 0.8832781 1.0101835 1.0101835 1.3160843 1.3160843 1.3742527 1.3742527 1.4391201 1.4391201 1.5340355 1.5340355 1.5778503 1.5778503 1.7872904 1.7872904 1.8173993 1.8173993 1.9080224 1.9080224 1.9904139 1.9904139 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7791.644 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.03378 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392536 -3.2392536 -3.2138489 -3.2138489 -1.9852114 -1.9852114 -1.9848256 -1.9848256 -1.9823970 -1.9823970 -1.9797215 -1.9797215 -1.9789319 -1.9789319 -1.9788862 -1.9788862 -1.9769072 -1.9769072 -1.9755763 -1.9755763 -1.9744768 -1.9744768 -1.9728594 -1.9728594 -0.1730502 -0.1730502 0.0013234 0.0013234 0.2096650 0.2096650 0.3105434 0.3105434 0.4336680 0.4336680 0.4403632 0.4403632 0.4554349 0.4554349 0.5538536 0.5538536 0.5988663 0.5988663 0.6662525 0.6662525 0.7632034 0.7632034 0.8005687 0.8005687 0.8833254 0.8833254 1.0102747 1.0102747 1.3156104 1.3156104 1.3741646 1.3741646 1.4394509 1.4394509 1.5339989 1.5339989 1.5778809 1.5778809 1.7872526 1.7872526 1.8174325 1.8174325 1.9083197 1.9083197 1.9899704 1.9899704 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.010 850.415 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.03491 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392536 -3.2392536 -3.2138489 -3.2138489 -1.9852113 -1.9852113 -1.9848257 -1.9848257 -1.9823970 -1.9823970 -1.9797215 -1.9797215 -1.9789320 -1.9789320 -1.9788861 -1.9788861 -1.9769072 -1.9769072 -1.9755762 -1.9755762 -1.9744767 -1.9744767 -1.9728595 -1.9728595 -0.1730395 -0.1730395 0.0013030 0.0013030 0.2096291 0.2096291 0.3105930 0.3105930 0.4336660 0.4336660 0.4402824 0.4402824 0.4555571 0.4555571 0.5538334 0.5538334 0.5988453 0.5988453 0.6662528 0.6662528 0.7631285 0.7631285 0.8006335 0.8006335 0.8833743 0.8833743 1.0103690 1.0103690 1.3151250 1.3151250 1.3740710 1.3740710 1.4397903 1.4397903 1.5339616 1.5339616 1.5779127 1.5779127 1.7872123 1.7872123 1.8174691 1.8174691 1.9086252 1.9086252 1.9895220 1.9895220 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.03604 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392536 -3.2392536 -3.2138489 -3.2138489 -1.9852113 -1.9852113 -1.9848258 -1.9848258 -1.9823971 -1.9823971 -1.9797215 -1.9797215 -1.9789322 -1.9789322 -1.9788860 -1.9788860 -1.9769072 -1.9769072 -1.9755761 -1.9755761 -1.9744767 -1.9744767 -1.9728596 -1.9728596 -0.1730285 -0.1730285 0.0012819 0.0012819 0.2095919 0.2095919 0.3106441 0.3106441 0.4336639 0.4336639 0.4402004 0.4402004 0.4556819 0.4556819 0.5538126 0.5538126 0.5988236 0.5988236 0.6662531 0.6662531 0.7630515 0.7630515 0.8007001 0.8007001 0.8834249 0.8834249 1.0104663 1.0104663 1.3146286 1.3146286 1.3739719 1.3739719 1.4401381 1.4401381 1.5339236 1.5339236 1.5779457 1.5779457 1.7871697 1.7871697 1.8175092 1.8175092 1.9089389 1.9089389 1.9890693 1.9890693 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.010 850.415 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.03716 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392536 -3.2392536 -3.2138489 -3.2138489 -1.9852112 -1.9852112 -1.9848258 -1.9848258 -1.9823971 -1.9823971 -1.9797215 -1.9797215 -1.9789323 -1.9789323 -1.9788859 -1.9788859 -1.9769071 -1.9769071 -1.9755760 -1.9755760 -1.9744766 -1.9744766 -1.9728596 -1.9728596 -0.1730171 -0.1730171 0.0012602 0.0012602 0.2095537 0.2095537 0.3106968 0.3106968 0.4336615 0.4336615 0.4401172 0.4401172 0.4558093 0.4558093 0.5537911 0.5537911 0.5988013 0.5988013 0.6662535 0.6662535 0.7629724 0.7629724 0.8007685 0.8007685 0.8834772 0.8834772 1.0105667 1.0105667 1.3141213 1.3141213 1.3738671 1.3738671 1.4404939 1.4404939 1.5338850 1.5338850 1.5779800 1.5779800 1.7871246 1.7871246 1.8175530 1.8175530 1.9092606 1.9092606 1.9886125 1.9886125 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.010 850.415 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.03829 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392536 -3.2392536 -3.2138489 -3.2138489 -1.9852111 -1.9852111 -1.9848259 -1.9848259 -1.9823971 -1.9823971 -1.9797215 -1.9797215 -1.9789325 -1.9789325 -1.9788857 -1.9788857 -1.9769071 -1.9769071 -1.9755759 -1.9755759 -1.9744765 -1.9744765 -1.9728597 -1.9728597 -0.1730053 -0.1730053 0.0012378 0.0012378 0.2095144 0.2095144 0.3107511 0.3107511 0.4336590 0.4336590 0.4400329 0.4400329 0.4559393 0.4559393 0.5537690 0.5537690 0.5987783 0.5987783 0.6662538 0.6662538 0.7628912 0.7628912 0.8008385 0.8008385 0.8835311 0.8835311 1.0106701 1.0106701 1.3136035 1.3136035 1.3737565 1.3737565 1.4408574 1.4408574 1.5338459 1.5338459 1.5780155 1.5780155 1.7870769 1.7870769 1.8176006 1.8176006 1.9095901 1.9095901 1.9881520 1.9881520 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.010 850.415 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.03941 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392536 -3.2392536 -3.2138489 -3.2138489 -1.9852111 -1.9852111 -1.9848260 -1.9848260 -1.9823971 -1.9823971 -1.9797214 -1.9797214 -1.9789327 -1.9789327 -1.9788856 -1.9788856 -1.9769071 -1.9769071 -1.9755758 -1.9755758 -1.9744765 -1.9744765 -1.9728598 -1.9728598 -0.1729932 -0.1729932 0.0012148 0.0012148 0.2094740 0.2094740 0.3108069 0.3108069 0.4336563 0.4336563 0.4399476 0.4399476 0.4560717 0.4560717 0.5537463 0.5537463 0.5987546 0.5987546 0.6662542 0.6662542 0.7628080 0.7628080 0.8009101 0.8009101 0.8835867 0.8835867 1.0107766 1.0107766 1.3130756 1.3130756 1.3736400 1.3736400 1.4412285 1.4412285 1.5338062 1.5338062 1.5780524 1.5780524 1.7870266 1.7870266 1.8176523 1.8176523 1.9099272 1.9099272 1.9876882 1.9876882 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.04054 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392536 -3.2392536 -3.2138489 -3.2138489 -1.9852110 -1.9852110 -1.9848261 -1.9848261 -1.9823972 -1.9823972 -1.9797214 -1.9797214 -1.9789328 -1.9789328 -1.9788855 -1.9788855 -1.9769070 -1.9769070 -1.9755757 -1.9755757 -1.9744764 -1.9744764 -1.9728599 -1.9728599 -0.1729808 -0.1729808 0.0011911 0.0011911 0.2094325 0.2094325 0.3108642 0.3108642 0.4336533 0.4336533 0.4398614 0.4398614 0.4562066 0.4562066 0.5537229 0.5537229 0.5987303 0.5987303 0.6662546 0.6662546 0.7627227 0.7627227 0.8009834 0.8009834 0.8836439 0.8836439 1.0108861 1.0108861 1.3125377 1.3125377 1.3735174 1.3735174 1.4416068 1.4416068 1.5337661 1.5337661 1.5780906 1.5780906 1.7869737 1.7869737 1.8177082 1.8177082 1.9102718 1.9102718 1.9872215 1.9872215 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.010 850.415 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.04167 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488867 -3.2488867 -3.2392536 -3.2392536 -3.2138489 -3.2138489 -1.9852109 -1.9852109 -1.9848262 -1.9848262 -1.9823972 -1.9823972 -1.9797214 -1.9797214 -1.9789330 -1.9789330 -1.9788854 -1.9788854 -1.9769070 -1.9769070 -1.9755756 -1.9755756 -1.9744763 -1.9744763 -1.9728600 -1.9728600 -0.1729680 -0.1729680 0.0011667 0.0011667 0.2093899 0.2093899 0.3109230 0.3109230 0.4336502 0.4336502 0.4397743 0.4397743 0.4563438 0.4563438 0.5536989 0.5536989 0.5987052 0.5987052 0.6662550 0.6662550 0.7626355 0.7626355 0.8010583 0.8010583 0.8837029 0.8837029 1.0109986 1.0109986 1.3119903 1.3119903 1.3733888 1.3733888 1.4419921 1.4419921 1.5337257 1.5337257 1.5781301 1.5781301 1.7869180 1.7869180 1.8177684 1.8177684 1.9106237 1.9106237 1.9867521 1.9867521 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.411 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.04279 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488864 -3.2488864 -3.2392532 -3.2392532 -3.2138478 -3.2138478 -1.9852034 -1.9852034 -1.9848242 -1.9848242 -1.9823888 -1.9823888 -1.9797199 -1.9797199 -1.9789019 -1.9789019 -1.9788719 -1.9788719 -1.9768910 -1.9768910 -1.9755749 -1.9755749 -1.9744526 -1.9744526 -1.9728546 -1.9728546 -0.1729546 -0.1729546 0.0011420 0.0011420 0.2093465 0.2093465 0.3109841 0.3109841 0.4336473 0.4336473 0.4396886 0.4396886 0.4564836 0.4564836 0.5536767 0.5536767 0.5986871 0.5986871 0.6662571 0.6662571 0.7625491 0.7625491 0.8011369 0.8011369 0.8837657 0.8837657 1.0111145 1.0111145 1.3114341 1.3114341 1.3732564 1.3732564 1.4423889 1.4423889 1.5336861 1.5336861 1.5781716 1.5781716 1.7868622 1.7868622 1.8178357 1.8178357 1.9109861 1.9109861 1.9862825 1.9862825 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.411 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.04392 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488864 -3.2488864 -3.2392532 -3.2392532 -3.2138478 -3.2138478 -1.9852033 -1.9852033 -1.9848243 -1.9848243 -1.9823889 -1.9823889 -1.9797198 -1.9797198 -1.9789021 -1.9789021 -1.9788719 -1.9788719 -1.9768910 -1.9768910 -1.9755748 -1.9755748 -1.9744526 -1.9744526 -1.9728547 -1.9728547 -0.1729411 -0.1729411 0.0011163 0.0011163 0.2093018 0.2093018 0.3110459 0.3110459 0.4336436 0.4336436 0.4396001 0.4396001 0.4566253 0.4566253 0.5536514 0.5536514 0.5986608 0.5986608 0.6662575 0.6662575 0.7624579 0.7624579 0.8012149 0.8012149 0.8838280 0.8838280 1.0112331 1.0112331 1.3108684 1.3108684 1.3731154 1.3731154 1.4427871 1.4427871 1.5336452 1.5336452 1.5782138 1.5782138 1.7868009 1.7868009 1.8179050 1.8179050 1.9113520 1.9113520 1.9858086 1.9858086 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10206.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3402.022 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.04505 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488864 -3.2488864 -3.2392532 -3.2392532 -3.2138478 -3.2138478 -1.9852032 -1.9852032 -1.9848243 -1.9848243 -1.9823889 -1.9823889 -1.9797198 -1.9797198 -1.9789023 -1.9789023 -1.9788718 -1.9788718 -1.9768909 -1.9768909 -1.9755747 -1.9755747 -1.9744525 -1.9744525 -1.9728548 -1.9728548 -0.1729273 -0.1729273 0.0010900 0.0010900 0.2092560 0.2092560 0.3111093 0.3111093 0.4336396 0.4336396 0.4395109 0.4395109 0.4567692 0.4567692 0.5536255 0.5536255 0.5986337 0.5986337 0.6662579 0.6662579 0.7623648 0.7623648 0.8012943 0.8012943 0.8838920 0.8838920 1.0113548 1.0113548 1.3102940 1.3102940 1.3729680 1.3729680 1.4431914 1.4431914 1.5336042 1.5336042 1.5782575 1.5782575 1.7867367 1.7867367 1.8179791 1.8179791 1.9117246 1.9117246 1.9853330 1.9853330 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.04617 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488864 -3.2488864 -3.2392532 -3.2392532 -3.2138478 -3.2138478 -1.9852032 -1.9852032 -1.9848244 -1.9848244 -1.9823890 -1.9823890 -1.9797198 -1.9797198 -1.9789025 -1.9789025 -1.9788718 -1.9788718 -1.9768909 -1.9768909 -1.9755745 -1.9755745 -1.9744525 -1.9744525 -1.9728549 -1.9728549 -0.1729131 -0.1729131 0.0010630 0.0010630 0.2092091 0.2092091 0.3111742 0.3111742 0.4336353 0.4336353 0.4394211 0.4394211 0.4569152 0.4569152 0.5535991 0.5535991 0.5986060 0.5986060 0.6662583 0.6662583 0.7622698 0.7622698 0.8013751 0.8013751 0.8839578 0.8839578 1.0114794 1.0114794 1.3097112 1.3097112 1.3728144 1.3728144 1.4436015 1.4436015 1.5335632 1.5335632 1.5783025 1.5783025 1.7866696 1.7866696 1.8180580 1.8180580 1.9121037 1.9121037 1.9848559 1.9848559 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.411 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.04730 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488864 -3.2488864 -3.2392532 -3.2392532 -3.2138478 -3.2138478 -1.9852031 -1.9852031 -1.9848245 -1.9848245 -1.9823890 -1.9823890 -1.9797198 -1.9797198 -1.9789027 -1.9789027 -1.9788717 -1.9788717 -1.9768909 -1.9768909 -1.9755744 -1.9755744 -1.9744525 -1.9744525 -1.9728550 -1.9728550 -0.1728986 -0.1728986 0.0010354 0.0010354 0.2091612 0.2091612 0.3112405 0.3112405 0.4336308 0.4336308 0.4393308 0.4393308 0.4570633 0.4570633 0.5535720 0.5535720 0.5985776 0.5985776 0.6662588 0.6662588 0.7621730 0.7621730 0.8014574 0.8014574 0.8840253 0.8840253 1.0116071 1.0116071 1.3091203 1.3091203 1.3726543 1.3726543 1.4440170 1.4440170 1.5335223 1.5335223 1.5783490 1.5783490 1.7865996 1.7865996 1.8181420 1.8181420 1.9124892 1.9124892 1.9843775 1.9843775 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10206.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.411 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.04842 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488864 -3.2488864 -3.2392532 -3.2392532 -3.2138478 -3.2138478 -1.9852030 -1.9852030 -1.9848246 -1.9848246 -1.9823891 -1.9823891 -1.9797198 -1.9797198 -1.9789029 -1.9789029 -1.9788717 -1.9788717 -1.9768908 -1.9768908 -1.9755742 -1.9755742 -1.9744524 -1.9744524 -1.9728551 -1.9728551 -0.1728838 -0.1728838 0.0010071 0.0010071 0.2091123 0.2091123 0.3113084 0.3113084 0.4336258 0.4336258 0.4392401 0.4392401 0.4572135 0.4572135 0.5535443 0.5535443 0.5985486 0.5985486 0.6662592 0.6662592 0.7620743 0.7620743 0.8015410 0.8015410 0.8840944 0.8840944 1.0117377 1.0117377 1.3085215 1.3085215 1.3724878 1.3724878 1.4444376 1.4444376 1.5334815 1.5334815 1.5783970 1.5783970 1.7865265 1.7865265 1.8182311 1.8182311 1.9128809 1.9128809 1.9838982 1.9838982 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.04955 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488864 -3.2488864 -3.2392532 -3.2392532 -3.2138478 -3.2138478 -1.9852029 -1.9852029 -1.9848247 -1.9848247 -1.9823892 -1.9823892 -1.9797198 -1.9797198 -1.9789032 -1.9789032 -1.9788716 -1.9788716 -1.9768908 -1.9768908 -1.9755741 -1.9755741 -1.9744524 -1.9744524 -1.9728552 -1.9728552 -0.1728686 -0.1728686 0.0009781 0.0009781 0.2090623 0.2090623 0.3113777 0.3113777 0.4336205 0.4336205 0.4391490 0.4391490 0.4573656 0.4573656 0.5535159 0.5535159 0.5985189 0.5985189 0.6662597 0.6662597 0.7619739 0.7619739 0.8016260 0.8016260 0.8841654 0.8841654 1.0118714 1.0118714 1.3079150 1.3079150 1.3723148 1.3723148 1.4448630 1.4448630 1.5334409 1.5334409 1.5784465 1.5784465 1.7864504 1.7864504 1.8183255 1.8183255 1.9132785 1.9132785 1.9834181 1.9834181 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10206.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.411 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.05068 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488864 -3.2488864 -3.2392532 -3.2392532 -3.2138478 -3.2138478 -1.9852029 -1.9852029 -1.9848248 -1.9848248 -1.9823892 -1.9823892 -1.9797197 -1.9797197 -1.9789034 -1.9789034 -1.9788716 -1.9788716 -1.9768907 -1.9768907 -1.9755740 -1.9755740 -1.9744523 -1.9744523 -1.9728554 -1.9728554 -0.1728531 -0.1728531 0.0009485 0.0009485 0.2090113 0.2090113 0.3114485 0.3114485 0.4336148 0.4336148 0.4390577 0.4390577 0.4575197 0.4575197 0.5534870 0.5534870 0.5984885 0.5984885 0.6662602 0.6662602 0.7618717 0.7618717 0.8017123 0.8017123 0.8842380 0.8842380 1.0120081 1.0120081 1.3073011 1.3073011 1.3721354 1.3721354 1.4452929 1.4452929 1.5334008 1.5334008 1.5784975 1.5784975 1.7863714 1.7863714 1.8184252 1.8184252 1.9136819 1.9136819 1.9829374 1.9829374 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.05180 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488864 -3.2488864 -3.2392532 -3.2392532 -3.2138478 -3.2138478 -1.9852028 -1.9852028 -1.9848249 -1.9848249 -1.9823893 -1.9823893 -1.9797197 -1.9797197 -1.9789036 -1.9789036 -1.9788715 -1.9788715 -1.9768907 -1.9768907 -1.9755738 -1.9755738 -1.9744523 -1.9744523 -1.9728555 -1.9728555 -0.1728372 -0.1728372 0.0009183 0.0009183 0.2089593 0.2089593 0.3115207 0.3115207 0.4336087 0.4336087 0.4389660 0.4389660 0.4576756 0.4576756 0.5534575 0.5534575 0.5984575 0.5984575 0.6662607 0.6662607 0.7617677 0.7617677 0.8017999 0.8017999 0.8843124 0.8843124 1.0121478 1.0121478 1.3066801 1.3066801 1.3719494 1.3719494 1.4457269 1.4457269 1.5333611 1.5333611 1.5785500 1.5785500 1.7862893 1.7862893 1.8185304 1.8185304 1.9140908 1.9140908 1.9824565 1.9824565 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10206.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.05293 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488864 -3.2488864 -3.2392532 -3.2392532 -3.2138478 -3.2138478 -1.9852027 -1.9852027 -1.9848250 -1.9848250 -1.9823893 -1.9823893 -1.9797197 -1.9797197 -1.9789038 -1.9789038 -1.9788714 -1.9788714 -1.9768906 -1.9768906 -1.9755736 -1.9755736 -1.9744523 -1.9744523 -1.9728556 -1.9728556 -0.1728210 -0.1728210 0.0008874 0.0008874 0.2089063 0.2089063 0.3115944 0.3115944 0.4336021 0.4336021 0.4388742 0.4388742 0.4578334 0.4578334 0.5534274 0.5534274 0.5984259 0.5984259 0.6662612 0.6662612 0.7616621 0.7616621 0.8018886 0.8018886 0.8843885 0.8843885 1.0122904 1.0122904 1.3060523 1.3060523 1.3717570 1.3717570 1.4461647 1.4461647 1.5333219 1.5333219 1.5786040 1.5786040 1.7862041 1.7862041 1.8186411 1.8186411 1.9145051 1.9145051 1.9819755 1.9819755 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7654.551 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3402.022 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.05405 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488864 -3.2488864 -3.2392532 -3.2392532 -3.2138478 -3.2138478 -1.9852026 -1.9852026 -1.9848251 -1.9848251 -1.9823894 -1.9823894 -1.9797197 -1.9797197 -1.9789040 -1.9789040 -1.9788714 -1.9788714 -1.9768906 -1.9768906 -1.9755735 -1.9755735 -1.9744522 -1.9744522 -1.9728557 -1.9728557 -0.1728044 -0.1728044 0.0008559 0.0008559 0.2088523 0.2088523 0.3116695 0.3116695 0.4335951 0.4335951 0.4387823 0.4387823 0.4579931 0.4579931 0.5533967 0.5533967 0.5983936 0.5983936 0.6662618 0.6662618 0.7615547 0.7615547 0.8019786 0.8019786 0.8844664 0.8844664 1.0124361 1.0124361 1.3054177 1.3054177 1.3715580 1.3715580 1.4466061 1.4466061 1.5332834 1.5332834 1.5786596 1.5786596 1.7861160 1.7861160 1.8187574 1.8187574 1.9149245 1.9149245 1.9814947 1.9814947 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10206.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.411 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.05518 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488864 -3.2488864 -3.2392532 -3.2392532 -3.2138478 -3.2138478 -1.9852025 -1.9852025 -1.9848253 -1.9848253 -1.9823894 -1.9823894 -1.9797196 -1.9797196 -1.9789043 -1.9789043 -1.9788713 -1.9788713 -1.9768906 -1.9768906 -1.9755733 -1.9755733 -1.9744522 -1.9744522 -1.9728558 -1.9728558 -0.1727875 -0.1727875 0.0008237 0.0008237 0.2087973 0.2087973 0.3117461 0.3117461 0.4335876 0.4335876 0.4386904 0.4386904 0.4581545 0.4581545 0.5533654 0.5533654 0.5983606 0.5983606 0.6662623 0.6662623 0.7614457 0.7614457 0.8020698 0.8020698 0.8845460 0.8845460 1.0125848 1.0125848 1.3047767 1.3047767 1.3713525 1.3713525 1.4470505 1.4470505 1.5332458 1.5332458 1.5787168 1.5787168 1.7860248 1.7860248 1.8188794 1.8188794 1.9153487 1.9153487 1.9810143 1.9810143 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.05631 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488864 -3.2488864 -3.2392532 -3.2392532 -3.2138478 -3.2138478 -1.9852025 -1.9852025 -1.9848254 -1.9848254 -1.9823895 -1.9823895 -1.9797196 -1.9797196 -1.9789045 -1.9789045 -1.9788713 -1.9788713 -1.9768905 -1.9768905 -1.9755732 -1.9755732 -1.9744521 -1.9744521 -1.9728560 -1.9728560 -0.1727703 -0.1727703 0.0007909 0.0007909 0.2087413 0.2087413 0.3118241 0.3118241 0.4335795 0.4335795 0.4385985 0.4385985 0.4583177 0.4583177 0.5533335 0.5533335 0.5983270 0.5983270 0.6662629 0.6662629 0.7613350 0.7613350 0.8021620 0.8021620 0.8846274 0.8846274 1.0127364 1.0127364 1.3041295 1.3041295 1.3711404 1.3711404 1.4474978 1.4474978 1.5332091 1.5332091 1.5787757 1.5787757 1.7859306 1.7859306 1.8190072 1.8190072 1.9157776 1.9157776 1.9805346 1.9805346 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.411 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.05743 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488864 -3.2488864 -3.2392532 -3.2392532 -3.2138478 -3.2138478 -1.9852024 -1.9852024 -1.9848255 -1.9848255 -1.9823895 -1.9823895 -1.9797196 -1.9797196 -1.9789047 -1.9789047 -1.9788712 -1.9788712 -1.9768905 -1.9768905 -1.9755730 -1.9755730 -1.9744521 -1.9744521 -1.9728561 -1.9728561 -0.1727527 -0.1727527 0.0007574 0.0007574 0.2086843 0.2086843 0.3119035 0.3119035 0.4335708 0.4335708 0.4385067 0.4385067 0.4584826 0.4584826 0.5533011 0.5533011 0.5982928 0.5982928 0.6662634 0.6662634 0.7612228 0.7612228 0.8022554 0.8022554 0.8847106 0.8847106 1.0128910 1.0128910 1.3034763 1.3034763 1.3709218 1.3709218 1.4479475 1.4479475 1.5331734 1.5331734 1.5788362 1.5788362 1.7858334 1.7858334 1.8191407 1.8191407 1.9162110 1.9162110 1.9800556 1.9800556 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10206.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5103.034 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.100 4082.427 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.411 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.05856 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488864 -3.2488864 -3.2392532 -3.2392532 -3.2138478 -3.2138478 -1.9852023 -1.9852023 -1.9848256 -1.9848256 -1.9823896 -1.9823896 -1.9797195 -1.9797195 -1.9789050 -1.9789050 -1.9788711 -1.9788711 -1.9768904 -1.9768904 -1.9755728 -1.9755728 -1.9744520 -1.9744520 -1.9728562 -1.9728562 -0.1727348 -0.1727348 0.0007233 0.0007233 0.2086264 0.2086264 0.3119843 0.3119843 0.4335615 0.4335615 0.4384150 0.4384150 0.4586492 0.4586492 0.5532680 0.5532680 0.5982579 0.5982579 0.6662640 0.6662640 0.7611089 0.7611089 0.8023498 0.8023498 0.8847956 0.8847956 1.0130485 1.0130485 1.3028172 1.3028172 1.3706968 1.3706968 1.4483993 1.4483993 1.5331389 1.5331389 1.5788983 1.5788983 1.7857332 1.7857332 1.8192802 1.8192802 1.9166486 1.9166486 1.9795778 1.9795778 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7654.551 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3402.022 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.05968 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488864 -3.2488864 -3.2392532 -3.2392532 -3.2138478 -3.2138478 -1.9852022 -1.9852022 -1.9848257 -1.9848257 -1.9823897 -1.9823897 -1.9797195 -1.9797195 -1.9789052 -1.9789052 -1.9788711 -1.9788711 -1.9768904 -1.9768904 -1.9755727 -1.9755727 -1.9744519 -1.9744519 -1.9728564 -1.9728564 -0.1727166 -0.1727166 0.0006886 0.0006886 0.2085675 0.2085675 0.3120665 0.3120665 0.4335516 0.4335516 0.4383235 0.4383235 0.4588175 0.4588175 0.5532344 0.5532344 0.5982224 0.5982224 0.6662646 0.6662646 0.7609936 0.7609936 0.8024453 0.8024453 0.8848823 0.8848823 1.0132091 1.0132091 1.3021526 1.3021526 1.3704652 1.3704652 1.4488530 1.4488530 1.5331057 1.5331057 1.5789622 1.5789622 1.7856301 1.7856301 1.8194255 1.8194255 1.9170901 1.9170901 1.9791012 1.9791012 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7654.551 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3402.022 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.06081 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488864 -3.2488864 -3.2392532 -3.2392532 -3.2138478 -3.2138478 -1.9852021 -1.9852021 -1.9848258 -1.9848258 -1.9823897 -1.9823897 -1.9797195 -1.9797195 -1.9789054 -1.9789054 -1.9788710 -1.9788710 -1.9768903 -1.9768903 -1.9755725 -1.9755725 -1.9744519 -1.9744519 -1.9728565 -1.9728565 -0.1726980 -0.1726980 0.0006532 0.0006532 0.2085077 0.2085077 0.3121501 0.3121501 0.4335409 0.4335409 0.4382324 0.4382324 0.4589874 0.4589874 0.5532002 0.5532002 0.5981862 0.5981862 0.6662652 0.6662652 0.7608766 0.7608766 0.8025417 0.8025417 0.8849709 0.8849709 1.0133725 1.0133725 1.3014826 1.3014826 1.3702271 1.3702271 1.4493080 1.4493080 1.5330740 1.5330740 1.5790277 1.5790277 1.7855241 1.7855241 1.8195768 1.8195768 1.9175353 1.9175353 1.9786262 1.9786262 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.06194 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488864 -3.2488864 -3.2392532 -3.2392532 -3.2138478 -3.2138478 -1.9852020 -1.9852020 -1.9848259 -1.9848259 -1.9823898 -1.9823898 -1.9797194 -1.9797194 -1.9789057 -1.9789057 -1.9788710 -1.9788710 -1.9768903 -1.9768903 -1.9755723 -1.9755723 -1.9744518 -1.9744518 -1.9728566 -1.9728566 -0.1726790 -0.1726790 0.0006172 0.0006172 0.2084469 0.2084469 0.3122351 0.3122351 0.4335296 0.4335296 0.4381416 0.4381416 0.4591589 0.4591589 0.5531654 0.5531654 0.5981494 0.5981494 0.6662659 0.6662659 0.7607582 0.7607582 0.8026391 0.8026391 0.8850612 0.8850612 1.0135390 1.0135390 1.3008074 1.3008074 1.3699826 1.3699826 1.4497641 1.4497641 1.5330439 1.5330439 1.5790951 1.5790951 1.7854153 1.7854153 1.8197341 1.8197341 1.9179839 1.9179839 1.9781529 1.9781529 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7654.551 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.411 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.06306 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488864 -3.2488864 -3.2392532 -3.2392532 -3.2138478 -3.2138478 -1.9852019 -1.9852019 -1.9848260 -1.9848260 -1.9823898 -1.9823898 -1.9797194 -1.9797194 -1.9789059 -1.9789059 -1.9788709 -1.9788709 -1.9768902 -1.9768902 -1.9755721 -1.9755721 -1.9744518 -1.9744518 -1.9728568 -1.9728568 -0.1726598 -0.1726598 0.0005805 0.0005805 0.2083852 0.2083852 0.3123214 0.3123214 0.4335174 0.4335174 0.4380512 0.4380512 0.4593319 0.4593319 0.5531301 0.5531301 0.5981120 0.5981120 0.6662665 0.6662665 0.7606384 0.7606384 0.8027375 0.8027375 0.8851533 0.8851533 1.0137084 1.0137084 1.3001271 1.3001271 1.3697317 1.3697317 1.4502209 1.4502209 1.5330155 1.5330155 1.5791641 1.5791641 1.7853037 1.7853037 1.8198974 1.8198974 1.9184357 1.9184357 1.9776816 1.9776816 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.06419 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488864 -3.2488864 -3.2392532 -3.2392532 -3.2138478 -3.2138478 -1.9852018 -1.9852018 -1.9848261 -1.9848261 -1.9823899 -1.9823899 -1.9797194 -1.9797194 -1.9789061 -1.9789061 -1.9788708 -1.9788708 -1.9768902 -1.9768902 -1.9755719 -1.9755719 -1.9744517 -1.9744517 -1.9728569 -1.9728569 -0.1726402 -0.1726402 0.0005432 0.0005432 0.2083226 0.2083226 0.3124091 0.3124091 0.4335043 0.4335043 0.4379614 0.4379614 0.4595066 0.4595066 0.5530942 0.5530942 0.5980739 0.5980739 0.6662672 0.6662672 0.7605170 0.7605170 0.8028367 0.8028367 0.8852473 0.8852473 1.0138807 1.0138807 1.2994420 1.2994420 1.3694744 1.3694744 1.4506780 1.4506780 1.5329890 1.5329890 1.5792350 1.5792350 1.7851893 1.7851893 1.8200666 1.8200666 1.9188905 1.9188905 1.9772125 1.9772125 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10206.067 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.411 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.06532 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488864 -3.2488864 -3.2392532 -3.2392532 -3.2138478 -3.2138478 -1.9852017 -1.9852017 -1.9848263 -1.9848263 -1.9823899 -1.9823899 -1.9797193 -1.9797193 -1.9789064 -1.9789064 -1.9788708 -1.9788708 -1.9768901 -1.9768901 -1.9755717 -1.9755717 -1.9744516 -1.9744516 -1.9728570 -1.9728570 -0.1726202 -0.1726202 0.0005053 0.0005053 0.2082591 0.2082591 0.3124981 0.3124981 0.4334904 0.4334904 0.4378721 0.4378721 0.4596827 0.4596827 0.5530578 0.5530578 0.5980352 0.5980352 0.6662679 0.6662679 0.7603943 0.7603943 0.8029367 0.8029367 0.8853431 0.8853431 1.0140559 1.0140559 1.2987522 1.2987522 1.3692107 1.3692107 1.4511351 1.4511351 1.5329646 1.5329646 1.5793077 1.5793077 1.7850722 1.7850722 1.8202419 1.8202419 1.9193478 1.9193478 1.9767459 1.9767459 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7654.551 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.411 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.06644 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488864 -3.2488864 -3.2392532 -3.2392532 -3.2138478 -3.2138478 -1.9852016 -1.9852016 -1.9848264 -1.9848264 -1.9823900 -1.9823900 -1.9797193 -1.9797193 -1.9789066 -1.9789066 -1.9788707 -1.9788707 -1.9768900 -1.9768900 -1.9755715 -1.9755715 -1.9744516 -1.9744516 -1.9728572 -1.9728572 -0.1726000 -0.1726000 0.0004667 0.0004667 0.2081946 0.2081946 0.3125885 0.3125885 0.4334755 0.4334755 0.4377835 0.4377835 0.4598604 0.4598604 0.5530208 0.5530208 0.5979959 0.5979959 0.6662685 0.6662685 0.7602701 0.7602701 0.8030376 0.8030376 0.8854407 0.8854407 1.0142341 1.0142341 1.2980579 1.2980579 1.3689407 1.3689407 1.4515919 1.4515919 1.5329424 1.5329424 1.5793823 1.5793823 1.7849525 1.7849525 1.8204232 1.8204232 1.9198074 1.9198074 1.9762821 1.9762821 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.06757 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488864 -3.2488864 -3.2392532 -3.2392532 -3.2138478 -3.2138478 -1.9852015 -1.9852015 -1.9848265 -1.9848265 -1.9823900 -1.9823900 -1.9797192 -1.9797192 -1.9789069 -1.9789069 -1.9788706 -1.9788706 -1.9768900 -1.9768900 -1.9755713 -1.9755713 -1.9744515 -1.9744515 -1.9728573 -1.9728573 -0.1725794 -0.1725794 0.0004275 0.0004275 0.2081293 0.2081293 0.3126803 0.3126803 0.4334596 0.4334596 0.4376956 0.4376956 0.4600395 0.4600395 0.5529832 0.5529832 0.5979559 0.5979559 0.6662693 0.6662693 0.7601446 0.7601446 0.8031393 0.8031393 0.8855402 0.8855402 1.0144153 1.0144153 1.2973592 1.2973592 1.3686644 1.3686644 1.4520479 1.4520479 1.5329226 1.5329226 1.5794587 1.5794587 1.7848302 1.7848302 1.8206104 1.8206104 1.9202691 1.9202691 1.9758213 1.9758213 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7654.551 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.411 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.06869 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488864 -3.2488864 -3.2392532 -3.2392532 -3.2138478 -3.2138478 -1.9852013 -1.9852013 -1.9848266 -1.9848266 -1.9823901 -1.9823901 -1.9797192 -1.9797192 -1.9789071 -1.9789071 -1.9788706 -1.9788706 -1.9768899 -1.9768899 -1.9755711 -1.9755711 -1.9744514 -1.9744514 -1.9728575 -1.9728575 -0.1725584 -0.1725584 0.0003877 0.0003877 0.2080631 0.2080631 0.3127733 0.3127733 0.4334427 0.4334427 0.4376086 0.4376086 0.4602201 0.4602201 0.5529451 0.5529451 0.5979154 0.5979154 0.6662700 0.6662700 0.7600177 0.7600177 0.8032417 0.8032417 0.8856415 0.8856415 1.0145993 1.0145993 1.2966564 1.2966564 1.3683819 1.3683819 1.4525028 1.4525028 1.5329054 1.5329054 1.5795370 1.5795370 1.7847054 1.7847054 1.8208037 1.8208037 1.9207325 1.9207325 1.9753637 1.9753637 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.06982 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488864 -3.2488864 -3.2392532 -3.2392532 -3.2138478 -3.2138478 -1.9852012 -1.9852012 -1.9848267 -1.9848267 -1.9823901 -1.9823901 -1.9797192 -1.9797192 -1.9789073 -1.9789073 -1.9788705 -1.9788705 -1.9768899 -1.9768899 -1.9755709 -1.9755709 -1.9744513 -1.9744513 -1.9728576 -1.9728576 -0.1725371 -0.1725371 0.0003472 0.0003472 0.2079960 0.2079960 0.3128677 0.3128677 0.4334246 0.4334246 0.4375224 0.4375224 0.4604021 0.4604021 0.5529065 0.5529065 0.5978742 0.5978742 0.6662707 0.6662707 0.7598895 0.7598895 0.8033449 0.8033449 0.8857446 0.8857446 1.0147862 1.0147862 1.2959496 1.2959496 1.3680932 1.3680932 1.4529563 1.4529563 1.5328909 1.5328909 1.5796172 1.5796172 1.7845782 1.7845782 1.8210029 1.8210029 1.9211972 1.9211972 1.9749097 1.9749097 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 674 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 674 4 allocate phsc 0.0 MB dimensions 674 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5103.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6123.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3711.297 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.07095 0.50000 MATRIX SIZE 674 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249259 -5.7249259 -3.2488864 -3.2488864 -3.2392532 -3.2392532 -3.2138478 -3.2138478 -1.9852011 -1.9852011 -1.9848269 -1.9848269 -1.9823902 -1.9823902 -1.9797191 -1.9797191 -1.9789076 -1.9789076 -1.9788704 -1.9788704 -1.9768898 -1.9768898 -1.9755707 -1.9755707 -1.9744513 -1.9744513 -1.9728578 -1.9728578 -0.1725155 -0.1725155 0.0003062 0.0003062 0.2079280 0.2079280 0.3129633 0.3129633 0.4334052 0.4334052 0.4374372 0.4374372 0.4605856 0.4605856 0.5528673 0.5528673 0.5978324 0.5978324 0.6662715 0.6662715 0.7597600 0.7597600 0.8034488 0.8034488 0.8858496 0.8858496 1.0149761 1.0149761 1.2952388 1.2952388 1.3677983 1.3677983 1.4534079 1.4534079 1.5328793 1.5328793 1.5796995 1.5796995 1.7844487 1.7844487 1.8212081 1.8212081 1.9216629 1.9216629 1.9744595 1.9744595 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7791.644 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.07207 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488874 -3.2488874 -3.2392534 -3.2392534 -3.2138485 -3.2138485 -1.9852098 -1.9852098 -1.9848420 -1.9848420 -1.9824010 -1.9824010 -1.9797340 -1.9797340 -1.9789334 -1.9789334 -1.9788889 -1.9788889 -1.9768919 -1.9768919 -1.9755772 -1.9755772 -1.9744547 -1.9744547 -1.9728628 -1.9728628 -0.1724937 -0.1724937 0.0002644 0.0002644 0.2078586 0.2078586 0.3130587 0.3130587 0.4333825 0.4333825 0.4373519 0.4373519 0.4607677 0.4607677 0.5528199 0.5528199 0.5977890 0.5977890 0.6662705 0.6662705 0.7596266 0.7596266 0.8035516 0.8035516 0.8859545 0.8859545 1.0151688 1.0151688 1.2945220 1.2945220 1.3674952 1.3674952 1.4538553 1.4538553 1.5328701 1.5328701 1.5797811 1.5797811 1.7843109 1.7843109 1.8214163 1.8214163 1.9221288 1.9221288 1.9740045 1.9740045 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.010 850.415 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.07320 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488874 -3.2488874 -3.2392534 -3.2392534 -3.2138485 -3.2138485 -1.9852097 -1.9852097 -1.9848422 -1.9848422 -1.9824011 -1.9824011 -1.9797339 -1.9797339 -1.9789336 -1.9789336 -1.9788889 -1.9788889 -1.9768918 -1.9768918 -1.9755770 -1.9755770 -1.9744546 -1.9744546 -1.9728630 -1.9728630 -0.1724714 -0.1724714 0.0002221 0.0002221 0.2077889 0.2077889 0.3131570 0.3131570 0.4333606 0.4333606 0.4372689 0.4372689 0.4609539 0.4609539 0.5527796 0.5527796 0.5977459 0.5977459 0.6662713 0.6662713 0.7594945 0.7594945 0.8036568 0.8036568 0.8860632 0.8860632 1.0153644 1.0153644 1.2938040 1.2938040 1.3671881 1.3671881 1.4543021 1.4543021 1.5328649 1.5328649 1.5798673 1.5798673 1.7841770 1.7841770 1.8216333 1.8216333 1.9225955 1.9225955 1.9735630 1.9735630 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.010 850.415 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.07432 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488874 -3.2488874 -3.2392534 -3.2392534 -3.2138485 -3.2138485 -1.9852096 -1.9852096 -1.9848423 -1.9848423 -1.9824011 -1.9824011 -1.9797339 -1.9797339 -1.9789338 -1.9789338 -1.9788889 -1.9788889 -1.9768918 -1.9768918 -1.9755768 -1.9755768 -1.9744545 -1.9744545 -1.9728631 -1.9728631 -0.1724488 -0.1724488 0.0001791 0.0001791 0.2077184 0.2077184 0.3132565 0.3132565 0.4333372 0.4333372 0.4371872 0.4371872 0.4611416 0.4611416 0.5527389 0.5527389 0.5977023 0.5977023 0.6662721 0.6662721 0.7593612 0.7593612 0.8037625 0.8037625 0.8861739 0.8861739 1.0155629 1.0155629 1.2930824 1.2930824 1.3668750 1.3668750 1.4547459 1.4547459 1.5328631 1.5328631 1.5799556 1.5799556 1.7840409 1.7840409 1.8218561 1.8218561 1.9230621 1.9230621 1.9731264 1.9731264 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5194.429 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.07545 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488874 -3.2488874 -3.2392534 -3.2392534 -3.2138485 -3.2138485 -1.9852095 -1.9852095 -1.9848425 -1.9848425 -1.9824012 -1.9824012 -1.9797339 -1.9797339 -1.9789340 -1.9789340 -1.9788889 -1.9788889 -1.9768917 -1.9768917 -1.9755766 -1.9755766 -1.9744544 -1.9744544 -1.9728633 -1.9728633 -0.1724259 -0.1724259 0.0001355 0.0001355 0.2076471 0.2076471 0.3133572 0.3133572 0.4333123 0.4333123 0.4371068 0.4371068 0.4613306 0.4613306 0.5526976 0.5526976 0.5976581 0.5976581 0.6662730 0.6662730 0.7592267 0.7592267 0.8038688 0.8038688 0.8862864 0.8862864 1.0157643 1.0157643 1.2923576 1.2923576 1.3665560 1.3665560 1.4551865 1.4551865 1.5328650 1.5328650 1.5800459 1.5800459 1.7839028 1.7839028 1.8220847 1.8220847 1.9235282 1.9235282 1.9726950 1.9726950 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7791.644 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.07658 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488874 -3.2488874 -3.2392534 -3.2392534 -3.2138485 -3.2138485 -1.9852094 -1.9852094 -1.9848427 -1.9848427 -1.9824012 -1.9824012 -1.9797339 -1.9797339 -1.9789343 -1.9789343 -1.9788889 -1.9788889 -1.9768917 -1.9768917 -1.9755764 -1.9755764 -1.9744543 -1.9744543 -1.9728634 -1.9728634 -0.1724026 -0.1724026 0.0000914 0.0000914 0.2075750 0.2075750 0.3134593 0.3134593 0.4332858 0.4332858 0.4370278 0.4370278 0.4615209 0.4615209 0.5526558 0.5526558 0.5976132 0.5976132 0.6662738 0.6662738 0.7590910 0.7590910 0.8039757 0.8039757 0.8864008 0.8864008 1.0159686 1.0159686 1.2916295 1.2916295 1.3662310 1.3662310 1.4556233 1.4556233 1.5328708 1.5328708 1.5801384 1.5801384 1.7837629 1.7837629 1.8223190 1.8223190 1.9239934 1.9239934 1.9722691 1.9722691 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.010 850.415 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.07770 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488874 -3.2488874 -3.2392534 -3.2392534 -3.2138485 -3.2138485 -1.9852093 -1.9852093 -1.9848429 -1.9848429 -1.9824013 -1.9824013 -1.9797339 -1.9797339 -1.9789345 -1.9789345 -1.9788889 -1.9788889 -1.9768916 -1.9768916 -1.9755762 -1.9755762 -1.9744542 -1.9744542 -1.9728636 -1.9728636 -0.1723790 -0.1723790 0.0000466 0.0000466 0.2075021 0.2075021 0.3135625 0.3135625 0.4332577 0.4332577 0.4369503 0.4369503 0.4617126 0.4617126 0.5526135 0.5526135 0.5975677 0.5975677 0.6662747 0.6662747 0.7589542 0.7589542 0.8040830 0.8040830 0.8865171 0.8865171 1.0161758 1.0161758 1.2908984 1.2908984 1.3659001 1.3659001 1.4560561 1.4560561 1.5328805 1.5328805 1.5802330 1.5802330 1.7836211 1.7836211 1.8225591 1.8225591 1.9244571 1.9244571 1.9718492 1.9718492 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.010 850.415 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.07883 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488874 -3.2488874 -3.2392534 -3.2392534 -3.2138485 -3.2138485 -1.9852091 -1.9852091 -1.9848431 -1.9848431 -1.9824013 -1.9824013 -1.9797339 -1.9797339 -1.9789347 -1.9789347 -1.9788889 -1.9788889 -1.9768916 -1.9768916 -1.9755759 -1.9755759 -1.9744541 -1.9744541 -1.9728638 -1.9728638 -0.1723551 -0.1723551 0.0000011 0.0000011 0.2074283 0.2074283 0.3136670 0.3136670 0.4332278 0.4332278 0.4368744 0.4368744 0.4619056 0.4619056 0.5525707 0.5525707 0.5975217 0.5975217 0.6662756 0.6662756 0.7588161 0.7588161 0.8041909 0.8041909 0.8866353 0.8866353 1.0163858 1.0163858 1.2901643 1.2901643 1.3655634 1.3655634 1.4564844 1.4564844 1.5328946 1.5328946 1.5803298 1.5803298 1.7834777 1.7834777 1.8228047 1.8228047 1.9249190 1.9249190 1.9714357 1.9714357 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.010 850.415 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.07995 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488874 -3.2488874 -3.2392534 -3.2392534 -3.2138485 -3.2138485 -1.9852090 -1.9852090 -1.9848433 -1.9848433 -1.9824014 -1.9824014 -1.9797339 -1.9797339 -1.9789349 -1.9789349 -1.9788889 -1.9788889 -1.9768915 -1.9768915 -1.9755757 -1.9755757 -1.9744540 -1.9744540 -1.9728639 -1.9728639 -0.1723309 -0.1723309 -0.0000449 -0.0000449 0.2073538 0.2073538 0.3137728 0.3137728 0.4331961 0.4331961 0.4368002 0.4368002 0.4620999 0.4620999 0.5525274 0.5525274 0.5974750 0.5974750 0.6662765 0.6662765 0.7586770 0.7586770 0.8042991 0.8042991 0.8867555 0.8867555 1.0165987 1.0165987 1.2894274 1.2894274 1.3652210 1.3652210 1.4569079 1.4569079 1.5329131 1.5329131 1.5804287 1.5804287 1.7833326 1.7833326 1.8230559 1.8230559 1.9253785 1.9253785 1.9710290 1.9710290 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.010 850.415 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.08108 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488874 -3.2488874 -3.2392534 -3.2392534 -3.2138485 -3.2138485 -1.9852089 -1.9852089 -1.9848435 -1.9848435 -1.9824014 -1.9824014 -1.9797339 -1.9797339 -1.9789351 -1.9789351 -1.9788889 -1.9788889 -1.9768914 -1.9768914 -1.9755755 -1.9755755 -1.9744539 -1.9744539 -1.9728641 -1.9728641 -0.1723063 -0.1723063 -0.0000915 -0.0000915 0.2072785 0.2072785 0.3138797 0.3138797 0.4331625 0.4331625 0.4367277 0.4367277 0.4622954 0.4622954 0.5524836 0.5524836 0.5974278 0.5974278 0.6662774 0.6662774 0.7585368 0.7585368 0.8044078 0.8044078 0.8868776 0.8868776 1.0168144 1.0168144 1.2886878 1.2886878 1.3648728 1.3648728 1.4573263 1.4573263 1.5329362 1.5329362 1.5805300 1.5805300 1.7831860 1.7831860 1.8233126 1.8233126 1.9258351 1.9258351 1.9706297 1.9706297 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7791.644 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.08221 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488874 -3.2488874 -3.2392534 -3.2392534 -3.2138485 -3.2138485 -1.9852088 -1.9852088 -1.9848437 -1.9848437 -1.9824014 -1.9824014 -1.9797339 -1.9797339 -1.9789354 -1.9789354 -1.9788889 -1.9788889 -1.9768914 -1.9768914 -1.9755753 -1.9755753 -1.9744538 -1.9744538 -1.9728643 -1.9728643 -0.1722814 -0.1722814 -0.0001388 -0.0001388 0.2072025 0.2072025 0.3139878 0.3139878 0.4331270 0.4331270 0.4366571 0.4366571 0.4624923 0.4624923 0.5524393 0.5524393 0.5973800 0.5973800 0.6662783 0.6662783 0.7583954 0.7583954 0.8045169 0.8045169 0.8870016 0.8870016 1.0170330 1.0170330 1.2879456 1.2879456 1.3645190 1.3645190 1.4577390 1.4577390 1.5329642 1.5329642 1.5806335 1.5806335 1.7830379 1.7830379 1.8235748 1.8235748 1.9262882 1.9262882 1.9702381 1.9702381 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.010 850.415 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.08333 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488874 -3.2488874 -3.2392534 -3.2392534 -3.2138485 -3.2138485 -1.9852087 -1.9852087 -1.9848438 -1.9848438 -1.9824015 -1.9824015 -1.9797338 -1.9797338 -1.9789356 -1.9789356 -1.9788888 -1.9788888 -1.9768913 -1.9768913 -1.9755750 -1.9755750 -1.9744537 -1.9744537 -1.9728645 -1.9728645 -0.1722562 -0.1722562 -0.0001867 -0.0001867 0.2071257 0.2071257 0.3140972 0.3140972 0.4330894 0.4330894 0.4365885 0.4365885 0.4626904 0.4626904 0.5523945 0.5523945 0.5973316 0.5973316 0.6662793 0.6662793 0.7582530 0.7582530 0.8046264 0.8046264 0.8871275 0.8871275 1.0172544 1.0172544 1.2872009 1.2872009 1.3641596 1.3641596 1.4581459 1.4581459 1.5329973 1.5329973 1.5807393 1.5807393 1.7828886 1.7828886 1.8238423 1.8238423 1.9267373 1.9267373 1.9698549 1.9698549 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7791.644 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.010 850.415 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.08446 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488874 -3.2488874 -3.2392534 -3.2392534 -3.2138485 -3.2138485 -1.9852086 -1.9852086 -1.9848440 -1.9848440 -1.9824015 -1.9824015 -1.9797338 -1.9797338 -1.9789358 -1.9789358 -1.9788888 -1.9788888 -1.9768913 -1.9768913 -1.9755748 -1.9755748 -1.9744536 -1.9744536 -1.9728646 -1.9728646 -0.1722307 -0.1722307 -0.0002351 -0.0002351 0.2070481 0.2070481 0.3142077 0.3142077 0.4330498 0.4330498 0.4365218 0.4365218 0.4628897 0.4628897 0.5523492 0.5523492 0.5972826 0.5972826 0.6662802 0.6662802 0.7581096 0.7581096 0.8047362 0.8047362 0.8872554 0.8872554 1.0174786 1.0174786 1.2864538 1.2864538 1.3637946 1.3637946 1.4585464 1.4585464 1.5330356 1.5330356 1.5808475 1.5808475 1.7827380 1.7827380 1.8241150 1.8241150 1.9271818 1.9271818 1.9694806 1.9694806 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.010 850.415 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.08559 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488874 -3.2488874 -3.2392534 -3.2392534 -3.2138485 -3.2138485 -1.9852085 -1.9852085 -1.9848442 -1.9848442 -1.9824016 -1.9824016 -1.9797338 -1.9797338 -1.9789360 -1.9789360 -1.9788888 -1.9788888 -1.9768912 -1.9768912 -1.9755746 -1.9755746 -1.9744535 -1.9744535 -1.9728648 -1.9728648 -0.1722048 -0.1722048 -0.0002842 -0.0002842 0.2069698 0.2069698 0.3143194 0.3143194 0.4330080 0.4330080 0.4364571 0.4364571 0.4630903 0.4630903 0.5523034 0.5523034 0.5972330 0.5972330 0.6662812 0.6662812 0.7579651 0.7579651 0.8048463 0.8048463 0.8873853 0.8873853 1.0177057 1.0177057 1.2857045 1.2857045 1.3634242 1.3634242 1.4589403 1.4589403 1.5330794 1.5330794 1.5809581 1.5809581 1.7825864 1.7825864 1.8243930 1.8243930 1.9276210 1.9276210 1.9691158 1.9691158 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 7791.644 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3462.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.08671 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488874 -3.2488874 -3.2392534 -3.2392534 -3.2138485 -3.2138485 -1.9852083 -1.9852083 -1.9848444 -1.9848444 -1.9824016 -1.9824016 -1.9797338 -1.9797338 -1.9789363 -1.9789363 -1.9788888 -1.9788888 -1.9768911 -1.9768911 -1.9755743 -1.9755743 -1.9744533 -1.9744533 -1.9728650 -1.9728650 -0.1721786 -0.1721786 -0.0003339 -0.0003339 0.2068908 0.2068908 0.3144322 0.3144322 0.4329639 0.4329639 0.4363946 0.4363946 0.4632921 0.4632921 0.5522572 0.5522572 0.5971828 0.5971828 0.6662822 0.6662822 0.7578196 0.7578196 0.8049566 0.8049566 0.8875171 0.8875171 1.0179355 1.0179355 1.2849529 1.2849529 1.3630483 1.3630483 1.4593271 1.4593271 1.5331289 1.5331289 1.5810711 1.5810711 1.7824337 1.7824337 1.8246762 1.8246762 1.9280542 1.9280542 1.9687610 1.9687610 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10388.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.010 850.415 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.08784 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488874 -3.2488874 -3.2392534 -3.2392534 -3.2138485 -3.2138485 -1.9852082 -1.9852082 -1.9848446 -1.9848446 -1.9824017 -1.9824017 -1.9797338 -1.9797338 -1.9789365 -1.9789365 -1.9788888 -1.9788888 -1.9768911 -1.9768911 -1.9755741 -1.9755741 -1.9744532 -1.9744532 -1.9728652 -1.9728652 -0.1721521 -0.1721521 -0.0003842 -0.0003842 0.2068110 0.2068110 0.3145462 0.3145462 0.4329177 0.4329177 0.4363343 0.4363343 0.4634952 0.4634952 0.5522105 0.5522105 0.5971321 0.5971321 0.6662833 0.6662833 0.7576731 0.7576731 0.8050673 0.8050673 0.8876508 0.8876508 1.0181682 1.0181682 1.2841992 1.2841992 1.3626670 1.3626670 1.4597066 1.4597066 1.5331842 1.5331842 1.5811865 1.5811865 1.7822801 1.7822801 1.8249644 1.8249644 1.9284807 1.9284807 1.9684171 1.9684171 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 678 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 678 4 allocate phsc 0.0 MB dimensions 678 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6233.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3777.767 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.08896 0.50000 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249260 -5.7249260 -3.2488874 -3.2488874 -3.2392534 -3.2392534 -3.2138485 -3.2138485 -1.9852081 -1.9852081 -1.9848448 -1.9848448 -1.9824017 -1.9824017 -1.9797338 -1.9797338 -1.9789367 -1.9789367 -1.9788888 -1.9788888 -1.9768910 -1.9768910 -1.9755738 -1.9755738 -1.9744531 -1.9744531 -1.9728653 -1.9728653 -0.1721253 -0.1721253 -0.0004350 -0.0004350 0.2067306 0.2067306 0.3146613 0.3146613 0.4328691 0.4328691 0.4362762 0.4362762 0.4636994 0.4636994 0.5521634 0.5521634 0.5970808 0.5970808 0.6662843 0.6662843 0.7575257 0.7575257 0.8051781 0.8051781 0.8877866 0.8877866 1.0184037 1.0184037 1.2834436 1.2834436 1.3622804 1.3622804 1.4600784 1.4600784 1.5332456 1.5332456 1.5813045 1.5813045 1.7821257 1.7821257 1.8252575 1.8252575 1.9288998 1.9288998 1.9680845 1.9680845 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3845.025 Mflops Seclr4(Backtransform (CPU)) : 0.010 860.479 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.09009 0.50000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488875 -3.2488875 -3.2392540 -3.2392540 -3.2138491 -3.2138491 -1.9852088 -1.9852088 -1.9848460 -1.9848460 -1.9824045 -1.9824045 -1.9797399 -1.9797399 -1.9789403 -1.9789403 -1.9788970 -1.9788970 -1.9769003 -1.9769003 -1.9755746 -1.9755746 -1.9744594 -1.9744594 -1.9729119 -1.9729119 -0.1720982 -0.1720982 -0.0004866 -0.0004866 0.2066493 0.2066493 0.3147775 0.3147775 0.4328162 0.4328162 0.4362178 0.4362178 0.4639047 0.4639047 0.5521153 0.5521153 0.5970252 0.5970252 0.6662827 0.6662827 0.7573737 0.7573737 0.8052886 0.8052886 0.8879238 0.8879238 1.0186410 1.0186410 1.2826859 1.2826859 1.3618863 1.3618863 1.4604418 1.4604418 1.5333130 1.5333130 1.5814230 1.5814230 1.7819685 1.7819685 1.8255511 1.8255511 1.9293090 1.9293090 1.9677609 1.9677609 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3524.606 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.09122 0.50000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488875 -3.2488875 -3.2392540 -3.2392540 -3.2138491 -3.2138491 -1.9852087 -1.9852087 -1.9848462 -1.9848462 -1.9824045 -1.9824045 -1.9797399 -1.9797399 -1.9789405 -1.9789405 -1.9788971 -1.9788971 -1.9769002 -1.9769002 -1.9755743 -1.9755743 -1.9744592 -1.9744592 -1.9729122 -1.9729122 -0.1720707 -0.1720707 -0.0005387 -0.0005387 0.2065675 0.2065675 0.3148949 0.3148949 0.4327629 0.4327629 0.4361642 0.4361642 0.4641113 0.4641113 0.5520673 0.5520673 0.5969728 0.5969728 0.6662838 0.6662838 0.7572243 0.7572243 0.8053998 0.8053998 0.8880636 0.8880636 1.0188821 1.0188821 1.2819265 1.2819265 1.3614892 1.3614892 1.4607970 1.4607970 1.5333871 1.5333871 1.5815461 1.5815461 1.7818128 1.7818128 1.8258540 1.8258540 1.9297109 1.9297109 1.9674536 1.9674536 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3845.025 Mflops Seclr4(Backtransform (CPU)) : 0.010 860.479 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.09234 0.50000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488875 -3.2488875 -3.2392540 -3.2392540 -3.2138491 -3.2138491 -1.9852085 -1.9852085 -1.9848464 -1.9848464 -1.9824046 -1.9824046 -1.9797399 -1.9797399 -1.9789407 -1.9789407 -1.9788971 -1.9788971 -1.9769002 -1.9769002 -1.9755741 -1.9755741 -1.9744591 -1.9744591 -1.9729125 -1.9729125 -0.1720429 -0.1720429 -0.0005914 -0.0005914 0.2064850 0.2064850 0.3150134 0.3150134 0.4327073 0.4327073 0.4361129 0.4361129 0.4643192 0.4643192 0.5520187 0.5520187 0.5969198 0.5969198 0.6662849 0.6662849 0.7570740 0.7570740 0.8055112 0.8055112 0.8882053 0.8882053 1.0191259 1.0191259 1.2811654 1.2811654 1.3610870 1.3610870 1.4611435 1.4611435 1.5334679 1.5334679 1.5816719 1.5816719 1.7816566 1.7816566 1.8261615 1.8261615 1.9301029 1.9301029 1.9671599 1.9671599 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.110 3845.025 Mflops Seclr4(Backtransform (CPU)) : 0.010 860.479 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.09347 0.50000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488875 -3.2488875 -3.2392540 -3.2392540 -3.2138491 -3.2138491 -1.9852084 -1.9852084 -1.9848466 -1.9848466 -1.9824046 -1.9824046 -1.9797399 -1.9797399 -1.9789409 -1.9789409 -1.9788971 -1.9788971 -1.9769002 -1.9769002 -1.9755738 -1.9755738 -1.9744589 -1.9744589 -1.9729128 -1.9729128 -0.1720148 -0.1720148 -0.0006446 -0.0006446 0.2064019 0.2064019 0.3151330 0.3151330 0.4326494 0.4326494 0.4360639 0.4360639 0.4645281 0.4645281 0.5519698 0.5519698 0.5968662 0.5968662 0.6662860 0.6662860 0.7569228 0.7569228 0.8056227 0.8056227 0.8883490 0.8883490 1.0193725 1.0193725 1.2804027 1.2804027 1.3606796 1.3606796 1.4614809 1.4614809 1.5335554 1.5335554 1.5818003 1.5818003 1.7814999 1.7814999 1.8264737 1.8264737 1.9304841 1.9304841 1.9668809 1.9668809 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10573.819 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3524.606 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.09459 0.50000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488875 -3.2488875 -3.2392540 -3.2392540 -3.2138491 -3.2138491 -1.9852083 -1.9852083 -1.9848468 -1.9848468 -1.9824047 -1.9824047 -1.9797399 -1.9797399 -1.9789411 -1.9789411 -1.9788972 -1.9788972 -1.9769001 -1.9769001 -1.9755735 -1.9755735 -1.9744588 -1.9744588 -1.9729130 -1.9729130 -0.1719864 -0.1719864 -0.0006985 -0.0006985 0.2063181 0.2063181 0.3152536 0.3152536 0.4325891 0.4325891 0.4360171 0.4360171 0.4647383 0.4647383 0.5519204 0.5519204 0.5968121 0.5968121 0.6662872 0.6662872 0.7567707 0.7567707 0.8057343 0.8057343 0.8884947 0.8884947 1.0196219 1.0196219 1.2796384 1.2796384 1.3602673 1.3602673 1.4618088 1.4618088 1.5336500 1.5336500 1.5819315 1.5819315 1.7813430 1.7813430 1.8267904 1.8267904 1.9308537 1.9308537 1.9666172 1.9666172 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10573.819 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5286.909 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3524.606 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.09572 0.50000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488875 -3.2488875 -3.2392540 -3.2392540 -3.2138491 -3.2138491 -1.9852081 -1.9852081 -1.9848470 -1.9848470 -1.9824047 -1.9824047 -1.9797399 -1.9797399 -1.9789413 -1.9789413 -1.9788972 -1.9788972 -1.9769001 -1.9769001 -1.9755733 -1.9755733 -1.9744586 -1.9744586 -1.9729133 -1.9729133 -0.1719577 -0.1719577 -0.0007529 -0.0007529 0.2062336 0.2062336 0.3153754 0.3153754 0.4325265 0.4325265 0.4359727 0.4359727 0.4649496 0.4649496 0.5518706 0.5518706 0.5967574 0.5967574 0.6662883 0.6662883 0.7566177 0.7566177 0.8058460 0.8058460 0.8886425 0.8886425 1.0198740 1.0198740 1.2788726 1.2788726 1.3598499 1.3598499 1.4621271 1.4621271 1.5337518 1.5337518 1.5820655 1.5820655 1.7811858 1.7811858 1.8271115 1.8271115 1.9312108 1.9312108 1.9663698 1.9663698 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10573.819 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3524.606 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.09685 0.50000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488875 -3.2488875 -3.2392540 -3.2392540 -3.2138491 -3.2138491 -1.9852080 -1.9852080 -1.9848472 -1.9848472 -1.9824048 -1.9824048 -1.9797399 -1.9797399 -1.9789416 -1.9789416 -1.9788972 -1.9788972 -1.9769000 -1.9769000 -1.9755730 -1.9755730 -1.9744585 -1.9744585 -1.9729137 -1.9729137 -0.1719286 -0.1719286 -0.0008079 -0.0008079 0.2061485 0.2061485 0.3154982 0.3154982 0.4324616 0.4324616 0.4359305 0.4359305 0.4651620 0.4651620 0.5518203 0.5518203 0.5967022 0.5967022 0.6662895 0.6662895 0.7564639 0.7564639 0.8059577 0.8059577 0.8887923 0.8887923 1.0201289 1.0201289 1.2781054 1.2781054 1.3594276 1.3594276 1.4624352 1.4624352 1.5338608 1.5338608 1.5822024 1.5822024 1.7810286 1.7810286 1.8274370 1.8274370 1.9315542 1.9315542 1.9661397 1.9661397 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 682 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 96 allocate YL 0.7 MB dimensions 15 682 4 allocate phsc 0.0 MB dimensions 682 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6344.291 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3524.606 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.09797 0.50000 MATRIX SIZE 682 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -5.7249261 -5.7249261 -3.2488875 -3.2488875 -3.2392540 -3.2392540 -3.2138491 -3.2138491 -1.9852079 -1.9852079 -1.9848474 -1.9848474 -1.9824048 -1.9824048 -1.9797399 -1.9797399 -1.9789418 -1.9789418 -1.9788972 -1.9788972 -1.9769000 -1.9769000 -1.9755727 -1.9755727 -1.9744583 -1.9744583 -1.9729140 -1.9729140 -0.1718993 -0.1718993 -0.0008635 -0.0008635 0.2060628 0.2060628 0.3156220 0.3156220 0.4323944 0.4323944 0.4358905 0.4358905 0.4653756 0.4653756 0.5517697 0.5517697 0.5966465 0.5966465 0.6662907 0.6662907 0.7563092 0.7563092 0.8060695 0.8060695 0.8889441 0.8889441 1.0203866 1.0203866 1.2773368 1.2773368 1.3590004 1.3590004 1.4627331 1.4627331 1.5339774 1.5339774 1.5823421 1.5823421 1.7808713 1.7808713 1.8277668 1.8277668 1.9318832 1.9318832 1.9659276 1.9659276 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** NUMBER OF K-POINTS: 249 ===> TOTAL CPU TIME: 0.4 (INIT = 0.0 + K-POINTS = 0.4) > SUM OF WALL CLOCK TIMES: 0.5 (INIT = 0.1 + K-POINTS = 0.4) Maximum WALL clock time: 101.784193992615 Maximum CPU time: 95.5000000000000