FeSb2 Acta Chemica Scandinavica 23 (1969) 3043-3050 LDA+U potential added for atom type 1 L= 2 spin up Orbital potential real part M= -2 0.01411 0.00000 0.00333 0.00000 -0.01625 M= -1 0.00000 -0.01242 0.00000 -0.01531 0.00000 M= 0 0.00333 0.00000 0.09649 0.00000 0.00333 M= 1 0.00000 -0.01531 0.00000 -0.01242 0.00000 M= 2 -0.01625 0.00000 0.00333 0.00000 0.01411 Orbital potential imaginary part M= -2 0.00000 0.00000 -0.01060 0.00000 -0.04436 M= -1 0.00000 0.00000 0.00000 0.02247 0.00000 M= 0 0.01060 0.00000 0.00000 0.00000 -0.01060 M= 1 0.00000 -0.02247 0.00000 0.00000 0.00000 M= 2 0.04436 0.00000 0.01060 0.00000 0.00000 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 0.09072 0.00000 0.00000 0.00000 0.08094 0.00000 0.00000 0.00000 0.16551 11.02239 0.00000 0.00000 0.00000 12.35427 0.00000 0.00000 0.00000 6.04202 :E0_0001: E( 0)= 0.3310 APW+lo :E0_0001: E( 0)= -5.7640 E(BOTTOM)= -5.772 E(TOP)= -5.756 LOCAL ORBITAL :E1_0001: E( 1)= 0.4390 APW+lo :E1_0001: E( 1)= -3.2850 E(BOTTOM)= -3.309 E(TOP)= -3.261 LOCAL ORBITAL :E2_0001: E( 2)= 0.5080 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.441733E+00 0.116128E+00 0.130481E+00 0.327911E+00 0.274016E-01 3 3 3 1 0.523003E+00 0.645268E-01 -0.988728E-01 -0.318136E+00 0.175629E-01 2 2 2 2 0.145957E+00 -0.123297E+00 -0.671931E+00 -0.528780E+00 0.109298E+01 0 0 0 3 0.703422E+00 0.682210E+00 -0.603864E-01 -0.286025E+00 0.516343E-02 0 0 0 4 0.805146E+00 0.115428E+01 -0.413861E-01 -0.258050E+00 0.193772E-02 0 0 0 5 0.888069E+00 0.165861E+01 -0.315777E-01 -0.239135E+00 0.965386E-03 0 0 0 6 0.961377E+00 0.220108E+01 -0.253486E-01 -0.224451E+00 0.548117E-03 0 0 0 7 0.102830E+01 0.278145E+01 -0.210114E-01 -0.212413E+00 0.337760E-03 0 0 0 8 0.109049E+01 0.339838E+01 -0.178190E-01 -0.202233E+00 0.220621E-03 0 0 0 9 0.114891E+01 0.405031E+01 -0.153772E-01 -0.193444E+00 0.150654E-03 0 0 0 10 0.120425E+01 0.473574E+01 -0.134549E-01 -0.185740E+00 0.106581E-03 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 0.196518E-01 -0.297066E-01 0.111169E-01 -0.124068E-01 0 2 0 1 -0.374582E-01 0.522461E-01 0.498578E-01 -0.420769E-01 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.87236 2.95328 0.00000 LO COEFFICIENT: l,A,B,C 0 0.04442 0.00000 0.99852 LO COEFFICIENT: l,A,B,C 1 0.81884 4.33139 0.00000 LO COEFFICIENT: l,A,B,C 1 0.07119 0.00000 0.99392 LO COEFFICIENT: l,A,B,C 2 0.97517 0.21183 0.00000 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 1 = 103 :E0_0002: E( 0)= 0.3790 APW+lo :E0_0002: E( 0)= -0.0850 LOCAL ORBITAL :E1_0002: E( 1)= 0.4130 APW+lo :E1_0002: E( 1)= -6.5150 E(BOTTOM)= -6.537 E(TOP)= -6.493 LOCAL ORBITAL :E2_0002: E( 2)= 0.4760 APW+lo :E2_0002: E( 2)= -1.5040 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.354575E+00 -0.460328E+00 -0.162821E+00 -0.335948E+00 0.313916E-01 4 4 4 1 -0.526668E+00 0.141104E+00 0.112482E+00 0.338365E+00 0.146747E-01 3 3 3 2 0.623705E+00 0.468530E+00 0.343266E-01 -0.285418E+00 0.777793E-01 2 2 2 3 0.716285E+00 0.583687E+00 -0.931914E-01 -0.346883E+00 0.134355E-01 0 0 0 4 0.894644E+00 0.129393E+01 -0.448955E-01 -0.281851E+00 0.187166E-02 0 0 0 5 0.100395E+01 0.196976E+01 -0.323426E-01 -0.256751E+00 0.797711E-03 0 0 0 6 0.109521E+01 0.268025E+01 -0.253213E-01 -0.239149E+00 0.423517E-03 0 0 0 7 0.117641E+01 0.343276E+01 -0.207018E-01 -0.225351E+00 0.251549E-03 0 0 0 8 0.125079E+01 0.422826E+01 -0.174075E-01 -0.213972E+00 0.160621E-03 0 0 0 9 0.132007E+01 0.506604E+01 -0.149369E-01 -0.204299E+00 0.108045E-03 0 0 0 10 0.138530E+01 0.594489E+01 -0.130174E-01 -0.195907E+00 0.756428E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 0.426537E+00 -0.300567E+00 0.996950E+00 -0.138265E-01 0 4 0 1 0.331933E-01 -0.641784E-01 0.215757E-01 -0.168578E-01 0 2 0 2 -0.902663E-01 0.173732E+00 0.391864E+00 -0.249501E+00 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.93296 2.03171 0.00000 LO COEFFICIENT: l,A,B,C 0 5.46071 0.00000 -4.53942 LO COEFFICIENT: l,A,B,C 1 0.86982 4.07270 0.00000 LO COEFFICIENT: l,A,B,C 1 0.06282 0.00000 0.99667 LO COEFFICIENT: l,A,B,C 2 0.19361 -3.51781 0.00000 LO COEFFICIENT: l,A,B,C 2 0.13588 0.00000 0.93891 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 = 0.1 R-MT= 2.5000000 2.2700000 FRACTIONAL VOLUME WITHIN MT= 0.0795487 0.0595512 ONE/UNIT CELL VOLUME= 0.121541494E-02 LATTICE CONSTANTS ARE: 11.02239 12.35427 6.04202 alloc Warp 0.6 MB K= 0 0 0 IND= 1 1. WAVE= 0 0 0 TAUP= 1.00000 WARPING= -0.00507 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= -0.00436 2. WAVE= 1 1 0 TAUP= 1.00000 WARPING= -0.00436 3. WAVE= -1 1 0 TAUP= 1.00000 WARPING= -0.00436 4. WAVE= 1 -1 0 TAUP= 1.00000 WARPING= -0.00436 K= 0 -2 0 IND= 2 1. WAVE= 0 -2 0 TAUP= 1.00000 WARPING= -0.00701 2. WAVE= 0 2 0 TAUP= 1.00000 WARPING= -0.00701 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= 0.00901 2. WAVE= 2 0 0 TAUP= 1.00000 WARPING= 0.00901 K= 0 -1 -1 IND= 4 1. WAVE= 0 -1 -1 TAUP= 1.00000 WARPING= 0.00732 2. WAVE= 0 1 -1 TAUP= 1.00000 WARPING= 0.00732 3. WAVE= 0 1 1 TAUP= 1.00000 WARPING= 0.00732 4. WAVE= 0 -1 1 TAUP= 1.00000 WARPING= 0.00732 Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 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) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.27478 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141821 -6.5141641 -6.5141478 -6.5141338 -6.5119867 -6.5119828 -6.5116684 -6.5116676 -6.5045573 -6.5045539 -6.5045476 -6.5044815 -5.7618832 -5.7618796 -3.3044078 -3.3044022 -3.2771647 -3.2771591 -3.2564619 -3.2564616 -1.5127285 -1.5126259 -1.5107079 -1.5097169 -1.5072030 -1.5063372 -1.5050977 -1.5048939 -1.5036942 -1.5036440 -1.5030162 -1.5027994 -1.5026901 -1.5019920 -1.5014525 -1.5011927 -1.4992246 -1.4981390 -1.4972174 -1.4962627 -0.2433552 -0.0643039 -0.0345250 -0.0067424 0.2532509 0.3046518 0.3456711 0.3599336 0.3982958 0.4422166 0.4540090 0.4823989 0.4908668 0.4972323 0.5045372 0.5075004 0.5191809 0.5520821 0.6350306 0.6788875 0.7028384 0.7041121 0.7112800 0.8762977 0.9016621 0.9457237 0.9470666 1.0930960 1.1102728 1.1251029 1.1943437 1.2181296 1.2842348 1.3796687 1.4373266 1.4513597 1.4622300 1.5005918 1.5081304 1.5421497 1.5631218 1.5671073 1.6313329 1.6693348 1.6915533 1.7422878 1.7918609 1.8230044 1.8410106 1.8474610 1.8749577 1.8776153 1.9857191 1.9891422 1.9926425 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5889.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2771.712 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 0.27533 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141824 -6.5141643 -6.5141481 -6.5141341 -6.5119867 -6.5119827 -6.5116683 -6.5116675 -6.5045572 -6.5045538 -6.5045475 -6.5044815 -5.7618830 -5.7618795 -3.3044099 -3.3044043 -3.2771645 -3.2771589 -3.2564617 -3.2564614 -1.5127197 -1.5126188 -1.5107107 -1.5097227 -1.5072068 -1.5063422 -1.5050830 -1.5048794 -1.5036985 -1.5036475 -1.5030208 -1.5028048 -1.5026886 -1.5019922 -1.5014458 -1.5011862 -1.4992226 -1.4981393 -1.4972154 -1.4962626 -0.2430398 -0.0641081 -0.0342651 -0.0065092 0.2535728 0.3045988 0.3456451 0.3595884 0.3982585 0.4421092 0.4538044 0.4825070 0.4907916 0.4969564 0.5045087 0.5074502 0.5191095 0.5520713 0.6350614 0.6786539 0.7028580 0.7038476 0.7108067 0.8757697 0.9014489 0.9453688 0.9469084 1.0932971 1.1100758 1.1243298 1.1941853 1.2180852 1.2843704 1.3798072 1.4375476 1.4511501 1.4619435 1.5008861 1.5083488 1.5419665 1.5633598 1.5666064 1.6325072 1.6687521 1.6908082 1.7418055 1.7916129 1.8239476 1.8404776 1.8484914 1.8743609 1.8785433 1.9852055 1.9885997 1.9927982 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5889.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2771.712 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.27588 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141826 -6.5141645 -6.5141484 -6.5141344 -6.5119867 -6.5119827 -6.5116683 -6.5116675 -6.5045572 -6.5045537 -6.5045474 -6.5044816 -5.7618829 -5.7618794 -3.3044120 -3.3044063 -3.2771643 -3.2771587 -3.2564616 -3.2564613 -1.5127109 -1.5126117 -1.5107134 -1.5097285 -1.5072107 -1.5063471 -1.5050684 -1.5048649 -1.5037027 -1.5036510 -1.5030253 -1.5028102 -1.5026870 -1.5019923 -1.5014391 -1.5011797 -1.4992206 -1.4981396 -1.4972134 -1.4962625 -0.2427237 -0.0639125 -0.0340048 -0.0062758 0.2538952 0.3045395 0.3456185 0.3592510 0.3982200 0.4419975 0.4536000 0.4826143 0.4907162 0.4966835 0.5044796 0.5073995 0.5190382 0.5520605 0.6350927 0.6784224 0.7028778 0.7035859 0.7103362 0.8752407 0.9012339 0.9450147 0.9467478 1.0934988 1.1098817 1.1235573 1.1940303 1.2180438 1.2845066 1.3799443 1.4377690 1.4509064 1.4616898 1.5011801 1.5085666 1.5417815 1.5635981 1.5661079 1.6336833 1.6681659 1.6900632 1.7413252 1.7913527 1.8248879 1.8399456 1.8495202 1.8737694 1.8794835 1.9846932 1.9880575 1.9929363 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5889.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.190 2479.953 Mflops Seclr4(Backtransform (CPU)) : 0.020 593.571 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.27643 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141828 -6.5141647 -6.5141487 -6.5141347 -6.5119867 -6.5119827 -6.5116683 -6.5116674 -6.5045571 -6.5045536 -6.5045473 -6.5044817 -5.7618828 -5.7618793 -3.3044141 -3.3044084 -3.2771641 -3.2771585 -3.2564614 -3.2564611 -1.5127021 -1.5126047 -1.5107161 -1.5097342 -1.5072145 -1.5063520 -1.5050538 -1.5048505 -1.5037070 -1.5036545 -1.5030298 -1.5028155 -1.5026855 -1.5019924 -1.5014323 -1.5011732 -1.4992187 -1.4981399 -1.4972114 -1.4962625 -0.2424071 -0.0637170 -0.0337441 -0.0060420 0.2542179 0.3044737 0.3455913 0.3589213 0.3981802 0.4418814 0.4533956 0.4827207 0.4906406 0.4964135 0.5044498 0.5073486 0.5189668 0.5520496 0.6351243 0.6781931 0.7028977 0.7033271 0.7098684 0.8747106 0.9010172 0.9446614 0.9465849 1.0937009 1.1096906 1.1227852 1.1938787 1.2180056 1.2846435 1.3800801 1.4379909 1.4506283 1.4614694 1.5014738 1.5087838 1.5415948 1.5638366 1.5656117 1.6348612 1.6675765 1.6893186 1.7408470 1.7910807 1.8258246 1.8394148 1.8505474 1.8731836 1.8804354 1.9841821 1.9875156 1.9930573 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1812.273 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.27698 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141830 -6.5141649 -6.5141490 -6.5141349 -6.5119866 -6.5119827 -6.5116682 -6.5116674 -6.5045570 -6.5045535 -6.5045473 -6.5044817 -5.7618827 -5.7618791 -3.3044161 -3.3044105 -3.2771639 -3.2771583 -3.2564612 -3.2564609 -1.5126934 -1.5125978 -1.5107188 -1.5097399 -1.5072184 -1.5063570 -1.5050393 -1.5048360 -1.5037112 -1.5036580 -1.5030343 -1.5028209 -1.5026840 -1.5019926 -1.5014256 -1.5011667 -1.4992167 -1.4981402 -1.4972093 -1.4962624 -0.2420899 -0.0635217 -0.0334831 -0.0058080 0.2545409 0.3044014 0.3455637 0.3585996 0.3981391 0.4417609 0.4531914 0.4828259 0.4905649 0.4961468 0.5044195 0.5072973 0.5188954 0.5520386 0.6351563 0.6779658 0.7029177 0.7030712 0.7094033 0.8741795 0.9007987 0.9443089 0.9464197 1.0939034 1.1095026 1.1220137 1.1937304 1.2179704 1.2847812 1.3802145 1.4382132 1.4503163 1.4612818 1.5017672 1.5090004 1.5414065 1.5640754 1.5651179 1.6360405 1.6669839 1.6885742 1.7403710 1.7907975 1.8267570 1.8388852 1.8515729 1.8726041 1.8813985 1.9836723 1.9869739 1.9931614 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 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) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2944.944 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1812.273 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.27753 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141832 -6.5141651 -6.5141493 -6.5141352 -6.5119866 -6.5119827 -6.5116682 -6.5116673 -6.5045569 -6.5045534 -6.5045472 -6.5044818 -5.7618825 -5.7618790 -3.3044182 -3.3044126 -3.2771637 -3.2771581 -3.2564610 -3.2564607 -1.5126846 -1.5125908 -1.5107215 -1.5097456 -1.5072222 -1.5063619 -1.5050248 -1.5048216 -1.5037155 -1.5036614 -1.5030388 -1.5028263 -1.5026825 -1.5019927 -1.5014188 -1.5011602 -1.4992148 -1.4981405 -1.4972073 -1.4962623 -0.2417722 -0.0633266 -0.0332217 -0.0055738 0.2548644 0.3043224 0.3455354 0.3582859 0.3980968 0.4416359 0.4529872 0.4829300 0.4904890 0.4958835 0.5043886 0.5072457 0.5188240 0.5520276 0.6351888 0.6777406 0.7028182 0.7029378 0.7089410 0.8736474 0.9005784 0.9439572 0.9462521 1.0941065 1.1093175 1.1212426 1.1935855 1.2179384 1.2849194 1.3803475 1.4384360 1.4499713 1.4611262 1.5020603 1.5092163 1.5412166 1.5643145 1.5646266 1.6372213 1.6663884 1.6878301 1.7398972 1.7905035 1.8276841 1.8383566 1.8525965 1.8720316 1.8823723 1.9831639 1.9864326 1.9932493 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 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) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3533.932 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.27808 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141834 -6.5141653 -6.5141495 -6.5141355 -6.5119866 -6.5119827 -6.5116682 -6.5116673 -6.5045568 -6.5045533 -6.5045471 -6.5044818 -5.7618824 -5.7618789 -3.3044203 -3.3044147 -3.2771635 -3.2771579 -3.2564609 -3.2564605 -1.5126759 -1.5125839 -1.5107241 -1.5097514 -1.5072260 -1.5063668 -1.5050103 -1.5048072 -1.5037197 -1.5036648 -1.5030432 -1.5028317 -1.5026810 -1.5019928 -1.5014121 -1.5011537 -1.4992128 -1.4981408 -1.4972053 -1.4962623 -0.2414539 -0.0631316 -0.0329599 -0.0053393 0.2551882 0.3042368 0.3455066 0.3579803 0.3980531 0.4415064 0.4527833 0.4830327 0.4904129 0.4956238 0.5043571 0.5071938 0.5187526 0.5520165 0.6352216 0.6775174 0.7025680 0.7029581 0.7084815 0.8731143 0.9003565 0.9436063 0.9460821 1.0943101 1.1091354 1.1204720 1.1934439 1.2179094 1.2850584 1.3804791 1.4386592 1.4495947 1.4610012 1.5023530 1.5094316 1.5410251 1.5641378 1.5645539 1.6384032 1.6657901 1.6870864 1.7394257 1.7901991 1.8286051 1.8378292 1.8536182 1.8714669 1.8833563 1.9826571 1.9858916 1.9933213 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3533.932 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.020 593.571 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.27863 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141836 -6.5141655 -6.5141498 -6.5141358 -6.5119866 -6.5119827 -6.5116681 -6.5116672 -6.5045567 -6.5045532 -6.5045470 -6.5044819 -5.7618823 -5.7618788 -3.3044223 -3.3044168 -3.2771633 -3.2771577 -3.2564607 -3.2564604 -1.5126672 -1.5125770 -1.5107267 -1.5097570 -1.5072298 -1.5063717 -1.5049959 -1.5047929 -1.5037239 -1.5036682 -1.5030476 -1.5028371 -1.5026795 -1.5019929 -1.5014053 -1.5011471 -1.4992108 -1.4981412 -1.4972032 -1.4962622 -0.2411350 -0.0629368 -0.0326978 -0.0051046 0.2555123 0.3041444 0.3454773 0.3576829 0.3980081 0.4413724 0.4525795 0.4831338 0.4903367 0.4953680 0.5043249 0.5071416 0.5186811 0.5520054 0.6352547 0.6772963 0.7023208 0.7029784 0.7080247 0.8725803 0.9001327 0.9432560 0.9459099 1.0945142 1.1089563 1.1197019 1.1933057 1.2178834 1.2851980 1.3806092 1.4388828 1.4491884 1.4609049 1.5026454 1.5096461 1.5408322 1.5636515 1.5647935 1.6395862 1.6651891 1.6863431 1.7389565 1.7898848 1.8295189 1.8373030 1.8546378 1.8709108 1.8843502 1.9821518 1.9853509 1.9933778 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5048.475 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2771.712 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.27919 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141839 -6.5141657 -6.5141501 -6.5141361 -6.5119865 -6.5119827 -6.5116681 -6.5116672 -6.5045566 -6.5045531 -6.5045470 -6.5044819 -5.7618822 -5.7618787 -3.3044244 -3.3044189 -3.2771631 -3.2771575 -3.2564605 -3.2564602 -1.5126586 -1.5125702 -1.5107293 -1.5097627 -1.5072336 -1.5063766 -1.5049815 -1.5047785 -1.5037282 -1.5036715 -1.5030520 -1.5028424 -1.5026779 -1.5019931 -1.5013985 -1.5011406 -1.4992088 -1.4981415 -1.4972012 -1.4962622 -0.2408156 -0.0627422 -0.0324354 -0.0048696 0.2558368 0.3040452 0.3454474 0.3573938 0.3979617 0.4412339 0.4523758 0.4832333 0.4902603 0.4951162 0.5042922 0.5070890 0.5186096 0.5519942 0.6352883 0.6770773 0.7020764 0.7029988 0.7075707 0.8720454 0.8999073 0.9429065 0.9457352 1.0947188 1.1087802 1.1189323 1.1931709 1.2178606 1.2853383 1.3807379 1.4391069 1.4487546 1.4608352 1.5029374 1.5098599 1.5406378 1.5631680 1.5650334 1.6407700 1.6645855 1.6856003 1.7384896 1.7895610 1.8304243 1.8367779 1.8556552 1.8703643 1.8853534 1.9816483 1.9848106 1.9934194 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5889.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2771.712 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.27974 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141841 -6.5141659 -6.5141504 -6.5141363 -6.5119865 -6.5119826 -6.5116681 -6.5116672 -6.5045565 -6.5045530 -6.5045469 -6.5044820 -5.7618821 -5.7618786 -3.3044265 -3.3044209 -3.2771629 -3.2771573 -3.2564603 -3.2564600 -1.5126499 -1.5125634 -1.5107318 -1.5097684 -1.5072374 -1.5063816 -1.5049671 -1.5047642 -1.5037324 -1.5036748 -1.5030564 -1.5028478 -1.5026764 -1.5019932 -1.5013917 -1.5011341 -1.4992069 -1.4981418 -1.4971992 -1.4962621 -0.2404956 -0.0625477 -0.0321725 -0.0046343 0.2561617 0.3039391 0.3454170 0.3571130 0.3979140 0.4410907 0.4521724 0.4833309 0.4901838 0.4948686 0.5042588 0.5070362 0.5185381 0.5519829 0.6353222 0.6768603 0.7018349 0.7030194 0.7071195 0.8715097 0.8996800 0.9425576 0.9455582 1.0949239 1.1086071 1.1181632 1.1930395 1.2178408 1.2854792 1.3808652 1.4393315 1.4482955 1.4607900 1.5032291 1.5100729 1.5404420 1.5626871 1.5652736 1.6419545 1.6639795 1.6848578 1.7380252 1.7892282 1.8313201 1.8362541 1.8566704 1.8698284 1.8863655 1.9811465 1.9842707 1.9934465 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2771.712 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.28029 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141843 -6.5141661 -6.5141507 -6.5141366 -6.5119865 -6.5119826 -6.5116680 -6.5116671 -6.5045564 -6.5045529 -6.5045468 -6.5044821 -5.7618819 -5.7618785 -3.3044285 -3.3044230 -3.2771628 -3.2771571 -3.2564602 -3.2564598 -1.5126413 -1.5125566 -1.5107343 -1.5097741 -1.5072413 -1.5063865 -1.5049528 -1.5047500 -1.5037366 -1.5036780 -1.5030608 -1.5028532 -1.5026749 -1.5019933 -1.5013849 -1.5011275 -1.4992049 -1.4981421 -1.4971971 -1.4962620 -0.2401751 -0.0623535 -0.0319094 -0.0043988 0.2564869 0.3038261 0.3453860 0.3568406 0.3978650 0.4409428 0.4519692 0.4834264 0.4901070 0.4946257 0.5042249 0.5069830 0.5184665 0.5519716 0.6353565 0.6766453 0.7015962 0.7030401 0.7066710 0.8709731 0.8994511 0.9422095 0.9453788 1.0951295 1.1084370 1.1173946 1.1929114 1.2178240 1.2856209 1.3809909 1.4395565 1.4478134 1.4607669 1.5035203 1.5102851 1.5402449 1.5622090 1.5655141 1.6431395 1.6633712 1.6841159 1.7375634 1.7888866 1.8322049 1.8357314 1.8576832 1.8693045 1.8873862 1.9806466 1.9837312 1.9934596 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5889.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2617.728 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.28084 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141845 -6.5141663 -6.5141510 -6.5141369 -6.5119865 -6.5119826 -6.5116680 -6.5116671 -6.5045563 -6.5045528 -6.5045467 -6.5044821 -5.7618818 -5.7618784 -3.3044306 -3.3044251 -3.2771626 -3.2771569 -3.2564600 -3.2564596 -1.5126327 -1.5125499 -1.5107368 -1.5097797 -1.5072450 -1.5063914 -1.5049386 -1.5047357 -1.5037408 -1.5036812 -1.5030651 -1.5028586 -1.5026733 -1.5019934 -1.5013781 -1.5011210 -1.4992029 -1.4981424 -1.4971951 -1.4962620 -0.2398540 -0.0621595 -0.0316458 -0.0041631 0.2568124 0.3037061 0.3453545 0.3565766 0.3978145 0.4407903 0.4517663 0.4835195 0.4900302 0.4943875 0.5041903 0.5069295 0.5183948 0.5519602 0.6353911 0.6764323 0.7013605 0.7030609 0.7062254 0.8704358 0.8992204 0.9418619 0.9451971 1.0953357 1.1082698 1.1166265 1.1927867 1.2178103 1.2857632 1.3811150 1.4397819 1.4473104 1.4607639 1.5038111 1.5104964 1.5400464 1.5617337 1.5657548 1.6443249 1.6627606 1.6833745 1.7371041 1.7885367 1.8330770 1.8352100 1.8586935 1.8687940 1.8884149 1.9801486 1.9831921 1.9934591 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5889.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.190 2479.953 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.28139 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141847 -6.5141665 -6.5141512 -6.5141372 -6.5119864 -6.5119826 -6.5116680 -6.5116670 -6.5045562 -6.5045527 -6.5045466 -6.5044822 -5.7618817 -5.7618782 -3.3044327 -3.3044272 -3.2771624 -3.2771567 -3.2564598 -3.2564594 -1.5126241 -1.5125432 -1.5107393 -1.5097854 -1.5072488 -1.5063963 -1.5049244 -1.5047215 -1.5037450 -1.5036843 -1.5030694 -1.5028640 -1.5026718 -1.5019935 -1.5013713 -1.5011145 -1.4992009 -1.4981427 -1.4971930 -1.4962619 -0.2395323 -0.0619657 -0.0313820 -0.0039271 0.2571382 0.3035791 0.3453223 0.3563212 0.3977626 0.4406331 0.4515636 0.4836101 0.4899531 0.4941545 0.5041550 0.5068757 0.5183231 0.5519488 0.6354261 0.6762214 0.7011276 0.7030818 0.7057826 0.8698976 0.8989879 0.9415150 0.9450131 1.0955424 1.1081056 1.1158590 1.1926653 1.2177995 1.2859061 1.3812376 1.4400078 1.4467887 1.4607788 1.5041015 1.5107068 1.5398467 1.5612613 1.5659958 1.6455105 1.6621481 1.6826336 1.7366475 1.7881788 1.8339347 1.8346898 1.8597012 1.8682984 1.8894514 1.9796527 1.9826535 1.9934456 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2895.241 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1852.954 Mflops Seclr4(Backtransform (CPU)) : 0.010 1173.746 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.28194 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141848 -6.5141606 -6.5141502 -6.5141368 -6.5119854 -6.5119823 -6.5116670 -6.5116664 -6.5045522 -6.5045512 -6.5045462 -6.5044815 -5.7618815 -5.7618781 -3.3044317 -3.3044292 -3.2771617 -3.2771565 -3.2564597 -3.2564570 -1.5126058 -1.5125349 -1.5107235 -1.5097799 -1.5072437 -1.5063986 -1.5049091 -1.5047024 -1.5037314 -1.5036835 -1.5029138 -1.5028618 -1.5026452 -1.5019566 -1.5013636 -1.5010998 -1.4991970 -1.4980822 -1.4971908 -1.4962612 -0.2392100 -0.0617717 -0.0311178 -0.0036908 0.2574643 0.3034452 0.3452924 0.3560753 0.3977251 0.4404714 0.4513662 0.4837046 0.4898759 0.4939272 0.5041195 0.5068252 0.5182531 0.5519374 0.6354617 0.6760137 0.7009203 0.7031032 0.7053429 0.8693589 0.8987538 0.9411694 0.9448332 1.0957504 1.1079487 1.1150961 1.1925479 1.2177922 1.2860500 1.3813593 1.4402342 1.4462504 1.4608100 1.5043925 1.5109163 1.5396469 1.5607923 1.5662386 1.6467235 1.6615487 1.6819280 1.7362989 1.7878569 1.8344290 1.8347932 1.8607239 1.8678203 1.8905098 1.9791722 1.9821156 1.9934195 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2014.081 Mflops Seclr4(Backtransform (CPU)) : 0.020 586.873 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.28249 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141850 -6.5141608 -6.5141505 -6.5141371 -6.5119853 -6.5119823 -6.5116669 -6.5116663 -6.5045521 -6.5045512 -6.5045461 -6.5044815 -5.7618814 -5.7618780 -3.3044338 -3.3044313 -3.2771615 -3.2771563 -3.2564595 -3.2564568 -1.5125971 -1.5125282 -1.5107260 -1.5097856 -1.5072475 -1.5064035 -1.5048950 -1.5046882 -1.5037356 -1.5036865 -1.5029182 -1.5028672 -1.5026437 -1.5019570 -1.5013567 -1.5010933 -1.4991951 -1.4980827 -1.4971887 -1.4962611 -0.2388873 -0.0615783 -0.0308532 -0.0034544 0.2577907 0.3033041 0.3452592 0.3558370 0.3976703 0.4403047 0.4511640 0.4837891 0.4897985 0.4937054 0.5040830 0.5067709 0.5181812 0.5519258 0.6354974 0.6758067 0.7006932 0.7031244 0.7049058 0.8688194 0.8985178 0.9408237 0.9446444 1.0959582 1.1077904 1.1143295 1.1924333 1.2177875 1.2861943 1.3814787 1.4404610 1.4456969 1.4608552 1.5046819 1.5111247 1.5394447 1.5603258 1.5664802 1.6479086 1.6609322 1.6811883 1.7358481 1.7874842 1.8339105 1.8356159 1.8617260 1.8673606 1.8915604 1.9786807 1.9815780 1.9933812 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2895.241 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1852.954 Mflops Seclr4(Backtransform (CPU)) : 0.010 1173.746 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.28304 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141852 -6.5141610 -6.5141508 -6.5141373 -6.5119853 -6.5119823 -6.5116669 -6.5116663 -6.5045520 -6.5045511 -6.5045460 -6.5044816 -5.7618813 -5.7618779 -3.3044358 -3.3044334 -3.2771613 -3.2771561 -3.2564593 -3.2564566 -1.5125885 -1.5125216 -1.5107284 -1.5097912 -1.5072512 -1.5064084 -1.5048810 -1.5046740 -1.5037398 -1.5036895 -1.5029226 -1.5028725 -1.5026423 -1.5019575 -1.5013499 -1.5010868 -1.4991931 -1.4980833 -1.4971867 -1.4962611 -0.2385639 -0.0613852 -0.0305883 -0.0032177 0.2581174 0.3031560 0.3452254 0.3556074 0.3976141 0.4401331 0.4509621 0.4838702 0.4897210 0.4934897 0.5040459 0.5067162 0.5181092 0.5519142 0.6355334 0.6756016 0.7004689 0.7031456 0.7044715 0.8682792 0.8982802 0.9404786 0.9444533 1.0961665 1.1076351 1.1135635 1.1923220 1.2177858 1.2863392 1.3815965 1.4406882 1.4451300 1.4609132 1.5049709 1.5113322 1.5392414 1.5598625 1.5667221 1.6490934 1.6603140 1.6804491 1.7354003 1.7871044 1.8333933 1.8364172 1.8627252 1.8669221 1.8926177 1.9781915 1.9810409 1.9933312 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1852.954 Mflops Seclr4(Backtransform (CPU)) : 0.010 1173.746 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.28359 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141854 -6.5141612 -6.5141511 -6.5141376 -6.5119853 -6.5119823 -6.5116669 -6.5116663 -6.5045519 -6.5045510 -6.5045459 -6.5044816 -5.7618811 -5.7618778 -3.3044379 -3.3044354 -3.2771611 -3.2771559 -3.2564591 -3.2564564 -1.5125800 -1.5125150 -1.5107308 -1.5097969 -1.5072550 -1.5064133 -1.5048670 -1.5046598 -1.5037440 -1.5036924 -1.5029269 -1.5028779 -1.5026408 -1.5019579 -1.5013431 -1.5010803 -1.4991911 -1.4980838 -1.4971846 -1.4962610 -0.2382401 -0.0611922 -0.0303230 -0.0029808 0.2584444 0.3030008 0.3451910 0.3553864 0.3975564 0.4399567 0.4507606 0.4839475 0.4896432 0.4932805 0.5040082 0.5066612 0.5180372 0.5519025 0.6355698 0.6753985 0.7002475 0.7031670 0.7040400 0.8677384 0.8980408 0.9401340 0.9442599 1.0963754 1.1074828 1.1127981 1.1922141 1.2177871 1.2864848 1.3817126 1.4409158 1.4445511 1.4609824 1.5052593 1.5115385 1.5390369 1.5594023 1.5669642 1.6502777 1.6596942 1.6797106 1.7349555 1.7867180 1.8328775 1.8371944 1.8637213 1.8665077 1.8936814 1.9777048 1.9805043 1.9932699 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3474.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1852.954 Mflops Seclr4(Backtransform (CPU)) : 0.010 1173.746 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.28414 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141857 -6.5141614 -6.5141514 -6.5141379 -6.5119853 -6.5119823 -6.5116668 -6.5116662 -6.5045518 -6.5045509 -6.5045459 -6.5044817 -5.7618810 -5.7618777 -3.3044399 -3.3044375 -3.2771609 -3.2771557 -3.2564590 -3.2564563 -1.5125714 -1.5125085 -1.5107332 -1.5098025 -1.5072588 -1.5064182 -1.5048530 -1.5046456 -1.5037482 -1.5036953 -1.5029312 -1.5028832 -1.5026393 -1.5019583 -1.5013362 -1.5010738 -1.4991891 -1.4980843 -1.4971826 -1.4962609 -0.2379156 -0.0609995 -0.0300575 -0.0027437 0.2587716 0.3028386 0.3451560 0.3551741 0.3974972 0.4397755 0.4505594 0.4840207 0.4895653 0.4930782 0.5039698 0.5066059 0.5179650 0.5518908 0.6356065 0.6751973 0.7000290 0.7031885 0.7036115 0.8671970 0.8977997 0.9397900 0.9440641 1.0965849 1.1073335 1.1120331 1.1921096 1.2177913 1.2866311 1.3818270 1.4411439 1.4439615 1.4610618 1.5055471 1.5117437 1.5388313 1.5589453 1.5672066 1.6514612 1.6590729 1.6789727 1.7345139 1.7863251 1.8323629 1.8379443 1.8647142 1.8661202 1.8947511 1.9772208 1.9799684 1.9931978 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 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) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1852.954 Mflops Seclr4(Backtransform (CPU)) : 0.010 1173.746 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.28469 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141859 -6.5141616 -6.5141516 -6.5141381 -6.5119852 -6.5119823 -6.5116668 -6.5116662 -6.5045517 -6.5045508 -6.5045458 -6.5044818 -5.7618809 -5.7618776 -3.3044420 -3.3044396 -3.2771607 -3.2771555 -3.2564588 -3.2564561 -1.5125629 -1.5125020 -1.5107355 -1.5098082 -1.5072626 -1.5064230 -1.5048391 -1.5046315 -1.5037523 -1.5036981 -1.5029355 -1.5028886 -1.5026378 -1.5019587 -1.5013294 -1.5010672 -1.4991871 -1.4980849 -1.4971805 -1.4962609 -0.2375906 -0.0608071 -0.0297915 -0.0025063 0.2590991 0.3026693 0.3451205 0.3549704 0.3974365 0.4395894 0.4503586 0.4840892 0.4894872 0.4928833 0.5039307 0.5065504 0.5178928 0.5518790 0.6356436 0.6749981 0.6998134 0.7031857 0.7032101 0.8666550 0.8975568 0.9394464 0.9438660 1.0967949 1.1071871 1.1112687 1.1920085 1.2177986 1.2867780 1.3819397 1.4413725 1.4433624 1.4611501 1.5058344 1.5119478 1.5386247 1.5584916 1.5674493 1.6526438 1.6584501 1.6782356 1.7340756 1.7859260 1.8318497 1.8386632 1.8657039 1.8657631 1.8958266 1.9767395 1.9794330 1.9931153 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1852.954 Mflops Seclr4(Backtransform (CPU)) : 0.020 586.873 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.28524 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141861 -6.5141618 -6.5141519 -6.5141384 -6.5119852 -6.5119823 -6.5116667 -6.5116662 -6.5045516 -6.5045508 -6.5045457 -6.5044818 -5.7618808 -5.7618775 -3.3044441 -3.3044416 -3.2771605 -3.2771553 -3.2564586 -3.2564559 -1.5125544 -1.5124955 -1.5107378 -1.5098138 -1.5072663 -1.5064279 -1.5048253 -1.5046174 -1.5037565 -1.5037009 -1.5029397 -1.5028939 -1.5026363 -1.5019591 -1.5013225 -1.5010607 -1.4991851 -1.4980854 -1.4971785 -1.4962608 -0.2372651 -0.0606149 -0.0295253 -0.0022687 0.2594268 0.3024929 0.3450844 0.3547755 0.3973743 0.4393984 0.4501582 0.4841528 0.4894089 0.4926961 0.5038911 0.5064945 0.5178205 0.5518671 0.6356810 0.6748007 0.6996006 0.7027629 0.7032318 0.8661125 0.8973123 0.9391034 0.9436655 1.0970056 1.1070436 1.1105049 1.1919107 1.2178087 1.2869256 1.3820507 1.4416014 1.4427546 1.4612464 1.5061212 1.5121506 1.5384169 1.5580412 1.5676923 1.6538253 1.6578260 1.6774992 1.7336407 1.7855210 1.8313378 1.8393474 1.8654401 1.8666902 1.8969074 1.9762611 1.9788982 1.9930229 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 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) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1852.954 Mflops Seclr4(Backtransform (CPU)) : 0.010 1173.746 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.28579 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141863 -6.5141620 -6.5141522 -6.5141387 -6.5119852 -6.5119822 -6.5116667 -6.5116661 -6.5045514 -6.5045507 -6.5045456 -6.5044819 -5.7618807 -5.7618773 -3.3044461 -3.3044437 -3.2771603 -3.2771551 -3.2564584 -3.2564557 -1.5125459 -1.5124891 -1.5107401 -1.5098194 -1.5072701 -1.5064328 -1.5048115 -1.5046033 -1.5037607 -1.5037036 -1.5029440 -1.5028992 -1.5026349 -1.5019595 -1.5013156 -1.5010542 -1.4991831 -1.4980859 -1.4971764 -1.4962608 -0.2369390 -0.0604230 -0.0292587 -0.0020309 0.2597547 0.3023096 0.3450477 0.3545892 0.3973105 0.4392025 0.4499583 0.4842109 0.4893305 0.4925172 0.5038507 0.5064383 0.5177480 0.5518552 0.6357187 0.6746052 0.6993907 0.7023430 0.7032537 0.8655695 0.8970660 0.9387609 0.9434627 1.0972168 1.1069031 1.1097415 1.1918162 1.2178219 1.2870738 1.3821599 1.4418309 1.4421391 1.4613499 1.5064073 1.5123522 1.5382082 1.5575943 1.5679356 1.6550054 1.6572007 1.6767636 1.7332094 1.7851104 1.8308273 1.8399927 1.8651551 1.8676729 1.8979935 1.9757857 1.9783641 1.9929208 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 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) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1852.954 Mflops Seclr4(Backtransform (CPU)) : 0.010 1173.746 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.28634 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141865 -6.5141622 -6.5141525 -6.5141390 -6.5119852 -6.5119822 -6.5116666 -6.5116661 -6.5045513 -6.5045506 -6.5045455 -6.5044819 -5.7618805 -5.7618772 -3.3044482 -3.3044458 -3.2771602 -3.2771550 -3.2564583 -3.2564556 -1.5125374 -1.5124827 -1.5107423 -1.5098250 -1.5072739 -1.5064377 -1.5047978 -1.5045893 -1.5037649 -1.5037063 -1.5029482 -1.5029046 -1.5026334 -1.5019599 -1.5013088 -1.5010476 -1.4991811 -1.4980865 -1.4971743 -1.4962607 -0.2366124 -0.0602313 -0.0289917 -0.0017929 0.2600829 0.3021193 0.3450104 0.3544115 0.3972451 0.4390017 0.4497588 0.4842632 0.4892519 0.4923470 0.5038098 0.5063819 0.5176755 0.5518432 0.6357568 0.6744116 0.6991836 0.7019259 0.7032757 0.8650260 0.8968180 0.9384189 0.9432576 1.0974286 1.1067655 1.1089788 1.1917251 1.2178379 1.2872227 1.3822673 1.4415167 1.4420607 1.4614599 1.5066928 1.5125524 1.5379985 1.5571509 1.5681791 1.6561840 1.6565742 1.6760287 1.7327819 1.7846943 1.8303182 1.8405945 1.8649124 1.8686520 1.8990843 1.9753134 1.9778306 1.9928096 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 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) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2895.241 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1852.954 Mflops Seclr4(Backtransform (CPU)) : 0.010 1173.746 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.28689 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141867 -6.5141624 -6.5141528 -6.5141392 -6.5119851 -6.5119822 -6.5116666 -6.5116661 -6.5045512 -6.5045505 -6.5045455 -6.5044820 -5.7618804 -5.7618771 -3.3044502 -3.3044478 -3.2771600 -3.2771548 -3.2564581 -3.2564554 -1.5125289 -1.5124764 -1.5107445 -1.5098305 -1.5072776 -1.5064425 -1.5047842 -1.5045753 -1.5037690 -1.5037088 -1.5029524 -1.5029099 -1.5026319 -1.5019603 -1.5013019 -1.5010411 -1.4991791 -1.4980870 -1.4971723 -1.4962606 -0.2362852 -0.0600399 -0.0287245 -0.0015546 0.2604112 0.3019222 0.3449726 0.3542425 0.3971782 0.4387959 0.4495598 0.4843091 0.4891731 0.4921861 0.5037681 0.5063251 0.5176028 0.5518311 0.6357952 0.6742199 0.6989795 0.7015118 0.7032978 0.8644820 0.8965682 0.9380773 0.9430501 1.0976410 1.1066309 1.1082166 1.1916374 1.2178569 1.2873723 1.3823729 1.4408879 1.4422910 1.4615755 1.5069776 1.5127512 1.5377877 1.5567111 1.5684230 1.6559468 1.6573607 1.6752947 1.7323582 1.7842730 1.8298105 1.8411482 1.8647164 1.8696273 1.9001798 1.9748445 1.9772978 1.9926897 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3474.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1852.954 Mflops Seclr4(Backtransform (CPU)) : 0.010 1173.746 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.28744 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141869 -6.5141626 -6.5141530 -6.5141395 -6.5119851 -6.5119822 -6.5116665 -6.5116661 -6.5045511 -6.5045504 -6.5045454 -6.5044820 -5.7618803 -5.7618770 -3.3044522 -3.3044499 -3.2771598 -3.2771546 -3.2564579 -3.2564552 -1.5125205 -1.5124701 -1.5107467 -1.5098361 -1.5072813 -1.5064474 -1.5047706 -1.5045614 -1.5037732 -1.5037113 -1.5029565 -1.5029152 -1.5026304 -1.5019607 -1.5012950 -1.5010345 -1.4991771 -1.4980875 -1.4971702 -1.4962606 -0.2359574 -0.0598488 -0.0284569 -0.0013161 0.2607397 0.3017181 0.3449341 0.3540821 0.3971096 0.4385851 0.4493613 0.4843482 0.4890941 0.4920349 0.5037259 0.5062681 0.5175300 0.5518190 0.6358339 0.6740300 0.6987782 0.7011005 0.7033200 0.8639377 0.8963168 0.9377362 0.9428403 1.0978540 1.1064991 1.1074549 1.1915530 1.2178788 1.2875225 1.3824766 1.4402535 1.4425218 1.4616964 1.5072618 1.5129486 1.5375760 1.5562749 1.5686671 1.6553183 1.6585353 1.6745615 1.7319386 1.7838468 1.8293042 1.8416493 1.8645716 1.8705987 1.9012795 1.9743790 1.9767656 1.9925613 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1812.273 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.28800 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141901 -6.5141640 -6.5141560 -6.5141534 -6.5119851 -6.5119834 -6.5116669 -6.5116661 -6.5045520 -6.5045504 -6.5045499 -6.5044826 -5.7618803 -5.7618769 -3.3044560 -3.3044519 -3.2771597 -3.2771545 -3.2564580 -3.2564553 -1.5125257 -1.5124683 -1.5107797 -1.5098956 -1.5072865 -1.5064604 -1.5047718 -1.5047118 -1.5037844 -1.5037308 -1.5031017 -1.5029673 -1.5026295 -1.5019682 -1.5012941 -1.5010327 -1.4991800 -1.4980881 -1.4971846 -1.4962618 -0.2356293 -0.0596581 -0.0281896 -0.0010775 0.2610675 0.3015073 0.3448946 0.3539293 0.3970275 0.4383692 0.4491604 0.4843792 0.4890123 0.4918897 0.5036784 0.5062105 0.5174533 0.5518048 0.6358728 0.6738299 0.6985721 0.7006922 0.7033418 0.8633908 0.8960636 0.9373954 0.9426281 1.0980676 1.1063686 1.1066929 1.1914662 1.2179036 1.2876613 1.3825770 1.4396126 1.4427465 1.4618219 1.5075287 1.5131398 1.5373225 1.5557315 1.5689003 1.6546820 1.6597075 1.6738236 1.7314773 1.7834144 1.8287569 1.8420897 1.8644801 1.8715629 1.9023813 1.9739042 1.9762106 1.9924059 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3533.932 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.020 593.571 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.28855 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141903 -6.5141642 -6.5141563 -6.5141536 -6.5119851 -6.5119833 -6.5116668 -6.5116661 -6.5045519 -6.5045503 -6.5045498 -6.5044827 -5.7618802 -5.7618768 -3.3044581 -3.3044540 -3.2771595 -3.2771543 -3.2564578 -3.2564551 -1.5125173 -1.5124620 -1.5107820 -1.5099014 -1.5072902 -1.5064653 -1.5047587 -1.5046984 -1.5037886 -1.5037330 -1.5031075 -1.5029712 -1.5026280 -1.5019687 -1.5012871 -1.5010261 -1.4991780 -1.4980886 -1.4971826 -1.4962617 -0.2353004 -0.0594675 -0.0279214 -0.0008386 0.2613963 0.3012897 0.3448550 0.3537860 0.3969556 0.4381485 0.4489630 0.4844032 0.4889330 0.4917594 0.5036348 0.5061529 0.5173803 0.5517925 0.6359121 0.6736436 0.6983765 0.7002868 0.7033643 0.8628456 0.8958087 0.9370551 0.9424137 1.0982819 1.1059324 1.1062427 1.1913885 1.2179313 1.2878128 1.3826770 1.4389683 1.4429781 1.4619517 1.5078114 1.5133344 1.5371092 1.5553025 1.5691450 1.6540519 1.6608772 1.6730922 1.7310663 1.7829788 1.8282533 1.8424728 1.8644496 1.8725260 1.9034888 1.9734462 1.9756802 1.9922624 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1812.273 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.28910 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141905 -6.5141644 -6.5141566 -6.5141539 -6.5119851 -6.5119833 -6.5116668 -6.5116661 -6.5045518 -6.5045503 -6.5045497 -6.5044827 -5.7618800 -5.7618767 -3.3044601 -3.3044561 -3.2771593 -3.2771541 -3.2564576 -3.2564549 -1.5125089 -1.5124557 -1.5107842 -1.5099071 -1.5072939 -1.5064701 -1.5047456 -1.5046850 -1.5037927 -1.5037351 -1.5031133 -1.5029751 -1.5026265 -1.5019691 -1.5012802 -1.5010196 -1.4991760 -1.4980891 -1.4971806 -1.4962617 -0.2349710 -0.0592773 -0.0276528 -0.0005995 0.2617252 0.3010655 0.3448148 0.3536511 0.3968820 0.4379229 0.4487661 0.4844191 0.4888534 0.4916403 0.5035906 0.5060950 0.5173072 0.5517802 0.6359517 0.6734592 0.6981837 0.6998844 0.7033869 0.8623002 0.8955522 0.9367153 0.9421970 1.0984967 1.1051724 1.1061198 1.1913142 1.2179619 1.2879650 1.3827751 1.4383199 1.4432102 1.4620852 1.5080934 1.5135273 1.5368949 1.5548774 1.5693899 1.6534211 1.6620441 1.6723618 1.7306600 1.7825388 1.8277512 1.8427914 1.8644815 1.8734848 1.9045999 1.9729921 1.9751504 1.9921117 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1812.273 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.28965 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141908 -6.5141646 -6.5141569 -6.5141542 -6.5119851 -6.5119833 -6.5116668 -6.5116660 -6.5045517 -6.5045502 -6.5045497 -6.5044828 -5.7618799 -5.7618766 -3.3044622 -3.3044581 -3.2771591 -3.2771539 -3.2564575 -3.2564548 -1.5125005 -1.5124495 -1.5107864 -1.5099129 -1.5072976 -1.5064750 -1.5047326 -1.5046717 -1.5037969 -1.5037372 -1.5031191 -1.5029789 -1.5026250 -1.5019695 -1.5012732 -1.5010130 -1.4991740 -1.4980897 -1.4971786 -1.4962616 -0.2346411 -0.0590873 -0.0273839 -0.0003602 0.2620541 0.3008348 0.3447740 0.3535247 0.3968068 0.4376922 0.4485699 0.4844265 0.4887737 0.4915326 0.5035457 0.5060368 0.5172339 0.5517679 0.6359916 0.6732766 0.6979938 0.6994849 0.7034096 0.8617545 0.8952939 0.9363759 0.9419779 1.0987122 1.1044130 1.1059997 1.1912432 1.2179954 1.2881178 1.3828712 1.4376675 1.4434427 1.4622223 1.5083746 1.5137185 1.5366799 1.5544564 1.5696352 1.6527897 1.6632077 1.6716322 1.7302587 1.7820946 1.8272506 1.8430432 1.8645778 1.8744391 1.9057142 1.9725422 1.9746215 1.9919541 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3533.932 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.29020 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141910 -6.5141648 -6.5141572 -6.5141545 -6.5119850 -6.5119833 -6.5116667 -6.5116660 -6.5045516 -6.5045501 -6.5045496 -6.5044828 -5.7618798 -5.7618765 -3.3044642 -3.3044602 -3.2771589 -3.2771537 -3.2564573 -3.2564546 -1.5124922 -1.5124433 -1.5107886 -1.5099186 -1.5073013 -1.5064798 -1.5047197 -1.5046584 -1.5038010 -1.5037392 -1.5031248 -1.5029827 -1.5026235 -1.5019699 -1.5012662 -1.5010065 -1.4991720 -1.4980902 -1.4971766 -1.4962615 -0.2343106 -0.0588977 -0.0271147 -0.0001207 0.2623832 0.3005976 0.3447326 0.3534066 0.3967299 0.4374565 0.4483742 0.4844250 0.4886938 0.4914367 0.5035001 0.5059784 0.5171606 0.5517554 0.6360319 0.6730957 0.6978068 0.6990883 0.7034324 0.8612084 0.8950339 0.9360368 0.9417566 1.0989284 1.1036542 1.1058826 1.1911755 1.2180317 1.2882713 1.3829653 1.4370116 1.4436756 1.4623625 1.5086550 1.5139080 1.5364639 1.5540393 1.5698807 1.6521578 1.6643678 1.6709037 1.7298626 1.7816464 1.8267515 1.8432270 1.8647396 1.8753889 1.9068316 1.9720965 1.9740933 1.9917900 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2944.944 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.020 593.571 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.29075 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141912 -6.5141649 -6.5141575 -6.5141548 -6.5119850 -6.5119833 -6.5116667 -6.5116660 -6.5045515 -6.5045500 -6.5045495 -6.5044829 -5.7618797 -5.7618764 -3.3044663 -3.3044622 -3.2771587 -3.2771535 -3.2564571 -3.2564544 -1.5124838 -1.5124372 -1.5107907 -1.5099243 -1.5073050 -1.5064846 -1.5047069 -1.5046451 -1.5038051 -1.5037411 -1.5031306 -1.5029865 -1.5026220 -1.5019703 -1.5012592 -1.5009999 -1.4991700 -1.4980908 -1.4971746 -1.4962615 -0.2339796 -0.0587084 -0.0268452 0.0001191 0.2627123 0.3003540 0.3446906 0.3532968 0.3966512 0.4372159 0.4481792 0.4844144 0.4886137 0.4913529 0.5034539 0.5059197 0.5170871 0.5517429 0.6360724 0.6729167 0.6976226 0.6986947 0.7034554 0.8606622 0.8947723 0.9356982 0.9415329 1.0991452 1.1028959 1.1057683 1.1911112 1.2180709 1.2884254 1.3830574 1.4363524 1.4439090 1.4625056 1.5089346 1.5140956 1.5362471 1.5536265 1.5701266 1.6515254 1.6655240 1.6701761 1.7294720 1.7811943 1.8262539 1.8433428 1.8649666 1.8763339 1.9079518 1.9716554 1.9735659 1.9916197 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2944.944 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.020 593.571 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.29130 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141914 -6.5141651 -6.5141578 -6.5141550 -6.5119850 -6.5119833 -6.5116666 -6.5116659 -6.5045514 -6.5045500 -6.5045494 -6.5044830 -5.7618796 -5.7618762 -3.3044683 -3.3044643 -3.2771585 -3.2771533 -3.2564569 -3.2564542 -1.5124755 -1.5124311 -1.5107928 -1.5099300 -1.5073087 -1.5064895 -1.5046942 -1.5046319 -1.5038092 -1.5037428 -1.5031364 -1.5029903 -1.5026205 -1.5019707 -1.5012522 -1.5009933 -1.4991680 -1.4980913 -1.4971725 -1.4962614 -0.2336480 -0.0585194 -0.0265753 0.0003590 0.2630414 0.3001043 0.3446481 0.3531952 0.3965708 0.4369702 0.4479848 0.4843947 0.4885334 0.4912812 0.5034070 0.5058607 0.5170135 0.5517304 0.6361132 0.6727394 0.6974412 0.6983040 0.7034785 0.8601157 0.8945090 0.9353599 0.9413070 1.0993626 1.1021382 1.1056570 1.1910502 1.2181129 1.2885802 1.3831475 1.4356902 1.4441429 1.4626513 1.5092133 1.5142813 1.5360295 1.5532179 1.5703727 1.6508926 1.6666759 1.6694496 1.7290872 1.7807385 1.8257580 1.8433919 1.8652573 1.8772741 1.9090746 1.9712189 1.9730394 1.9914437 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1812.273 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.29185 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141916 -6.5141653 -6.5141580 -6.5141553 -6.5119850 -6.5119833 -6.5116666 -6.5116659 -6.5045513 -6.5045499 -6.5045494 -6.5044830 -5.7618794 -5.7618761 -3.3044703 -3.3044663 -3.2771583 -3.2771531 -3.2564568 -3.2564541 -1.5124673 -1.5124250 -1.5107949 -1.5099357 -1.5073124 -1.5064943 -1.5046816 -1.5046188 -1.5038133 -1.5037445 -1.5031421 -1.5029940 -1.5026190 -1.5019711 -1.5012452 -1.5009868 -1.4991660 -1.4980918 -1.4971705 -1.4962614 -0.2333159 -0.0583307 -0.0263052 0.0005991 0.2633704 0.2998484 0.3446049 0.3531017 0.3964887 0.4367196 0.4477911 0.4843657 0.4884529 0.4912219 0.5033595 0.5058014 0.5169397 0.5517177 0.6361543 0.6725638 0.6972627 0.6979164 0.7035017 0.8595690 0.8942439 0.9350220 0.9410788 1.0995807 1.1013811 1.1055485 1.1909926 1.2181577 1.2887356 1.3832356 1.4350252 1.4443771 1.4627994 1.5094912 1.5144651 1.5358111 1.5528136 1.5706191 1.6502596 1.6678231 1.6687241 1.7287086 1.7802791 1.8252636 1.8433766 1.8656090 1.8782092 1.9101997 1.9707874 1.9725137 1.9912621 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3533.932 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.29240 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141918 -6.5141655 -6.5141583 -6.5141556 -6.5119849 -6.5119833 -6.5116665 -6.5116659 -6.5045512 -6.5045498 -6.5045493 -6.5044831 -5.7618793 -5.7618760 -3.3044724 -3.3044683 -3.2771581 -3.2771529 -3.2564566 -3.2564539 -1.5124590 -1.5124190 -1.5107969 -1.5099413 -1.5073161 -1.5064991 -1.5046692 -1.5046057 -1.5038174 -1.5037461 -1.5031479 -1.5029976 -1.5026174 -1.5019715 -1.5012382 -1.5009802 -1.4991640 -1.4980924 -1.4971685 -1.4962613 -0.2329832 -0.0581423 -0.0260347 0.0008394 0.2636995 0.2995865 0.3445611 0.3530162 0.3964048 0.4364639 0.4475981 0.4843274 0.4883722 0.4911747 0.5033113 0.5057419 0.5168658 0.5517051 0.6361957 0.6723900 0.6970870 0.6975317 0.7035250 0.8590221 0.8939772 0.9346844 0.9408482 1.0997995 1.1006246 1.1054429 1.1909382 1.2182054 1.2888916 1.3833215 1.4343577 1.4446118 1.4629497 1.5097681 1.5146468 1.5355919 1.5524138 1.5708658 1.6496264 1.6679997 1.6689651 1.7283366 1.7798163 1.8247708 1.8433003 1.8660182 1.8791392 1.9113269 1.9703609 1.9719889 1.9910754 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1812.273 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.29295 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141920 -6.5141657 -6.5141586 -6.5141559 -6.5119849 -6.5119833 -6.5116665 -6.5116659 -6.5045511 -6.5045497 -6.5045492 -6.5044831 -5.7618792 -5.7618759 -3.3044744 -3.3044704 -3.2771580 -3.2771527 -3.2564564 -3.2564537 -1.5124508 -1.5124131 -1.5107989 -1.5099470 -1.5073198 -1.5065039 -1.5046568 -1.5045926 -1.5038215 -1.5037475 -1.5031536 -1.5030013 -1.5026159 -1.5019719 -1.5012312 -1.5009736 -1.4991619 -1.4980929 -1.4971665 -1.4962613 -0.2326500 -0.0579544 -0.0257639 0.0010799 0.2640284 0.2993187 0.3445167 0.3529387 0.3963191 0.4362033 0.4474059 0.4842801 0.4882913 0.4911396 0.5032625 0.5056821 0.5167919 0.5516923 0.6362374 0.6722179 0.6969142 0.6971500 0.7035485 0.8584751 0.8937089 0.9343472 0.9406154 1.0998687 1.1000189 1.1053401 1.1908872 1.2182558 1.2890484 1.3834053 1.4336879 1.4448470 1.4631021 1.5100441 1.5148264 1.5353719 1.5520184 1.5711129 1.6489931 1.6672764 1.6701015 1.7279716 1.7793502 1.8242797 1.8431672 1.8664805 1.8800638 1.9124559 1.9699398 1.9714649 1.9908839 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1781.687 Mflops Seclr4(Backtransform (CPU)) : 0.010 1173.746 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.29350 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141880 -6.5141654 -6.5141585 -6.5141550 -6.5119821 -6.5119819 -6.5116654 -6.5116653 -6.5045484 -6.5045479 -6.5045467 -6.5044827 -5.7618791 -5.7618758 -3.3044764 -3.3044718 -3.2771570 -3.2771524 -3.2564549 -3.2564536 -1.5124248 -1.5124008 -1.5107767 -1.5099349 -1.5073135 -1.5065078 -1.5046031 -1.5045629 -1.5038204 -1.5037085 -1.5031516 -1.5030039 -1.5025335 -1.5019349 -1.5011930 -1.5009458 -1.4991386 -1.4980926 -1.4971565 -1.4962608 -0.2323162 -0.0577667 -0.0254924 0.0013206 0.2643577 0.2990455 0.3444717 0.3528700 0.3962317 0.4359377 0.4472150 0.4842292 0.4882207 0.4911185 0.5032129 0.5056224 0.5167283 0.5516883 0.6362819 0.6720489 0.6967444 0.6967713 0.7035731 0.8579295 0.8934389 0.9340141 0.9403845 1.0991166 1.1002419 1.1052404 1.1908450 1.2183138 1.2892117 1.3835058 1.4330193 1.4450827 1.4632621 1.5103192 1.5150139 1.5351516 1.5516382 1.5713618 1.6483598 1.6665543 1.6712339 1.7276304 1.7789616 1.8237911 1.8429971 1.8670180 1.8810786 1.9136321 1.9695397 1.9709650 1.9907153 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 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) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1852.954 Mflops Seclr4(Backtransform (CPU)) : 0.010 1173.746 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.29405 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141882 -6.5141656 -6.5141588 -6.5141553 -6.5119820 -6.5119819 -6.5116653 -6.5116653 -6.5045483 -6.5045478 -6.5045466 -6.5044828 -5.7618789 -5.7618757 -3.3044784 -3.3044738 -3.2771568 -3.2771522 -3.2564547 -3.2564534 -1.5124166 -1.5123948 -1.5107787 -1.5099406 -1.5073172 -1.5065126 -1.5045904 -1.5045500 -1.5038244 -1.5037102 -1.5031573 -1.5030075 -1.5025322 -1.5019353 -1.5011861 -1.5009393 -1.4991367 -1.4980932 -1.4971545 -1.4962607 -0.2319820 -0.0575794 -0.0252210 0.0015615 0.2646864 0.2987665 0.3444261 0.3528080 0.3961423 0.4356672 0.4470243 0.4841647 0.4881394 0.4911065 0.5031628 0.5055621 0.5166540 0.5516754 0.6363242 0.6718802 0.6963956 0.6965772 0.7035968 0.8573822 0.8931672 0.9336775 0.9401472 1.0983618 1.1004627 1.1051433 1.1908006 1.2183699 1.2893698 1.3835853 1.4323452 1.4453188 1.4634180 1.5105932 1.5151889 1.5349301 1.5512523 1.5716094 1.6477265 1.6658333 1.6723574 1.7272808 1.7784889 1.8233034 1.8427623 1.8675739 1.8819922 1.9147645 1.9691297 1.9704428 1.9905157 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 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) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1781.687 Mflops Seclr4(Backtransform (CPU)) : 0.010 1173.746 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.29460 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141884 -6.5141658 -6.5141591 -6.5141555 -6.5119820 -6.5119819 -6.5116653 -6.5116653 -6.5045482 -6.5045478 -6.5045465 -6.5044828 -5.7618788 -5.7618756 -3.3044805 -3.3044759 -3.2771566 -3.2771520 -3.2564546 -3.2564532 -1.5124083 -1.5123889 -1.5107806 -1.5099462 -1.5073209 -1.5065174 -1.5045779 -1.5045372 -1.5038285 -1.5037118 -1.5031630 -1.5030110 -1.5025308 -1.5019358 -1.5011792 -1.5009329 -1.4991347 -1.4980937 -1.4971525 -1.4962606 -0.2316471 -0.0573925 -0.0249493 0.0018026 0.2650148 0.2984820 0.3443799 0.3527537 0.3960512 0.4353917 0.4468343 0.4840922 0.4880579 0.4911056 0.5031119 0.5055016 0.5165796 0.5516624 0.6363667 0.6717133 0.6960229 0.6964129 0.7036207 0.8568350 0.8928938 0.9333413 0.9399076 1.0976077 1.1006842 1.1050492 1.1907594 1.2184287 1.2895284 1.3836625 1.4316692 1.4455552 1.4635755 1.5108662 1.5153615 1.5347079 1.5508713 1.5718573 1.6470932 1.6651134 1.6734735 1.7269398 1.7780133 1.8228173 1.8424844 1.8681683 1.8829000 1.9158979 1.9687257 1.9699215 1.9903123 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1781.687 Mflops Seclr4(Backtransform (CPU)) : 0.010 1173.746 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.29515 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141886 -6.5141660 -6.5141594 -6.5141558 -6.5119820 -6.5119818 -6.5116652 -6.5116652 -6.5045481 -6.5045477 -6.5045464 -6.5044829 -5.7618787 -5.7618755 -3.3044825 -3.3044779 -3.2771564 -3.2771518 -3.2564544 -3.2564530 -1.5124001 -1.5123830 -1.5107826 -1.5099518 -1.5073245 -1.5065222 -1.5045654 -1.5045244 -1.5038325 -1.5037133 -1.5031686 -1.5030145 -1.5025294 -1.5019362 -1.5011723 -1.5009264 -1.4991327 -1.4980943 -1.4971505 -1.4962606 -0.2313117 -0.0572059 -0.0246772 0.0020438 0.2653431 0.2981923 0.3443331 0.3527069 0.3959581 0.4351112 0.4466451 0.4840120 0.4879762 0.4911153 0.5030604 0.5054408 0.5165051 0.5516494 0.6364094 0.6715480 0.6956532 0.6962514 0.7036446 0.8562876 0.8926188 0.9330054 0.9396657 1.0968542 1.1009064 1.1049578 1.1907216 1.2184902 1.2896877 1.3837376 1.4309915 1.4457921 1.4637345 1.5111381 1.5155316 1.5344851 1.5504951 1.5721055 1.6464602 1.6643948 1.6745816 1.7266079 1.7775349 1.8223331 1.8421677 1.8687966 1.8838018 1.9170322 1.9683281 1.9694013 1.9901054 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 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) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1781.687 Mflops Seclr4(Backtransform (CPU)) : 0.010 1173.746 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.29570 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141888 -6.5141662 -6.5141597 -6.5141561 -6.5119820 -6.5119818 -6.5116652 -6.5116652 -6.5045481 -6.5045476 -6.5045464 -6.5044830 -5.7618786 -5.7618754 -3.3044845 -3.3044799 -3.2771562 -3.2771516 -3.2564542 -3.2564529 -1.5123920 -1.5123771 -1.5107844 -1.5099575 -1.5073282 -1.5065270 -1.5045531 -1.5045116 -1.5038365 -1.5037147 -1.5031743 -1.5030179 -1.5025281 -1.5019367 -1.5011654 -1.5009199 -1.4991307 -1.4980948 -1.4971485 -1.4962605 -0.2309758 -0.0570198 -0.0244049 0.0022853 0.2656710 0.2978976 0.3442856 0.3526675 0.3958632 0.4348259 0.4464567 0.4839247 0.4878943 0.4911350 0.5030083 0.5053797 0.5164304 0.5516363 0.6364525 0.6713844 0.6952865 0.6960927 0.7036688 0.8557403 0.8923421 0.9326698 0.9394216 1.0961013 1.1011293 1.1048693 1.1906870 1.2185545 1.2898476 1.3838103 1.4303122 1.4460295 1.4638948 1.5114089 1.5156992 1.5342615 1.5501240 1.5723540 1.6458274 1.6636775 1.6756809 1.7262857 1.7770538 1.8218506 1.8418165 1.8694542 1.8846975 1.9181670 1.9679372 1.9688820 1.9898955 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1852.954 Mflops Seclr4(Backtransform (CPU)) : 0.010 1173.746 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.29626 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141890 -6.5141664 -6.5141599 -6.5141564 -6.5119820 -6.5119818 -6.5116652 -6.5116652 -6.5045480 -6.5045476 -6.5045463 -6.5044830 -5.7618785 -5.7618752 -3.3044865 -3.3044820 -3.2771561 -3.2771514 -3.2564541 -3.2564527 -1.5123838 -1.5123713 -1.5107863 -1.5099631 -1.5073318 -1.5065318 -1.5045409 -1.5044990 -1.5038405 -1.5037159 -1.5031800 -1.5030212 -1.5025267 -1.5019371 -1.5011585 -1.5009135 -1.4991287 -1.4980954 -1.4971465 -1.4962605 -0.2306394 -0.0568340 -0.0241323 0.0025269 0.2659986 0.2975980 0.3442376 0.3526355 0.3957664 0.4345357 0.4462692 0.4838309 0.4878122 0.4911642 0.5029554 0.5053184 0.5163557 0.5516231 0.6364958 0.6712224 0.6949229 0.6959368 0.7036930 0.8551929 0.8920638 0.9323346 0.9391753 1.0953490 1.1013529 1.1047836 1.1906557 1.2186215 1.2900082 1.3838808 1.4296313 1.4462673 1.4640564 1.5116786 1.5158641 1.5340372 1.5497581 1.5726028 1.6451950 1.6629614 1.6767706 1.7259742 1.7765702 1.8213699 1.8414344 1.8701371 1.8855868 1.9193022 1.9675531 1.9683637 1.9896827 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3474.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1852.954 Mflops Seclr4(Backtransform (CPU)) : 0.010 1173.746 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.29681 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141893 -6.5141666 -6.5141602 -6.5141566 -6.5119819 -6.5119818 -6.5116651 -6.5116651 -6.5045479 -6.5045475 -6.5045462 -6.5044831 -5.7618784 -5.7618751 -3.3044886 -3.3044840 -3.2771559 -3.2771512 -3.2564539 -3.2564525 -1.5123757 -1.5123655 -1.5107881 -1.5099687 -1.5073354 -1.5065366 -1.5045288 -1.5044863 -1.5038446 -1.5037171 -1.5031857 -1.5030245 -1.5025253 -1.5019375 -1.5011516 -1.5009070 -1.4991267 -1.4980959 -1.4971444 -1.4962604 -0.2303024 -0.0566486 -0.0238594 0.0027687 0.2663258 0.2972936 0.3441889 0.3526106 0.3956677 0.4342406 0.4460826 0.4837310 0.4877299 0.4912023 0.5029020 0.5052569 0.5162808 0.5516098 0.6365393 0.6710621 0.6945622 0.6957838 0.7037174 0.8546456 0.8917839 0.9319996 0.9389267 1.0945973 1.1015772 1.1047008 1.1906277 1.2186913 1.2901694 1.3839489 1.4289491 1.4465055 1.4642190 1.5119471 1.5160262 1.5338123 1.5493974 1.5728519 1.6445629 1.6622466 1.6778499 1.7256739 1.7760842 1.8208911 1.8410250 1.8708415 1.8864697 1.9204374 1.9671763 1.9678465 1.9894676 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 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) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2895.241 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1852.954 Mflops Seclr4(Backtransform (CPU)) : 0.020 586.873 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.29736 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141895 -6.5141668 -6.5141605 -6.5141569 -6.5119819 -6.5119818 -6.5116651 -6.5116651 -6.5045478 -6.5045474 -6.5045461 -6.5044831 -5.7618782 -5.7618750 -3.3044906 -3.3044860 -3.2771557 -3.2771510 -3.2564537 -3.2564524 -1.5123675 -1.5123598 -1.5107899 -1.5099742 -1.5073390 -1.5065413 -1.5045168 -1.5044738 -1.5038486 -1.5037181 -1.5031914 -1.5030278 -1.5025240 -1.5019380 -1.5011447 -1.5009005 -1.4991247 -1.4980965 -1.4971424 -1.4962604 -0.2299649 -0.0564636 -0.0235862 0.0030106 0.2666525 0.2969847 0.3441396 0.3525927 0.3955671 0.4339407 0.4458969 0.4836257 0.4876474 0.4912488 0.5028478 0.5051951 0.5162058 0.5515965 0.6365832 0.6709034 0.6942047 0.6956335 0.7037419 0.8540983 0.8915023 0.9316649 0.9386759 1.0938462 1.1018022 1.1046207 1.1906030 1.2187637 1.2903313 1.3840147 1.4282656 1.4467442 1.4643828 1.5122144 1.5161855 1.5335867 1.5490421 1.5731013 1.6439314 1.6615331 1.6789178 1.7253859 1.7755958 1.8204142 1.8405913 1.8715639 1.8873459 1.9215724 1.9668070 1.9673303 1.9892505 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 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) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1781.687 Mflops Seclr4(Backtransform (CPU)) : 0.010 1173.746 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.29791 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141897 -6.5141669 -6.5141608 -6.5141572 -6.5119819 -6.5119818 -6.5116651 -6.5116650 -6.5045478 -6.5045474 -6.5045460 -6.5044832 -5.7618781 -5.7618749 -3.3044926 -3.3044880 -3.2771555 -3.2771508 -3.2564536 -3.2564522 -1.5123595 -1.5123541 -1.5107917 -1.5099798 -1.5073427 -1.5065461 -1.5045050 -1.5044613 -1.5038526 -1.5037190 -1.5031970 -1.5030310 -1.5025226 -1.5019384 -1.5011378 -1.5008940 -1.4991228 -1.4980970 -1.4971404 -1.4962603 -0.2296268 -0.0562791 -0.0233126 0.0032527 0.2669787 0.2966716 0.3440897 0.3525818 0.3954645 0.4336359 0.4457120 0.4835156 0.4875646 0.4913030 0.5027930 0.5051331 0.5161306 0.5515831 0.6366273 0.6707463 0.6938502 0.6954861 0.7037665 0.8535511 0.8912190 0.9313305 0.9384229 1.0930958 1.1020279 1.1045435 1.1905815 1.2188389 1.2904938 1.3840781 1.4275808 1.4469833 1.4645475 1.5124804 1.5163418 1.5333605 1.5486923 1.5733510 1.6433003 1.6608209 1.6799732 1.7251111 1.7751051 1.8199392 1.8401361 1.8723013 1.8882153 1.9227069 1.9664456 1.9668151 1.9890316 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1781.687 Mflops Seclr4(Backtransform (CPU)) : 0.010 1173.746 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.29846 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141899 -6.5141671 -6.5141611 -6.5141575 -6.5119819 -6.5119818 -6.5116650 -6.5116650 -6.5045477 -6.5045473 -6.5045459 -6.5044833 -5.7618780 -5.7618748 -3.3044946 -3.3044900 -3.2771553 -3.2771506 -3.2564534 -3.2564520 -1.5123514 -1.5123484 -1.5107934 -1.5099853 -1.5073463 -1.5065509 -1.5044934 -1.5044489 -1.5038566 -1.5037197 -1.5032027 -1.5030342 -1.5025212 -1.5019388 -1.5011309 -1.5008876 -1.4991208 -1.4980976 -1.4971384 -1.4962603 -0.2292882 -0.0560949 -0.0230388 0.0034950 0.2673042 0.2963543 0.3440392 0.3525777 0.3953600 0.4333264 0.4455282 0.4834011 0.4874816 0.4913644 0.5027376 0.5050709 0.5160554 0.5515697 0.6366716 0.6705908 0.6934987 0.6953414 0.7037913 0.8530040 0.8909342 0.9309964 0.9381676 1.0923460 1.1022544 1.1044690 1.1905632 1.2189167 1.2906569 1.3841391 1.4268949 1.4472228 1.4647130 1.5127452 1.5164951 1.5331337 1.5483481 1.5736010 1.6426700 1.6601102 1.6810150 1.7248506 1.7746123 1.8194662 1.8396618 1.8730509 1.8890777 1.9238405 1.9660924 1.9663011 1.9888115 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1781.687 Mflops Seclr4(Backtransform (CPU)) : 0.010 1173.746 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.29901 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141901 -6.5141673 -6.5141614 -6.5141577 -6.5119818 -6.5119818 -6.5116650 -6.5116649 -6.5045476 -6.5045472 -6.5045458 -6.5044833 -5.7618779 -5.7618747 -3.3044966 -3.3044921 -3.2771551 -3.2771505 -3.2564532 -3.2564518 -1.5123434 -1.5123428 -1.5107950 -1.5099909 -1.5073499 -1.5065556 -1.5044819 -1.5044366 -1.5038605 -1.5037203 -1.5032083 -1.5030373 -1.5025198 -1.5019392 -1.5011240 -1.5008811 -1.4991188 -1.4980981 -1.4971364 -1.4962602 -0.2289491 -0.0559112 -0.0227647 0.0037375 0.2676291 0.2960331 0.3439880 0.3525803 0.3952535 0.4330121 0.4453453 0.4832827 0.4873984 0.4914324 0.5026815 0.5050084 0.5159800 0.5515562 0.6367162 0.6704369 0.6931503 0.6951996 0.7038162 0.8524570 0.8906478 0.9306625 0.9379102 1.0915968 1.1024816 1.1043973 1.1905482 1.2189972 1.2908207 1.3841977 1.4262079 1.4474628 1.4648794 1.5130087 1.5166452 1.5329063 1.5480096 1.5738513 1.6420403 1.6594009 1.6820419 1.7246056 1.7741174 1.8189952 1.8391705 1.8738101 1.8899328 1.9249730 1.9657478 1.9657882 1.9885904 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 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) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1781.687 Mflops Seclr4(Backtransform (CPU)) : 0.010 1173.746 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.29956 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141903 -6.5141675 -6.5141617 -6.5141580 -6.5119818 -6.5119818 -6.5116650 -6.5116649 -6.5045475 -6.5045472 -6.5045457 -6.5044834 -5.7618778 -5.7618746 -3.3044986 -3.3044941 -3.2771549 -3.2771503 -3.2564531 -3.2564517 -1.5123373 -1.5123353 -1.5107967 -1.5099964 -1.5073535 -1.5065604 -1.5044706 -1.5044243 -1.5038645 -1.5037207 -1.5032140 -1.5030403 -1.5025184 -1.5019396 -1.5011170 -1.5008746 -1.4991168 -1.4980987 -1.4971344 -1.4962602 -0.2286094 -0.0557279 -0.0224903 0.0039801 0.2679531 0.2957083 0.3439363 0.3525894 0.3951450 0.4326930 0.4451633 0.4831611 0.4873150 0.4915065 0.5026247 0.5049457 0.5159045 0.5515426 0.6367610 0.6702846 0.6928049 0.6950605 0.7038412 0.8519101 0.8903597 0.9303290 0.9376505 1.0908482 1.1027095 1.1043284 1.1905365 1.2190804 1.2909851 1.3842537 1.4255200 1.4477033 1.4650466 1.5132708 1.5167920 1.5326783 1.5476769 1.5741019 1.6414114 1.6586930 1.6830526 1.7243774 1.7736205 1.8185262 1.8386642 1.8745766 1.8907806 1.9261039 1.9652764 1.9654122 1.9883688 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1781.687 Mflops Seclr4(Backtransform (CPU)) : 0.010 1173.746 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.30011 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141905 -6.5141677 -6.5141620 -6.5141583 -6.5119818 -6.5119818 -6.5116650 -6.5116648 -6.5045474 -6.5045471 -6.5045456 -6.5044834 -5.7618777 -5.7618745 -3.3045006 -3.3044961 -3.2771547 -3.2771501 -3.2564529 -3.2564515 -1.5123318 -1.5123274 -1.5107983 -1.5100019 -1.5073571 -1.5065651 -1.5044594 -1.5044121 -1.5038685 -1.5037210 -1.5032196 -1.5030433 -1.5025170 -1.5019401 -1.5011101 -1.5008681 -1.4991148 -1.4980993 -1.4971324 -1.4962602 -0.2282692 -0.0555451 -0.0222157 0.0042229 0.2682763 0.2953800 0.3438839 0.3526050 0.3950345 0.4323693 0.4449824 0.4830366 0.4872314 0.4915863 0.5025673 0.5048828 0.5158290 0.5515289 0.6368061 0.6701338 0.6924626 0.6949243 0.7038664 0.8513634 0.8900700 0.9299957 0.9373887 1.0901003 1.1029382 1.1042623 1.1905280 1.2191662 1.2911501 1.3843073 1.4248311 1.4479441 1.4652144 1.5135315 1.5169354 1.5324497 1.5473502 1.5743528 1.6407833 1.6579866 1.6840456 1.7241673 1.7731216 1.8180593 1.8381445 1.8753485 1.8916207 1.9272331 1.9647657 1.9650858 1.9881471 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2895.241 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1781.687 Mflops Seclr4(Backtransform (CPU)) : 0.010 1173.746 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.30066 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141907 -6.5141679 -6.5141622 -6.5141585 -6.5119818 -6.5119818 -6.5116649 -6.5116648 -6.5045474 -6.5045470 -6.5045455 -6.5044835 -5.7618775 -5.7618744 -3.3045026 -3.3044981 -3.2771546 -3.2771499 -3.2564528 -3.2564513 -1.5123263 -1.5123194 -1.5107999 -1.5100074 -1.5073607 -1.5065699 -1.5044485 -1.5044000 -1.5038724 -1.5037210 -1.5032253 -1.5030462 -1.5025157 -1.5019405 -1.5011032 -1.5008616 -1.4991128 -1.4980998 -1.4971303 -1.4962601 -0.2279285 -0.0553626 -0.0219407 0.0044659 0.2685984 0.2950486 0.3438308 0.3526269 0.3949220 0.4320409 0.4448025 0.4829096 0.4871475 0.4916713 0.5025093 0.5048196 0.5157533 0.5515152 0.6368514 0.6699846 0.6921234 0.6947908 0.7038917 0.8508169 0.8897787 0.9296627 0.9371246 1.0893530 1.1031676 1.1041990 1.1905227 1.2192546 1.2913158 1.3843584 1.4241414 1.4481854 1.4653828 1.5137908 1.5170753 1.5322206 1.5470295 1.5746040 1.6401562 1.6572816 1.6850193 1.7239770 1.7726210 1.8175945 1.8376128 1.8761238 1.8924531 1.9283600 1.9642562 1.9647693 1.9879258 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1781.687 Mflops Seclr4(Backtransform (CPU)) : 0.010 1173.746 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.30121 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141909 -6.5141681 -6.5141625 -6.5141588 -6.5119818 -6.5119817 -6.5116649 -6.5116648 -6.5045473 -6.5045469 -6.5045454 -6.5044836 -5.7618774 -5.7618743 -3.3045046 -3.3045001 -3.2771544 -3.2771497 -3.2564526 -3.2564512 -1.5123209 -1.5123115 -1.5108014 -1.5100129 -1.5073642 -1.5065746 -1.5044377 -1.5043879 -1.5038764 -1.5037210 -1.5032309 -1.5030491 -1.5025143 -1.5019409 -1.5010962 -1.5008552 -1.4991108 -1.4981004 -1.4971283 -1.4962601 -0.2275872 -0.0551807 -0.0216655 0.0047090 0.2689194 0.2947143 0.3437772 0.3526549 0.3948075 0.4317079 0.4446237 0.4827805 0.4870634 0.4917611 0.5024506 0.5047563 0.5156775 0.5515014 0.6368969 0.6698369 0.6917873 0.6946601 0.7039172 0.8502706 0.8894859 0.9293299 0.9368584 1.0886063 1.1033978 1.1041384 1.1905206 1.2193457 1.2914821 1.3844069 1.4234508 1.4484272 1.4655519 1.5140486 1.5172117 1.5319909 1.5467150 1.5748555 1.6395300 1.6565783 1.6859718 1.7238081 1.7721185 1.8171319 1.8370704 1.8769009 1.8932775 1.9294843 1.9637480 1.9644628 1.9877053 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1781.687 Mflops Seclr4(Backtransform (CPU)) : 0.010 1173.746 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.30176 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141911 -6.5141683 -6.5141628 -6.5141591 -6.5119817 -6.5119817 -6.5116649 -6.5116647 -6.5045472 -6.5045469 -6.5045453 -6.5044836 -5.7618773 -5.7618742 -3.3045066 -3.3045021 -3.2771542 -3.2771495 -3.2564524 -3.2564510 -1.5123155 -1.5123036 -1.5108029 -1.5100183 -1.5073678 -1.5065793 -1.5044271 -1.5043759 -1.5038803 -1.5037207 -1.5032365 -1.5030519 -1.5025129 -1.5019413 -1.5010893 -1.5008487 -1.4991087 -1.4981009 -1.4971263 -1.4962600 -0.2272454 -0.0549992 -0.0213899 0.0049522 0.2692391 0.2943773 0.3437229 0.3526890 0.3946909 0.4313703 0.4444459 0.4826497 0.4869790 0.4918552 0.5023912 0.5046927 0.5156016 0.5514875 0.6369427 0.6696908 0.6914542 0.6945321 0.7039428 0.8497245 0.8891914 0.9289975 0.9365900 1.0878603 1.1036287 1.1040805 1.1905217 1.2194394 1.2916490 1.3844528 1.4227595 1.4486694 1.4657214 1.5143049 1.5173443 1.5317607 1.5464069 1.5751073 1.6389049 1.6558765 1.6869014 1.7236624 1.7716143 1.8166715 1.8365183 1.8776781 1.8940937 1.9306055 1.9632409 1.9641670 1.9874860 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 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) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1852.954 Mflops Seclr4(Backtransform (CPU)) : 0.020 586.873 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.30231 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141913 -6.5141685 -6.5141631 -6.5141593 -6.5119817 -6.5119817 -6.5116648 -6.5116647 -6.5045471 -6.5045468 -6.5045452 -6.5044837 -5.7618772 -5.7618740 -3.3045086 -3.3045041 -3.2771540 -3.2771493 -3.2564523 -3.2564508 -1.5123102 -1.5122957 -1.5108043 -1.5100238 -1.5073714 -1.5065841 -1.5044167 -1.5043641 -1.5038843 -1.5037202 -1.5032422 -1.5030546 -1.5025115 -1.5019417 -1.5010823 -1.5008422 -1.4991067 -1.4981015 -1.4971243 -1.4962600 -0.2269031 -0.0548182 -0.0211141 0.0051956 0.2695574 0.2940380 0.3436680 0.3527291 0.3945722 0.4310281 0.4442693 0.4825175 0.4868945 0.4919533 0.5023312 0.5046289 0.5155257 0.5514736 0.6369887 0.6695462 0.6911242 0.6944069 0.7039685 0.8491787 0.8888954 0.9286652 0.9363195 1.0871149 1.1038604 1.1040254 1.1905260 1.2195356 1.2918166 1.3844962 1.4220675 1.4489120 1.4658914 1.5145596 1.5174730 1.5315301 1.5461051 1.5753594 1.6382810 1.6551762 1.6878060 1.7235419 1.7711086 1.8162134 1.8359577 1.8784540 1.8949016 1.9317231 1.9627351 1.9638822 1.9872686 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3474.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1852.954 Mflops Seclr4(Backtransform (CPU)) : 0.010 1173.746 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.30286 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141915 -6.5141687 -6.5141634 -6.5141596 -6.5119817 -6.5119817 -6.5116648 -6.5116646 -6.5045471 -6.5045467 -6.5045451 -6.5044837 -5.7618771 -5.7618739 -3.3045106 -3.3045061 -3.2771538 -3.2771491 -3.2564521 -3.2564507 -1.5123049 -1.5122878 -1.5108057 -1.5100292 -1.5073749 -1.5065888 -1.5044065 -1.5043523 -1.5038882 -1.5037196 -1.5032478 -1.5030573 -1.5025101 -1.5019421 -1.5010754 -1.5008357 -1.4991047 -1.4981021 -1.4971222 -1.4962599 -0.2265603 -0.0546377 -0.0208380 0.0054391 0.2698740 0.2936967 0.3436124 0.3527749 0.3944515 0.4306815 0.4440937 0.4823842 0.4868096 0.4920552 0.5022706 0.5045649 0.5154496 0.5514596 0.6370349 0.6694030 0.6907973 0.6942845 0.7039944 0.8486331 0.8885978 0.9283333 0.9360468 1.0863702 1.1039730 1.1040929 1.1905335 1.2196345 1.2919848 1.3845368 1.4213749 1.4491551 1.4660619 1.5148126 1.5175979 1.5312989 1.5458099 1.5756118 1.6376582 1.6544777 1.6886834 1.7234485 1.7706012 1.8157576 1.8353894 1.8792273 1.8957008 1.9328368 1.9622305 1.9636089 1.9870535 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1852.954 Mflops Seclr4(Backtransform (CPU)) : 0.010 1173.746 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.30341 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141917 -6.5141688 -6.5141637 -6.5141599 -6.5119817 -6.5119816 -6.5116648 -6.5116646 -6.5045470 -6.5045467 -6.5045450 -6.5044838 -5.7618770 -5.7618738 -3.3045126 -3.3045081 -3.2771536 -3.2771489 -3.2564519 -3.2564505 -1.5122997 -1.5122800 -1.5108071 -1.5100346 -1.5073785 -1.5065935 -1.5043965 -1.5043405 -1.5038921 -1.5037187 -1.5032534 -1.5030599 -1.5025087 -1.5019424 -1.5010684 -1.5008292 -1.4991027 -1.4981026 -1.4971202 -1.4962599 -0.2262169 -0.0544576 -0.0205617 0.0056828 0.2701889 0.2933536 0.3435562 0.3528265 0.3943286 0.4303303 0.4439193 0.4822501 0.4867246 0.4921604 0.5022093 0.5045006 0.5153735 0.5514455 0.6370814 0.6692614 0.6904736 0.6941649 0.7040204 0.8480879 0.8882987 0.9280016 0.9357720 1.0856261 1.1039233 1.1043261 1.1905442 1.2197359 1.2921537 1.3845748 1.4206816 1.4493986 1.4662327 1.5150641 1.5177186 1.5310673 1.5455214 1.5758645 1.6370367 1.6537808 1.6895315 1.7233846 1.7700923 1.8153042 1.8348140 1.8799966 1.8964913 1.9339459 1.9617272 1.9633477 1.9868414 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1781.687 Mflops Seclr4(Backtransform (CPU)) : 0.010 1173.746 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.30396 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141919 -6.5141690 -6.5141640 -6.5141601 -6.5119817 -6.5119816 -6.5116647 -6.5116645 -6.5045469 -6.5045466 -6.5045449 -6.5044839 -5.7618768 -5.7618737 -3.3045146 -3.3045101 -3.2771534 -3.2771488 -3.2564518 -3.2564503 -1.5122945 -1.5122722 -1.5108084 -1.5100400 -1.5073820 -1.5065982 -1.5043867 -1.5043289 -1.5038960 -1.5037176 -1.5032590 -1.5030624 -1.5025073 -1.5019428 -1.5010614 -1.5008227 -1.4991007 -1.4981032 -1.4971182 -1.4962598 -0.2258730 -0.0542781 -0.0202851 0.0059267 0.2705017 0.2930092 0.3434994 0.3528835 0.3942037 0.4299748 0.4437460 0.4821153 0.4866393 0.4922686 0.5021475 0.5044362 0.5152973 0.5514314 0.6371281 0.6691212 0.6901529 0.6940480 0.7040465 0.8475429 0.8879979 0.9276702 0.9354950 1.0848827 1.1038764 1.1045601 1.1905581 1.2198398 1.2923231 1.3846101 1.4199877 1.4496425 1.4664039 1.5153138 1.5178352 1.5308352 1.5452397 1.5761176 1.6364166 1.6530856 1.6903478 1.7233522 1.7695820 1.8148533 1.8342324 1.8807609 1.8972728 1.9350498 1.9612252 1.9630989 1.9866328 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1852.954 Mflops Seclr4(Backtransform (CPU)) : 0.020 586.873 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.30452 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141921 -6.5141692 -6.5141642 -6.5141604 -6.5119817 -6.5119816 -6.5116647 -6.5116645 -6.5045468 -6.5045465 -6.5045448 -6.5044839 -5.7618767 -5.7618736 -3.3045166 -3.3045121 -3.2771532 -3.2771486 -3.2564516 -3.2564502 -1.5122894 -1.5122644 -1.5108097 -1.5100454 -1.5073855 -1.5066029 -1.5043772 -1.5043174 -1.5038999 -1.5037163 -1.5032646 -1.5030648 -1.5025059 -1.5019432 -1.5010545 -1.5008162 -1.4990987 -1.4981038 -1.4971161 -1.4962598 -0.2255286 -0.0540990 -0.0200082 0.0061706 0.2708123 0.2926638 0.3434419 0.3529460 0.3940766 0.4296148 0.4435739 0.4819802 0.4865537 0.4923798 0.5020849 0.5043716 0.5152210 0.5514171 0.6371750 0.6689825 0.6898353 0.6939338 0.7040728 0.8469982 0.8876957 0.9273390 0.9352159 1.0841400 1.1038321 1.1047949 1.1905751 1.2199463 1.2924932 1.3846427 1.4192934 1.4498869 1.4665753 1.5155618 1.5179475 1.5306027 1.5449648 1.5763709 1.6357979 1.6523921 1.6911300 1.7233538 1.7690703 1.8144048 1.8336450 1.8815190 1.8980451 1.9361480 1.9607246 1.9628631 1.9864285 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3893.362 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1868.814 Mflops Seclr4(Backtransform (CPU)) : 0.010 1180.434 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.30507 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141944 -6.5141694 -6.5141645 -6.5141615 -6.5119823 -6.5119817 -6.5116664 -6.5116647 -6.5045490 -6.5045467 -6.5045464 -6.5044850 -5.7618766 -5.7618735 -3.3045192 -3.3045141 -3.2771532 -3.2771484 -3.2564514 -3.2564512 -1.5122888 -1.5122567 -1.5108158 -1.5100507 -1.5073890 -1.5066130 -1.5043764 -1.5043059 -1.5039122 -1.5037498 -1.5032702 -1.5030672 -1.5025306 -1.5019436 -1.5010475 -1.5008137 -1.4991570 -1.4981043 -1.4971168 -1.4962597 -0.2251839 -0.0539205 -0.0197310 0.0064147 0.2711204 0.2923178 0.3433838 0.3530139 0.3939424 0.4292484 0.4434015 0.4818419 0.4864679 0.4924904 0.5020218 0.5043042 0.5151436 0.5514029 0.6372221 0.6688451 0.6895208 0.6938186 0.7040992 0.8464535 0.8873874 0.9270081 0.9349347 1.0833979 1.1037836 1.1050266 1.1905953 1.2200520 1.2926618 1.3846725 1.4185985 1.4501107 1.4667470 1.5158079 1.5180554 1.5303697 1.5446970 1.5766222 1.6351806 1.6517004 1.6918757 1.7233916 1.7685514 1.8139589 1.8330476 1.8822693 1.8988080 1.9372305 1.9602253 1.9626369 1.9862099 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 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) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5005.752 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.010 1180.434 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.30562 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141946 -6.5141696 -6.5141648 -6.5141617 -6.5119822 -6.5119817 -6.5116663 -6.5116646 -6.5045489 -6.5045467 -6.5045464 -6.5044850 -5.7618765 -5.7618734 -3.3045212 -3.3045161 -3.2771531 -3.2771482 -3.2564513 -3.2564510 -1.5122838 -1.5122490 -1.5108170 -1.5100561 -1.5073926 -1.5066176 -1.5043679 -1.5042946 -1.5039160 -1.5037476 -1.5032758 -1.5030694 -1.5025292 -1.5019440 -1.5010406 -1.5008072 -1.4991551 -1.4981049 -1.4971147 -1.4962597 -0.2248384 -0.0537425 -0.0194536 0.0066589 0.2714256 0.2919716 0.3433251 0.3530869 0.3938110 0.4288798 0.4432318 0.4817065 0.4863818 0.4926065 0.5019580 0.5042391 0.5150673 0.5513885 0.6372694 0.6687093 0.6892095 0.6937099 0.7041258 0.8459096 0.8870820 0.9266775 0.9346513 1.0826564 1.1037447 1.1052630 1.1906186 1.2201635 1.2928331 1.3846995 1.4179032 1.4503559 1.4669190 1.5160522 1.5181588 1.5301364 1.5444363 1.5768761 1.6345650 1.6510105 1.6925824 1.7234680 1.7680371 1.8135157 1.8324505 1.8830117 1.8995612 1.9383148 1.9597273 1.9624287 1.9860164 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5005.752 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2595.575 Mflops Seclr4(Backtransform (CPU)) : 0.010 1180.434 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.30617 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141948 -6.5141698 -6.5141651 -6.5141620 -6.5119822 -6.5119817 -6.5116663 -6.5116646 -6.5045488 -6.5045466 -6.5045463 -6.5044851 -5.7618764 -5.7618733 -3.3045232 -3.3045181 -3.2771529 -3.2771480 -3.2564511 -3.2564508 -1.5122789 -1.5122413 -1.5108182 -1.5100614 -1.5073961 -1.5066223 -1.5043597 -1.5042834 -1.5039199 -1.5037451 -1.5032814 -1.5030716 -1.5025278 -1.5019443 -1.5010336 -1.5008007 -1.4991532 -1.4981055 -1.4971127 -1.4962596 -0.2244924 -0.0535650 -0.0191759 0.0069033 0.2717276 0.2916258 0.3432657 0.3531650 0.3936775 0.4285070 0.4430634 0.4815713 0.4862955 0.4927248 0.5018936 0.5041739 0.5149908 0.5513741 0.6373170 0.6685749 0.6889012 0.6936039 0.7041525 0.8453660 0.8867752 0.9263471 0.9343659 1.0819157 1.1037084 1.1055001 1.1906451 1.2202775 1.2930051 1.3847238 1.4172074 1.4506015 1.4670910 1.5162946 1.5182576 1.5299027 1.5441828 1.5771304 1.6339510 1.6503224 1.6932479 1.7235850 1.7675216 1.8130751 1.8318491 1.8837448 1.9003046 1.9393910 1.9592308 1.9622352 1.9858296 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.190 2458.966 Mflops Seclr4(Backtransform (CPU)) : 0.010 1180.434 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.30672 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141950 -6.5141700 -6.5141654 -6.5141623 -6.5119822 -6.5119816 -6.5116663 -6.5116646 -6.5045487 -6.5045465 -6.5045462 -6.5044851 -5.7618763 -5.7618732 -3.3045251 -3.3045201 -3.2771527 -3.2771478 -3.2564509 -3.2564507 -1.5122740 -1.5122336 -1.5108193 -1.5100667 -1.5073996 -1.5066270 -1.5043517 -1.5042722 -1.5039238 -1.5037423 -1.5032870 -1.5030737 -1.5025265 -1.5019447 -1.5010266 -1.5007943 -1.4991513 -1.4981061 -1.4971107 -1.4962596 -0.2241459 -0.0533880 -0.0188979 0.0071478 0.2720261 0.2912807 0.3432057 0.3532480 0.3935419 0.4281300 0.4428962 0.4814363 0.4862089 0.4928450 0.5018286 0.5041085 0.5149144 0.5513596 0.6373647 0.6684419 0.6885961 0.6935006 0.7041794 0.8448229 0.8864668 0.9260170 0.9340784 1.0811756 1.1036749 1.1057381 1.1906746 1.2203941 1.2931777 1.3847451 1.4165113 1.4508475 1.4672633 1.5165351 1.5183517 1.5296686 1.5439366 1.5773850 1.6333388 1.6496363 1.6938702 1.7237447 1.7670049 1.8126374 1.8312438 1.8844676 1.9010380 1.9404583 1.9587357 1.9620568 1.9856503 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 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) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3893.362 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1796.937 Mflops Seclr4(Backtransform (CPU)) : 0.010 1180.434 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.30727 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141952 -6.5141701 -6.5141657 -6.5141625 -6.5119822 -6.5119816 -6.5116662 -6.5116645 -6.5045486 -6.5045464 -6.5045461 -6.5044852 -5.7618762 -5.7618731 -3.3045271 -3.3045220 -3.2771525 -3.2771476 -3.2564508 -3.2564505 -1.5122691 -1.5122260 -1.5108204 -1.5100720 -1.5074030 -1.5066316 -1.5043440 -1.5042612 -1.5039277 -1.5037393 -1.5032925 -1.5030757 -1.5025251 -1.5019451 -1.5010196 -1.5007878 -1.4991494 -1.4981066 -1.4971086 -1.4962596 -0.2237988 -0.0532116 -0.0186197 0.0073924 0.2723206 0.2909371 0.3431450 0.3533359 0.3934040 0.4277488 0.4427303 0.4813017 0.4861221 0.4929671 0.5017630 0.5040428 0.5148379 0.5513450 0.6374127 0.6683104 0.6882941 0.6934001 0.7042064 0.8442801 0.8861568 0.9256872 0.9337888 1.0804362 1.1036440 1.1059768 1.1907073 1.2205131 1.2933510 1.3847636 1.4158147 1.4510940 1.4674356 1.5167735 1.5184409 1.5294342 1.5436979 1.5776398 1.6327284 1.6489520 1.6944472 1.7239489 1.7664871 1.8122025 1.8306349 1.8851792 1.9017611 1.9415157 1.9582420 1.9618943 1.9854796 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3504.026 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1868.814 Mflops Seclr4(Backtransform (CPU)) : 0.010 1180.434 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.30782 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141954 -6.5141703 -6.5141659 -6.5141628 -6.5119822 -6.5119816 -6.5116662 -6.5116645 -6.5045486 -6.5045464 -6.5045461 -6.5044853 -5.7618760 -5.7618730 -3.3045291 -3.3045240 -3.2771523 -3.2771474 -3.2564506 -3.2564503 -1.5122643 -1.5122184 -1.5108214 -1.5100772 -1.5074065 -1.5066362 -1.5043366 -1.5042502 -1.5039315 -1.5037359 -1.5032981 -1.5030777 -1.5025237 -1.5019454 -1.5010126 -1.5007813 -1.4991475 -1.4981072 -1.4971066 -1.4962595 -0.2234513 -0.0530358 -0.0183412 0.0076371 0.2726105 0.2905955 0.3430836 0.3534285 0.3932640 0.4273636 0.4425656 0.4811675 0.4860350 0.4930908 0.5016968 0.5039770 0.5147614 0.5513303 0.6374609 0.6681802 0.6879953 0.6933023 0.7042335 0.8437378 0.8858454 0.9253576 0.9334971 1.0796974 1.1036157 1.1062164 1.1907432 1.2206345 1.2935249 1.3847792 1.4151179 1.4513409 1.4676080 1.5170099 1.5185253 1.5291995 1.5434666 1.5778950 1.6321199 1.6482697 1.6949776 1.7241989 1.7659682 1.8117706 1.8300228 1.8858786 1.9024737 1.9425622 1.9577498 1.9617480 1.9853186 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2920.022 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3893.362 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1796.937 Mflops Seclr4(Backtransform (CPU)) : 0.010 1180.434 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.30837 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141956 -6.5141705 -6.5141662 -6.5141631 -6.5119821 -6.5119816 -6.5116661 -6.5116645 -6.5045485 -6.5045463 -6.5045460 -6.5044853 -5.7618759 -5.7618729 -3.3045310 -3.3045260 -3.2771521 -3.2771473 -3.2564504 -3.2564502 -1.5122596 -1.5122108 -1.5108224 -1.5100825 -1.5074100 -1.5066409 -1.5043295 -1.5042394 -1.5039354 -1.5037323 -1.5033037 -1.5030795 -1.5025222 -1.5019458 -1.5010057 -1.5007748 -1.4991456 -1.4981078 -1.4971046 -1.4962595 -0.2231032 -0.0528605 -0.0180625 0.0078820 0.2728953 0.2902567 0.3430217 0.3535257 0.3931218 0.4269743 0.4424023 0.4810339 0.4859476 0.4932161 0.5016300 0.5039111 0.5146848 0.5513156 0.6375092 0.6680514 0.6876995 0.6932071 0.7042608 0.8431960 0.8855325 0.9250283 0.9332034 1.0789594 1.1035901 1.1064568 1.1907821 1.2207585 1.2936994 1.3847919 1.4144208 1.4515883 1.4677804 1.5172441 1.5186047 1.5289645 1.5432430 1.5781505 1.6315133 1.6475895 1.6954601 1.7244959 1.7654483 1.8113417 1.8294078 1.8865651 1.9031756 1.9435965 1.9572591 1.9616187 1.9851684 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 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) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3827.468 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1837.185 Mflops Seclr4(Backtransform (CPU)) : 0.020 583.539 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.30892 MATRIX SIZE 701 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141813 -6.5141707 -6.5141643 -6.5141567 -6.5119816 -6.5119811 -6.5116659 -6.5116638 -6.5045479 -6.5045458 -6.5045456 -6.5044853 -5.7618758 -5.7618727 -3.3045330 -3.3045267 -3.2771519 -3.2771470 -3.2564502 -3.2564500 -1.5122031 -1.5121976 -1.5107505 -1.5100580 -1.5073776 -1.5066409 -1.5042171 -1.5041979 -1.5039386 -1.5037195 -1.5033076 -1.5030812 -1.5025204 -1.5019457 -1.5009977 -1.5007127 -1.4991402 -1.4981081 -1.4970993 -1.4962560 -0.2227528 -0.0526856 -0.0177830 0.0081286 0.2731744 0.2899213 0.3429591 0.3536282 0.3929792 0.4265812 0.4422406 0.4809010 0.4858650 0.4933428 0.5015626 0.5038462 0.5146084 0.5513014 0.6375750 0.6679251 0.6874070 0.6931164 0.7042903 0.8426547 0.8852203 0.9246999 0.9329085 1.0782220 1.1035712 1.1067023 1.1908402 1.2208969 1.2938791 1.3848019 1.4137246 1.4518386 1.4679529 1.5174792 1.5186833 1.5287314 1.5430282 1.5784076 1.6309127 1.6469113 1.6958939 1.7248407 1.7649365 1.8109169 1.8287903 1.8872469 1.9038743 1.9446188 1.9567959 1.9615609 1.9850683 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3827.468 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1837.185 Mflops Seclr4(Backtransform (CPU)) : 0.010 1167.077 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.30947 MATRIX SIZE 701 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141815 -6.5141709 -6.5141646 -6.5141570 -6.5119816 -6.5119811 -6.5116659 -6.5116638 -6.5045478 -6.5045458 -6.5045455 -6.5044854 -5.7618757 -5.7618726 -3.3045350 -3.3045287 -3.2771517 -3.2771469 -3.2564500 -3.2564498 -1.5121956 -1.5121936 -1.5107511 -1.5100633 -1.5073812 -1.5066456 -1.5042120 -1.5041873 -1.5039425 -1.5037142 -1.5033131 -1.5030828 -1.5025190 -1.5019460 -1.5009907 -1.5007062 -1.4991383 -1.4981087 -1.4970973 -1.4962559 -0.2224036 -0.0525115 -0.0175038 0.0083737 0.2734471 0.2895903 0.3428958 0.3537343 0.3928326 0.4261839 0.4420799 0.4807687 0.4857771 0.4934708 0.5014946 0.5037799 0.5145319 0.5512865 0.6376237 0.6677990 0.6871175 0.6930266 0.7043179 0.8421138 0.8849044 0.9243711 0.9326107 1.0774853 1.1035508 1.1069443 1.1908852 1.2210256 1.2940549 1.3848086 1.4130270 1.4520868 1.4681252 1.5177090 1.5187524 1.5284959 1.5428200 1.5786637 1.6303103 1.6462351 1.6962790 1.7252328 1.7644147 1.8104944 1.8281701 1.8879044 1.9045543 1.9456247 1.9563080 1.9614679 1.9849441 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2870.601 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3827.468 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1837.185 Mflops Seclr4(Backtransform (CPU)) : 0.010 1167.077 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.31002 MATRIX SIZE 701 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141817 -6.5141711 -6.5141648 -6.5141572 -6.5119816 -6.5119811 -6.5116658 -6.5116637 -6.5045477 -6.5045457 -6.5045455 -6.5044854 -5.7618756 -5.7618725 -3.3045369 -3.3045306 -3.2771515 -3.2771467 -3.2564499 -3.2564497 -1.5121896 -1.5121882 -1.5107517 -1.5100685 -1.5073848 -1.5066502 -1.5042072 -1.5041769 -1.5039463 -1.5037086 -1.5033186 -1.5030844 -1.5025176 -1.5019464 -1.5009837 -1.5006997 -1.4991364 -1.4981093 -1.4970952 -1.4962559 -0.2220540 -0.0523380 -0.0172243 0.0086189 0.2737123 0.2892645 0.3428319 0.3538447 0.3926837 0.4257828 0.4419205 0.4806372 0.4856888 0.4935998 0.5014260 0.5037133 0.5144554 0.5512715 0.6376726 0.6676742 0.6868312 0.6929396 0.7043456 0.8415735 0.8845870 0.9240426 0.9323109 1.0767493 1.1035330 1.1071872 1.1909333 1.2211567 1.2942313 1.3848124 1.4123290 1.4523355 1.4682975 1.5179365 1.5188163 1.5282601 1.5426196 1.5789201 1.6297102 1.6455611 1.6966154 1.7256721 1.7638919 1.8100752 1.8275476 1.8885465 1.9052230 1.9466144 1.9558218 1.9613936 1.9848351 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3827.468 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1837.185 Mflops Seclr4(Backtransform (CPU)) : 0.010 1167.077 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.31057 MATRIX SIZE 701 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141820 -6.5141712 -6.5141651 -6.5141575 -6.5119816 -6.5119811 -6.5116658 -6.5116637 -6.5045476 -6.5045456 -6.5045454 -6.5044855 -5.7618755 -5.7618724 -3.3045389 -3.3045326 -3.2771514 -3.2771465 -3.2564497 -3.2564495 -1.5121857 -1.5121807 -1.5107522 -1.5100738 -1.5073883 -1.5066549 -1.5042028 -1.5041666 -1.5039501 -1.5037026 -1.5033242 -1.5030858 -1.5025162 -1.5019467 -1.5009767 -1.5006933 -1.4991345 -1.4981099 -1.4970932 -1.4962559 -0.2217038 -0.0521650 -0.0169446 0.0088641 0.2739693 0.2889451 0.3427674 0.3539594 0.3925326 0.4253778 0.4417626 0.4805065 0.4856003 0.4937300 0.5013568 0.5036467 0.5143789 0.5512565 0.6377217 0.6675508 0.6865480 0.6928552 0.7043735 0.8410336 0.8842682 0.9237145 0.9320090 1.0760140 1.1035179 1.1074309 1.1909844 1.2212902 1.2944083 1.3848131 1.4116309 1.4525846 1.4684697 1.5181615 1.5188750 1.5280241 1.5424270 1.5791768 1.6291123 1.6448892 1.6969039 1.7261578 1.7633682 1.8096595 1.8269231 1.8891722 1.9058801 1.9475862 1.9553371 1.9613387 1.9847429 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3827.468 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1837.185 Mflops Seclr4(Backtransform (CPU)) : 0.010 1167.077 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.31112 MATRIX SIZE 701 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141822 -6.5141714 -6.5141654 -6.5141578 -6.5119815 -6.5119811 -6.5116658 -6.5116637 -6.5045475 -6.5045455 -6.5045453 -6.5044856 -5.7618754 -5.7618723 -3.3045408 -3.3045346 -3.2771512 -3.2771463 -3.2564495 -3.2564494 -1.5121818 -1.5121733 -1.5107527 -1.5100790 -1.5073918 -1.5066595 -1.5041987 -1.5041564 -1.5039539 -1.5036963 -1.5033297 -1.5030871 -1.5025148 -1.5019471 -1.5009697 -1.5006868 -1.4991326 -1.4981104 -1.4970912 -1.4962558 -0.2213532 -0.0519926 -0.0166646 0.0091095 0.2742170 0.2886333 0.3427021 0.3540781 0.3923792 0.4249691 0.4416060 0.4803767 0.4855115 0.4938611 0.5012870 0.5035798 0.5143025 0.5512414 0.6377710 0.6674288 0.6862680 0.6927734 0.7044015 0.8404943 0.8839479 0.9233865 0.9317052 1.0752794 1.1035053 1.1076754 1.1910386 1.2214261 1.2945860 1.3848107 1.4109326 1.4528342 1.4686417 1.5183842 1.5189283 1.5277879 1.5422422 1.5794339 1.6285168 1.6442195 1.6971458 1.7266885 1.7628437 1.8092474 1.8262966 1.8897810 1.9065255 1.9485381 1.9548540 1.9613036 1.9846693 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3893.362 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1868.814 Mflops Seclr4(Backtransform (CPU)) : 0.010 1180.434 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.31167 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141826 -6.5141724 -6.5141723 -6.5141583 -6.5119875 -6.5119847 -6.5116657 -6.5116637 -6.5045492 -6.5045486 -6.5045472 -6.5044884 -5.7618753 -5.7618722 -3.3045437 -3.3045366 -3.2771512 -3.2771468 -3.2564499 -3.2564496 -1.5121900 -1.5121662 -1.5108258 -1.5101379 -1.5073954 -1.5066651 -1.5041953 -1.5041465 -1.5039681 -1.5036991 -1.5034134 -1.5031049 -1.5025139 -1.5019537 -1.5009811 -1.5007258 -1.4991307 -1.4981111 -1.4972754 -1.4962601 -0.2210020 -0.0518212 -0.0163845 0.0093549 0.2744539 0.2883302 0.3426354 0.3542001 0.3922228 0.4245548 0.4414484 0.4802474 0.4854222 0.4939924 0.5012166 0.5035098 0.5142248 0.5512251 0.6378199 0.6673079 0.6859845 0.6926903 0.7044272 0.8399555 0.8836259 0.9230573 0.9313982 1.0745425 1.1034951 1.1079208 1.1910905 1.2215549 1.2947640 1.3848052 1.4102196 1.4530755 1.4688135 1.5185714 1.5189625 1.5275435 1.5420640 1.5796882 1.6279203 1.6435500 1.6973145 1.7272016 1.7622827 1.8088383 1.8256476 1.8903682 1.9071514 1.9494606 1.9543537 1.9612875 1.9845882 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3893.362 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1868.814 Mflops Seclr4(Backtransform (CPU)) : 0.010 1180.434 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.31222 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141828 -6.5141726 -6.5141725 -6.5141586 -6.5119875 -6.5119847 -6.5116657 -6.5116636 -6.5045492 -6.5045486 -6.5045471 -6.5044885 -5.7618752 -5.7618721 -3.3045456 -3.3045385 -3.2771510 -3.2771466 -3.2564497 -3.2564494 -1.5121864 -1.5121588 -1.5108261 -1.5101431 -1.5073990 -1.5066697 -1.5041919 -1.5041366 -1.5039719 -1.5036920 -1.5034189 -1.5031061 -1.5025125 -1.5019540 -1.5009742 -1.5007194 -1.4991287 -1.4981116 -1.4972737 -1.4962601 -0.2206503 -0.0516500 -0.0161040 0.0096005 0.2746789 0.2880377 0.3425689 0.3543267 0.3920649 0.4241386 0.4412947 0.4801194 0.4853328 0.4941251 0.5011457 0.5034427 0.5141485 0.5512099 0.6378695 0.6671885 0.6857108 0.6926138 0.7044555 0.8394174 0.8833027 0.9227299 0.9310903 1.0738093 1.1034877 1.1081671 1.1911508 1.2216955 1.2949429 1.3847966 1.4095210 1.4533259 1.4689851 1.5187889 1.5190052 1.5273071 1.5418949 1.5799458 1.6273296 1.6428849 1.6974659 1.7278189 1.7617567 1.8084338 1.8250177 1.8909407 1.9077728 1.9503666 1.9538740 1.9612940 1.9845585 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3893.362 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1868.814 Mflops Seclr4(Backtransform (CPU)) : 0.020 590.217 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.31278 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141830 -6.5141728 -6.5141728 -6.5141589 -6.5119875 -6.5119847 -6.5116656 -6.5116636 -6.5045491 -6.5045485 -6.5045471 -6.5044885 -5.7618751 -5.7618720 -3.3045476 -3.3045405 -3.2771508 -3.2771464 -3.2564496 -3.2564492 -1.5121829 -1.5121515 -1.5108263 -1.5101483 -1.5074025 -1.5066743 -1.5041889 -1.5041269 -1.5039757 -1.5036846 -1.5034244 -1.5031071 -1.5025111 -1.5019543 -1.5009673 -1.5007130 -1.4991268 -1.4981122 -1.4972720 -1.4962600 -0.2202981 -0.0514796 -0.0158233 0.0098462 0.2748903 0.2877574 0.3425017 0.3544571 0.3919048 0.4237188 0.4411424 0.4799922 0.4852431 0.4942584 0.5010742 0.5033753 0.5140723 0.5511946 0.6379193 0.6670703 0.6854402 0.6925400 0.7044840 0.8388798 0.8829781 0.9224029 0.9307805 1.0730768 1.1034829 1.1084141 1.1912140 1.2218384 1.2951224 1.3847849 1.4088222 1.4535768 1.4691564 1.5190038 1.5190426 1.5270706 1.5417337 1.5802038 1.6267416 1.6422221 1.6975762 1.7284750 1.7612301 1.8080332 1.8243863 1.8914940 1.9083819 1.9512466 1.9533959 1.9613220 1.9845537 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2920.022 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3893.362 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1868.814 Mflops Seclr4(Backtransform (CPU)) : 0.010 1180.434 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.31333 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141832 -6.5141731 -6.5141730 -6.5141591 -6.5119875 -6.5119847 -6.5116656 -6.5116636 -6.5045490 -6.5045484 -6.5045470 -6.5044886 -5.7618750 -5.7618719 -3.3045495 -3.3045425 -3.2771507 -3.2771462 -3.2564494 -3.2564491 -1.5121794 -1.5121442 -1.5108264 -1.5101535 -1.5074060 -1.5066789 -1.5041863 -1.5041173 -1.5039795 -1.5036770 -1.5034300 -1.5031079 -1.5025096 -1.5019545 -1.5009604 -1.5007066 -1.4991249 -1.4981128 -1.4972703 -1.4962600 -0.2199454 -0.0513097 -0.0155424 0.0100919 0.2750863 0.2874910 0.3424338 0.3545912 0.3917424 0.4232954 0.4409915 0.4798660 0.4851531 0.4943924 0.5010022 0.5033078 0.5139962 0.5511792 0.6379693 0.6669534 0.6851727 0.6924689 0.7045126 0.8383429 0.8826520 0.9220762 0.9304687 1.0723450 1.1034806 1.1086621 1.1912803 1.2219837 1.2953025 1.3847700 1.4081233 1.4538280 1.4693275 1.5190746 1.5192160 1.5268340 1.5415804 1.5804620 1.6261564 1.6415617 1.6976478 1.7291675 1.7607027 1.8076368 1.8237535 1.8920274 1.9089784 1.9520983 1.9529197 1.9613722 1.9845761 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3893.362 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1796.937 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.31388 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141834 -6.5141734 -6.5141732 -6.5141594 -6.5119875 -6.5119847 -6.5116655 -6.5116635 -6.5045489 -6.5045484 -6.5045469 -6.5044887 -5.7618749 -5.7618717 -3.3045515 -3.3045444 -3.2771505 -3.2771461 -3.2564492 -3.2564489 -1.5121760 -1.5121369 -1.5108265 -1.5101586 -1.5074095 -1.5066835 -1.5041839 -1.5041078 -1.5039833 -1.5036690 -1.5034355 -1.5031087 -1.5025082 -1.5019548 -1.5009535 -1.5007002 -1.4991230 -1.4981134 -1.4972687 -1.4962600 -0.2195921 -0.0511405 -0.0152613 0.0103378 0.2752652 0.2872405 0.3423653 0.3547290 0.3915777 0.4228686 0.4408420 0.4797408 0.4850628 0.4945268 0.5009297 0.5032402 0.5139202 0.5511637 0.6380195 0.6668377 0.6849084 0.6924004 0.7045414 0.8378066 0.8823245 0.9217497 0.9301550 1.0716139 1.1034808 1.1089109 1.1913495 1.2221313 1.2954833 1.3847520 1.4074243 1.4540798 1.4694983 1.5191012 1.5194254 1.5265973 1.5414350 1.5807206 1.6255738 1.6409037 1.6976831 1.7298937 1.7601747 1.8072447 1.8231195 1.8925405 1.9095621 1.9524451 1.9529194 1.9614449 1.9846283 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3504.026 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1868.814 Mflops Seclr4(Backtransform (CPU)) : 0.010 1180.434 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.31443 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141837 -6.5141736 -6.5141733 -6.5141597 -6.5119874 -6.5119847 -6.5116655 -6.5116635 -6.5045488 -6.5045483 -6.5045468 -6.5044887 -5.7618748 -5.7618716 -3.3045534 -3.3045464 -3.2771503 -3.2771459 -3.2564491 -3.2564488 -1.5121727 -1.5121297 -1.5108266 -1.5101637 -1.5074129 -1.5066881 -1.5041818 -1.5040985 -1.5039870 -1.5036607 -1.5034410 -1.5031093 -1.5025068 -1.5019551 -1.5009466 -1.5006938 -1.4991211 -1.4981140 -1.4972670 -1.4962600 -0.2192384 -0.0509720 -0.0149799 0.0105838 0.2754248 0.2870080 0.3422962 0.3548703 0.3914108 0.4224382 0.4406940 0.4796165 0.4849721 0.4946617 0.5008566 0.5031724 0.5138443 0.5511482 0.6380699 0.6667233 0.6846473 0.6923345 0.7045703 0.8372709 0.8819956 0.9214236 0.9298393 1.0708836 1.1034836 1.1091605 1.1914217 1.2222812 1.2956647 1.3847307 1.4067253 1.4543319 1.4696687 1.5191226 1.5196319 1.5263606 1.5412973 1.5809794 1.6249942 1.6402482 1.6976846 1.7306509 1.7596461 1.8068571 1.8224843 1.8930324 1.9101329 1.9519724 1.9537072 1.9615408 1.9847127 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 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) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3893.362 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1868.814 Mflops Seclr4(Backtransform (CPU)) : 0.010 1180.434 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.31498 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141839 -6.5141739 -6.5141735 -6.5141600 -6.5119874 -6.5119847 -6.5116654 -6.5116635 -6.5045488 -6.5045482 -6.5045468 -6.5044888 -5.7618746 -5.7618715 -3.3045553 -3.3045483 -3.2771501 -3.2771457 -3.2564489 -3.2564486 -1.5121693 -1.5121225 -1.5108266 -1.5101688 -1.5074164 -1.5066927 -1.5041800 -1.5040894 -1.5039908 -1.5036522 -1.5034464 -1.5031098 -1.5025054 -1.5019554 -1.5009397 -1.5006874 -1.4991191 -1.4981146 -1.4972653 -1.4962599 -0.2188841 -0.0508041 -0.0146983 0.0108298 0.2755629 0.2867959 0.3422263 0.3550150 0.3912416 0.4220044 0.4405475 0.4794932 0.4848812 0.4947969 0.5007830 0.5031045 0.5137686 0.5511326 0.6381204 0.6666101 0.6843893 0.6922712 0.7045994 0.8367358 0.8816653 0.9210978 0.9295217 1.0701539 1.1034889 1.1094110 1.1914969 1.2224334 1.2958467 1.3847061 1.4060262 1.4545845 1.4698387 1.5191386 1.5198356 1.5261240 1.5411673 1.5812386 1.6244175 1.6395953 1.6976548 1.7314364 1.7591169 1.8064742 1.8218481 1.8935029 1.9106905 1.9515015 1.9544594 1.9616601 1.9848319 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 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) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3893.362 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1868.814 Mflops Seclr4(Backtransform (CPU)) : 0.010 1180.434 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.31553 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141841 -6.5141742 -6.5141737 -6.5141602 -6.5119874 -6.5119847 -6.5116654 -6.5116635 -6.5045487 -6.5045482 -6.5045467 -6.5044889 -5.7618745 -5.7618714 -3.3045573 -3.3045503 -3.2771499 -3.2771455 -3.2564488 -3.2564484 -1.5121661 -1.5121153 -1.5108265 -1.5101739 -1.5074199 -1.5066972 -1.5041785 -1.5040804 -1.5039946 -1.5036433 -1.5034519 -1.5031101 -1.5025039 -1.5019556 -1.5009328 -1.5006810 -1.4991172 -1.4981152 -1.4972636 -1.4962599 -0.2185293 -0.0506369 -0.0144165 0.0110759 0.2756775 0.2866064 0.3421559 0.3551631 0.3910701 0.4215673 0.4404025 0.4793709 0.4847900 0.4949324 0.5007089 0.5030365 0.5136931 0.5511169 0.6381710 0.6664982 0.6841344 0.6922105 0.7046286 0.8362015 0.8813335 0.9207723 0.9292022 1.0694250 1.1034967 1.1096624 1.1915751 1.2225878 1.2960293 1.3846783 1.4053270 1.4548375 1.4700082 1.5191495 1.5200362 1.5258873 1.5410450 1.5814981 1.6238439 1.6389450 1.6975960 1.7322477 1.7585871 1.8060961 1.8212108 1.8939512 1.9112347 1.9510325 1.9551734 1.9618033 1.9849883 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 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) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3893.362 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1868.814 Mflops Seclr4(Backtransform (CPU)) : 0.010 1180.434 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.31608 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141843 -6.5141745 -6.5141739 -6.5141605 -6.5119874 -6.5119847 -6.5116654 -6.5116634 -6.5045486 -6.5045481 -6.5045466 -6.5044890 -5.7618744 -5.7618713 -3.3045592 -3.3045522 -3.2771497 -3.2771453 -3.2564486 -3.2564483 -1.5121629 -1.5121082 -1.5108265 -1.5101790 -1.5074233 -1.5067018 -1.5041773 -1.5040715 -1.5039983 -1.5036343 -1.5034574 -1.5031103 -1.5025025 -1.5019559 -1.5009259 -1.5006746 -1.4991153 -1.4981158 -1.4972619 -1.4962599 -0.2181741 -0.0504704 -0.0141344 0.0113221 0.2757663 0.2864417 0.3420847 0.3553145 0.3908963 0.4211268 0.4402590 0.4792495 0.4846984 0.4950682 0.5006342 0.5029683 0.5136178 0.5511011 0.6382219 0.6663875 0.6838828 0.6921525 0.7046580 0.8356678 0.8810004 0.9204471 0.9288808 1.0686968 1.1035071 1.1099147 1.1916561 1.2227446 1.2962126 1.3846472 1.4046279 1.4550909 1.4701773 1.5191551 1.5202337 1.5256508 1.5409303 1.5817579 1.6232735 1.6382973 1.6975106 1.7330820 1.7580567 1.8057232 1.8205727 1.8943771 1.9117655 1.9505653 1.9558470 1.9619708 1.9851842 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3504.026 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1868.814 Mflops Seclr4(Backtransform (CPU)) : 0.010 1180.434 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.31663 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141845 -6.5141747 -6.5141740 -6.5141608 -6.5119874 -6.5119847 -6.5116653 -6.5116634 -6.5045485 -6.5045480 -6.5045466 -6.5044890 -5.7618743 -5.7618712 -3.3045611 -3.3045541 -3.2771496 -3.2771451 -3.2564484 -3.2564481 -1.5121597 -1.5121010 -1.5108263 -1.5101840 -1.5074268 -1.5067064 -1.5041763 -1.5040629 -1.5040020 -1.5036250 -1.5034629 -1.5031103 -1.5025011 -1.5019562 -1.5009190 -1.5006682 -1.4991133 -1.4981163 -1.4972602 -1.4962599 -0.2178183 -0.0503046 -0.0138522 0.0115683 0.2758273 0.2863040 0.3420129 0.3554691 0.3907203 0.4206831 0.4401170 0.4791292 0.4846065 0.4952041 0.5005591 0.5029000 0.5135427 0.5510853 0.6382729 0.6662780 0.6836342 0.6920970 0.7046876 0.8351349 0.8806660 0.9201223 0.9285575 1.0679693 1.1035199 1.1101678 1.1917401 1.2229035 1.2963965 1.3846128 1.4039287 1.4553448 1.4703459 1.5191557 1.5204281 1.5254143 1.5408230 1.5820179 1.6227062 1.6376524 1.6974007 1.7339371 1.7575259 1.8053556 1.8199338 1.8947802 1.9122825 1.9501001 1.9564779 1.9621627 1.9854219 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 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) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3893.362 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1868.814 Mflops Seclr4(Backtransform (CPU)) : 0.020 590.217 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.31718 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141848 -6.5141750 -6.5141742 -6.5141610 -6.5119874 -6.5119847 -6.5116653 -6.5116634 -6.5045484 -6.5045480 -6.5045465 -6.5044891 -5.7618742 -5.7618711 -3.3045631 -3.3045561 -3.2771494 -3.2771450 -3.2564483 -3.2564480 -1.5121566 -1.5120940 -1.5108262 -1.5101891 -1.5074302 -1.5067109 -1.5041755 -1.5040544 -1.5040058 -1.5036154 -1.5034683 -1.5031102 -1.5024996 -1.5019564 -1.5009121 -1.5006619 -1.4991114 -1.4981169 -1.4972585 -1.4962598 -0.2174620 -0.0501395 -0.0135697 0.0118146 0.2758589 0.2861950 0.3419404 0.3556268 0.3905420 0.4202362 0.4399765 0.4790097 0.4845143 0.4953401 0.5004834 0.5028315 0.5134678 0.5510694 0.6383240 0.6661697 0.6833889 0.6920441 0.7047173 0.8346026 0.8803301 0.9197978 0.9282322 1.0672426 1.1035352 1.1104218 1.1918271 1.2230647 1.2965809 1.3845751 1.4032296 1.4555991 1.4705140 1.5191513 1.5206193 1.5251780 1.5407231 1.5822783 1.6221423 1.6370102 1.6972685 1.7348105 1.7569945 1.8049936 1.8192941 1.8951600 1.9127858 1.9496368 1.9570642 1.9623795 1.9857034 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 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) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3893.362 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1868.814 Mflops Seclr4(Backtransform (CPU)) : 0.020 590.217 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.31773 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141850 -6.5141753 -6.5141744 -6.5141613 -6.5119874 -6.5119847 -6.5116652 -6.5116633 -6.5045484 -6.5045479 -6.5045464 -6.5044892 -5.7618741 -5.7618710 -3.3045650 -3.3045580 -3.2771492 -3.2771448 -3.2564481 -3.2564478 -1.5121535 -1.5120869 -1.5108260 -1.5101941 -1.5074337 -1.5067154 -1.5041750 -1.5040461 -1.5040095 -1.5036057 -1.5034738 -1.5031099 -1.5024982 -1.5019567 -1.5009052 -1.5006555 -1.4991095 -1.4981175 -1.4972568 -1.4962598 -0.2171052 -0.0499751 -0.0132870 0.0120610 0.2758595 0.2861162 0.3418673 0.3557876 0.3903613 0.4197862 0.4398375 0.4788912 0.4844217 0.4954761 0.5004072 0.5027629 0.5133932 0.5510534 0.6383754 0.6660625 0.6831466 0.6919938 0.7047472 0.8340711 0.8799929 0.9194736 0.9279052 1.0665166 1.1035530 1.1106767 1.1919169 1.2232282 1.2967661 1.3845340 1.4025305 1.4558539 1.4706815 1.5191421 1.5208071 1.5249418 1.5406303 1.5825391 1.6215819 1.6363708 1.6971157 1.7357000 1.7564627 1.8046374 1.8186537 1.8955164 1.9132750 1.9491755 1.9576043 1.9626213 1.9860302 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 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) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2920.022 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3893.362 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1868.814 Mflops Seclr4(Backtransform (CPU)) : 0.020 590.217 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.31828 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141852 -6.5141756 -6.5141746 -6.5141616 -6.5119874 -6.5119847 -6.5116652 -6.5116633 -6.5045483 -6.5045478 -6.5045463 -6.5044892 -5.7618740 -5.7618709 -3.3045669 -3.3045599 -3.2771490 -3.2771446 -3.2564480 -3.2564476 -1.5121505 -1.5120799 -1.5108257 -1.5101990 -1.5074371 -1.5067200 -1.5041747 -1.5040379 -1.5040132 -1.5035957 -1.5034792 -1.5031095 -1.5024968 -1.5019569 -1.5008983 -1.5006491 -1.4991075 -1.4981181 -1.4972551 -1.4962598 -0.2167480 -0.0498114 -0.0130041 0.0123074 0.2758285 0.2860686 0.3417935 0.3559513 0.3901784 0.4193330 0.4397001 0.4787737 0.4843289 0.4956121 0.5003306 0.5026942 0.5133188 0.5510373 0.6384268 0.6659566 0.6829076 0.6919460 0.7047772 0.8335403 0.8796544 0.9191498 0.9275762 1.0657913 1.1035732 1.1109325 1.1920096 1.2233938 1.2969518 1.3844895 1.4018314 1.4561091 1.4708484 1.5191281 1.5209916 1.5247059 1.5405445 1.5828001 1.6210249 1.6357344 1.6969442 1.7366035 1.7559304 1.8042873 1.8180127 1.8958490 1.9137500 1.9487163 1.9580969 1.9628883 1.9864036 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 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) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3893.362 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1796.937 Mflops Seclr4(Backtransform (CPU)) : 0.010 1180.434 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.31883 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141854 -6.5141758 -6.5141748 -6.5141619 -6.5119874 -6.5119847 -6.5116651 -6.5116633 -6.5045482 -6.5045478 -6.5045463 -6.5044893 -5.7618739 -5.7618708 -3.3045688 -3.3045619 -3.2771489 -3.2771444 -3.2564478 -3.2564475 -1.5121476 -1.5120729 -1.5108254 -1.5102040 -1.5074405 -1.5067245 -1.5041746 -1.5040299 -1.5040169 -1.5035856 -1.5034847 -1.5031089 -1.5024953 -1.5019572 -1.5008914 -1.5006427 -1.4991056 -1.4981187 -1.4972534 -1.4962598 -0.2163902 -0.0496485 -0.0127210 0.0125539 0.2757655 0.2860524 0.3417190 0.3561180 0.3899933 0.4188769 0.4395642 0.4786570 0.4842356 0.4957480 0.5002534 0.5026254 0.5132448 0.5510212 0.6384784 0.6658518 0.6826717 0.6919008 0.7048074 0.8330103 0.8793144 0.9188263 0.9272454 1.0650667 1.1035959 1.1111892 1.1921052 1.2235616 1.2971382 1.3844417 1.4011324 1.4563647 1.4710146 1.5191094 1.5211725 1.5244702 1.5404657 1.5830614 1.6204716 1.6351008 1.6967557 1.7375191 1.7553978 1.8039438 1.8173711 1.8961579 1.9142108 1.9482591 1.9585414 1.9631804 1.9868244 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3504.026 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1868.814 Mflops Seclr4(Backtransform (CPU)) : 0.010 1180.434 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.31938 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141856 -6.5141761 -6.5141749 -6.5141621 -6.5119873 -6.5119847 -6.5116651 -6.5116632 -6.5045481 -6.5045477 -6.5045462 -6.5044894 -5.7618737 -5.7618707 -3.3045707 -3.3045638 -3.2771487 -3.2771442 -3.2564476 -3.2564473 -1.5121447 -1.5120660 -1.5108251 -1.5102089 -1.5074439 -1.5067290 -1.5041747 -1.5040222 -1.5040205 -1.5035753 -1.5034901 -1.5031081 -1.5024939 -1.5019574 -1.5008845 -1.5006363 -1.4991037 -1.4981193 -1.4972517 -1.4962598 -0.2160319 -0.0494863 -0.0124377 0.0128005 0.2756708 0.2860675 0.3416439 0.3562875 0.3898058 0.4184177 0.4394299 0.4785413 0.4841421 0.4958837 0.5001758 0.5025565 0.5131711 0.5510050 0.6385302 0.6657482 0.6824389 0.6918582 0.7048378 0.8324811 0.8789732 0.9185032 0.9269128 1.0643429 1.1036211 1.1114467 1.1922037 1.2237317 1.2973251 1.3843904 1.4004334 1.4566207 1.4711801 1.5190863 1.5213499 1.5242348 1.5403935 1.5833230 1.6199220 1.6344703 1.6965515 1.7384449 1.7548647 1.8036069 1.8167290 1.8964428 1.9146572 1.9478039 1.9589374 1.9634979 1.9872929 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3893.362 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1796.937 Mflops Seclr4(Backtransform (CPU)) : 0.010 1180.434 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.31993 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141859 -6.5141764 -6.5141751 -6.5141624 -6.5119873 -6.5119847 -6.5116650 -6.5116632 -6.5045480 -6.5045476 -6.5045461 -6.5044894 -5.7618736 -5.7618706 -3.3045726 -3.3045657 -3.2771485 -3.2771441 -3.2564475 -3.2564472 -1.5121418 -1.5120591 -1.5108247 -1.5102138 -1.5074473 -1.5067335 -1.5041750 -1.5040242 -1.5040146 -1.5035648 -1.5034955 -1.5031072 -1.5024924 -1.5019576 -1.5008776 -1.5006299 -1.4991017 -1.4981199 -1.4972500 -1.4962597 -0.2156731 -0.0493248 -0.0121541 0.0130471 0.2755453 0.2861130 0.3415681 0.3564598 0.3896161 0.4179555 0.4392971 0.4784265 0.4840481 0.4960192 0.5000977 0.5024874 0.5130978 0.5509887 0.6385821 0.6656456 0.6822094 0.6918181 0.7048683 0.8319526 0.8786306 0.9181805 0.9265784 1.0636199 1.1036486 1.1117052 1.1923050 1.2239038 1.2975127 1.3843357 1.3997345 1.4568772 1.4713449 1.5190589 1.5215236 1.5239996 1.5403278 1.5835850 1.6193763 1.6338428 1.6963331 1.7393791 1.7543313 1.8032772 1.8160864 1.8967037 1.9150890 1.9473509 1.9592851 1.9638406 1.9878088 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 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) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3893.362 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1868.814 Mflops Seclr4(Backtransform (CPU)) : 0.010 1180.434 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.32048 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141861 -6.5141766 -6.5141753 -6.5141627 -6.5119873 -6.5119847 -6.5116650 -6.5116632 -6.5045480 -6.5045476 -6.5045460 -6.5044895 -5.7618735 -5.7618705 -3.3045745 -3.3045676 -3.2771483 -3.2771439 -3.2564473 -3.2564470 -1.5121390 -1.5120522 -1.5108243 -1.5102187 -1.5074507 -1.5067380 -1.5041754 -1.5040279 -1.5040072 -1.5035541 -1.5035010 -1.5031061 -1.5024910 -1.5019579 -1.5008707 -1.5006236 -1.4990998 -1.4981205 -1.4972483 -1.4962597 -0.2153138 -0.0491642 -0.0118704 0.0132938 0.2753905 0.2861877 0.3414917 0.3566348 0.3894241 0.4174905 0.4391659 0.4783125 0.4839539 0.4961545 0.5000192 0.5024182 0.5130249 0.5509723 0.6386342 0.6655443 0.6819829 0.6917806 0.7048989 0.8314249 0.8782868 0.9178581 0.9262421 1.0628976 1.1036787 1.1119645 1.1924092 1.2240782 1.2977009 1.3842775 1.3990357 1.4571341 1.4715088 1.5190273 1.5216935 1.5237649 1.5402684 1.5838472 1.6188344 1.6332185 1.6961017 1.7403201 1.7537975 1.8029550 1.8154434 1.8969407 1.9155062 1.9469001 1.9595853 1.9642085 1.9883715 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3893.362 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1868.814 Mflops Seclr4(Backtransform (CPU)) : 0.010 1180.434 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.32104 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141863 -6.5141769 -6.5141755 -6.5141629 -6.5119873 -6.5119847 -6.5116649 -6.5116631 -6.5045479 -6.5045475 -6.5045460 -6.5044896 -5.7618734 -5.7618704 -3.3045764 -3.3045695 -3.2771481 -3.2771437 -3.2564472 -3.2564469 -1.5121363 -1.5120454 -1.5108238 -1.5102235 -1.5074541 -1.5067425 -1.5041760 -1.5040315 -1.5039999 -1.5035433 -1.5035064 -1.5031049 -1.5024895 -1.5019581 -1.5008638 -1.5006172 -1.4990978 -1.4981211 -1.4972466 -1.4962597 -0.2149540 -0.0490042 -0.0115865 0.0135404 0.2752079 0.2862898 0.3414146 0.3568124 0.3892298 0.4170227 0.4390363 0.4781994 0.4838592 0.4962894 0.4999402 0.5023490 0.5129524 0.5509558 0.6386864 0.6654440 0.6817597 0.6917455 0.7049298 0.8308981 0.8779416 0.9175362 0.9259040 1.0621760 1.1037111 1.1122248 1.1925162 1.2242547 1.2978898 1.3842158 1.3983370 1.4573914 1.4716720 1.5189918 1.5218596 1.5235305 1.5402151 1.5841098 1.6182966 1.6325974 1.6958584 1.7412662 1.7532634 1.8026408 1.8148000 1.8971539 1.9159086 1.9464515 1.9598390 1.9646015 1.9889798 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3893.362 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1868.814 Mflops Seclr4(Backtransform (CPU)) : 0.020 590.217 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.32159 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141865 -6.5141772 -6.5141756 -6.5141632 -6.5119873 -6.5119847 -6.5116649 -6.5116631 -6.5045478 -6.5045474 -6.5045459 -6.5044896 -5.7618733 -5.7618703 -3.3045783 -3.3045714 -3.2771480 -3.2771435 -3.2564470 -3.2564467 -1.5121336 -1.5120386 -1.5108233 -1.5102284 -1.5074574 -1.5067470 -1.5041768 -1.5040352 -1.5039929 -1.5035324 -1.5035118 -1.5031034 -1.5024881 -1.5019583 -1.5008569 -1.5006108 -1.4990959 -1.4981217 -1.4972448 -1.4962597 -0.2145937 -0.0488451 -0.0113024 0.0137872 0.2749997 0.2864175 0.3413368 0.3569926 0.3890332 0.4165520 0.4389082 0.4780871 0.4837643 0.4964239 0.4998608 0.5022796 0.5128804 0.5509393 0.6387387 0.6653449 0.6815395 0.6917130 0.7049608 0.8303721 0.8775951 0.9172146 0.9255642 1.0614552 1.1037459 1.1124860 1.1926260 1.2244333 1.2980792 1.3841506 1.3976384 1.4576492 1.4718343 1.5189524 1.5220217 1.5232966 1.5401677 1.5843726 1.6177629 1.6319795 1.6956044 1.7422160 1.7527290 1.8023349 1.8141563 1.8973433 1.9162962 1.9460051 1.9600479 1.9650193 1.9896323 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3893.362 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1796.937 Mflops Seclr4(Backtransform (CPU)) : 0.010 1180.434 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.32214 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141867 -6.5141775 -6.5141758 -6.5141634 -6.5119873 -6.5119847 -6.5116649 -6.5116631 -6.5045477 -6.5045473 -6.5045458 -6.5044897 -5.7618732 -5.7618702 -3.3045802 -3.3045734 -3.2771478 -3.2771433 -3.2564469 -3.2564465 -1.5121310 -1.5120318 -1.5108228 -1.5102332 -1.5074608 -1.5067515 -1.5041777 -1.5040388 -1.5039861 -1.5035213 -1.5035172 -1.5031018 -1.5024866 -1.5019586 -1.5008500 -1.5006044 -1.4990939 -1.4981223 -1.4972431 -1.4962597 -0.2142330 -0.0486868 -0.0110181 0.0140340 0.2747679 0.2865687 0.3412583 0.3571754 0.3888344 0.4160787 0.4387817 0.4779756 0.4836689 0.4965579 0.4997809 0.5022101 0.5128089 0.5509227 0.6387912 0.6652468 0.6813226 0.6916831 0.7049919 0.8298469 0.8772473 0.9168934 0.9252226 1.0607352 1.1037831 1.1127480 1.1927386 1.2246140 1.2982693 1.3840819 1.3969400 1.4579073 1.4719957 1.5189094 1.5221798 1.5230631 1.5401259 1.5846358 1.6172335 1.6313650 1.6953404 1.7431680 1.7521943 1.8020378 1.8135122 1.8975092 1.9166688 1.9455610 1.9602137 1.9654617 1.9903271 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3893.362 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1868.814 Mflops Seclr4(Backtransform (CPU)) : 0.010 1180.434 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.32269 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141869 -6.5141777 -6.5141760 -6.5141637 -6.5119873 -6.5119847 -6.5116648 -6.5116631 -6.5045476 -6.5045473 -6.5045458 -6.5044898 -5.7618731 -5.7618701 -3.3045821 -3.3045753 -3.2771476 -3.2771432 -3.2564467 -3.2564464 -1.5121284 -1.5120251 -1.5108222 -1.5102380 -1.5074641 -1.5067559 -1.5041787 -1.5040425 -1.5039795 -1.5035225 -1.5035101 -1.5031000 -1.5024852 -1.5019588 -1.5008431 -1.5005981 -1.4990920 -1.4981229 -1.4972414 -1.4962596 -0.2138717 -0.0485292 -0.0107336 0.0142808 0.2745148 0.2867413 0.3411792 0.3573606 0.3886333 0.4156026 0.4386568 0.4778649 0.4835732 0.4966914 0.4997007 0.5021405 0.5127379 0.5509060 0.6388438 0.6651499 0.6811088 0.6916556 0.7050233 0.8293226 0.8768983 0.9165726 0.9248792 1.0600159 1.1038227 1.1130110 1.1928540 1.2247968 1.2984599 1.3840097 1.3962417 1.4581660 1.4721561 1.5188630 1.5223338 1.5228302 1.5400894 1.5848993 1.6167084 1.6307539 1.6950673 1.7441207 1.7516593 1.8017501 1.8128679 1.8976518 1.9170265 1.9451192 1.9603386 1.9659285 1.9910621 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 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) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2920.022 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3893.362 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1868.814 Mflops Seclr4(Backtransform (CPU)) : 0.010 1180.434 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.32324 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141872 -6.5141780 -6.5141761 -6.5141640 -6.5119873 -6.5119847 -6.5116648 -6.5116630 -6.5045475 -6.5045472 -6.5045457 -6.5044898 -5.7618730 -5.7618700 -3.3045840 -3.3045772 -3.2771474 -3.2771430 -3.2564465 -3.2564462 -1.5121258 -1.5120184 -1.5108215 -1.5102427 -1.5074675 -1.5067604 -1.5041798 -1.5040461 -1.5039730 -1.5035279 -1.5034988 -1.5030980 -1.5024837 -1.5019590 -1.5008362 -1.5005917 -1.4990900 -1.4981235 -1.4972397 -1.4962596 -0.2135099 -0.0483725 -0.0104489 0.0145276 0.2742424 0.2869332 0.3410994 0.3575482 0.3884300 0.4151239 0.4385335 0.4777549 0.4834771 0.4968243 0.4996200 0.5020709 0.5126675 0.5508892 0.6388965 0.6650540 0.6808981 0.6916306 0.7050548 0.8287992 0.8765479 0.9162522 0.9245340 1.0592974 1.1038647 1.1132749 1.1929722 1.2249817 1.2986512 1.3839339 1.3955435 1.4584250 1.4723155 1.5188134 1.5224836 1.5225979 1.5400581 1.5851631 1.6161877 1.6301462 1.6947860 1.7450729 1.7511241 1.8014724 1.8122234 1.8977714 1.9173691 1.9446798 1.9604248 1.9664193 1.9918350 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 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) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3893.362 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1868.814 Mflops Seclr4(Backtransform (CPU)) : 0.010 1180.434 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.32379 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141874 -6.5141783 -6.5141763 -6.5141642 -6.5119872 -6.5119847 -6.5116647 -6.5116630 -6.5045475 -6.5045471 -6.5045456 -6.5044899 -5.7618729 -5.7618699 -3.3045859 -3.3045791 -3.2771473 -3.2771428 -3.2564464 -3.2564461 -1.5121234 -1.5120117 -1.5108208 -1.5102474 -1.5074708 -1.5067648 -1.5041811 -1.5040497 -1.5039668 -1.5035333 -1.5034874 -1.5030958 -1.5024823 -1.5019592 -1.5008293 -1.5005853 -1.4990881 -1.4981241 -1.4972380 -1.4962596 -0.2131477 -0.0482166 -0.0101640 0.0147745 0.2739529 0.2871424 0.3410189 0.3577381 0.3882244 0.4146426 0.4384118 0.4776457 0.4833807 0.4969566 0.4995389 0.5020011 0.5125977 0.5508723 0.6389494 0.6649592 0.6806906 0.6916081 0.7050864 0.8282766 0.8761964 0.9159322 0.9241871 1.0585797 1.1039091 1.1135397 1.1930932 1.2251687 1.2988432 1.3838546 1.3948455 1.4586845 1.4724739 1.5187608 1.5223661 1.5226290 1.5400317 1.5854271 1.6156716 1.6295421 1.6944971 1.7460231 1.7505887 1.8012051 1.8115786 1.8978684 1.9176966 1.9442428 1.9604747 1.9669337 1.9926435 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3504.026 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1868.814 Mflops Seclr4(Backtransform (CPU)) : 0.010 1180.434 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.32434 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141876 -6.5141785 -6.5141765 -6.5141645 -6.5119872 -6.5119847 -6.5116647 -6.5116630 -6.5045474 -6.5045471 -6.5045455 -6.5044900 -5.7618727 -5.7618698 -3.3045878 -3.3045810 -3.2771471 -3.2771426 -3.2564462 -3.2564459 -1.5121209 -1.5120051 -1.5108201 -1.5102521 -1.5074741 -1.5067693 -1.5041825 -1.5040533 -1.5039608 -1.5035386 -1.5034759 -1.5030935 -1.5024808 -1.5019594 -1.5008224 -1.5005790 -1.4990861 -1.4981248 -1.4972363 -1.4962596 -0.2127849 -0.0480615 -0.0098789 0.0150214 0.2736480 0.2873672 0.3409378 0.3579304 0.3880166 0.4141588 0.4382917 0.4775373 0.4832838 0.4970882 0.4994574 0.5019313 0.5125286 0.5508554 0.6390024 0.6648654 0.6804862 0.6915880 0.7051182 0.8277549 0.8758435 0.9156127 0.9238385 1.0578627 1.1039558 1.1138054 1.1932169 1.2253577 1.2990357 1.3837717 1.3941476 1.4589444 1.4726312 1.5187053 1.5221351 1.5227699 1.5400099 1.5856915 1.6151602 1.6289417 1.6942013 1.7469701 1.7500531 1.8009489 1.8109337 1.8979431 1.9180090 1.9438082 1.9604907 1.9674713 1.9934853 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3893.362 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1796.937 Mflops Seclr4(Backtransform (CPU)) : 0.010 1180.434 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.32489 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141878 -6.5141788 -6.5141767 -6.5141648 -6.5119872 -6.5119847 -6.5116646 -6.5116629 -6.5045473 -6.5045470 -6.5045455 -6.5044900 -5.7618726 -5.7618697 -3.3045897 -3.3045828 -3.2771469 -3.2771425 -3.2564461 -3.2564458 -1.5121185 -1.5119986 -1.5108193 -1.5102568 -1.5074774 -1.5067737 -1.5041840 -1.5040569 -1.5039550 -1.5035440 -1.5034643 -1.5030909 -1.5024793 -1.5019596 -1.5008155 -1.5005726 -1.4990842 -1.4981254 -1.4972346 -1.4962596 -0.2124217 -0.0479073 -0.0095937 0.0152683 0.2733295 0.2876058 0.3408560 0.3581249 0.3878066 0.4136724 0.4381731 0.4774295 0.4831866 0.4972189 0.4993755 0.5018613 0.5124602 0.5508384 0.6390555 0.6647727 0.6802850 0.6915705 0.7051502 0.8272341 0.8754894 0.9152936 0.9234882 1.0571465 1.1040048 1.1140720 1.1933433 1.2255488 1.2992288 1.3836851 1.3934499 1.4592047 1.4727873 1.5186472 1.5219047 1.5229064 1.5399924 1.5859562 1.6146535 1.6283449 1.6938991 1.7479126 1.7495172 1.8007046 1.8102887 1.8979960 1.9183063 1.9433762 1.9604752 1.9680317 1.9943578 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3504.026 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1868.814 Mflops Seclr4(Backtransform (CPU)) : 0.010 1180.434 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.32544 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141880 -6.5141791 -6.5141768 -6.5141650 -6.5119872 -6.5119847 -6.5116646 -6.5116629 -6.5045472 -6.5045469 -6.5045454 -6.5044901 -5.7618725 -5.7618696 -3.3045915 -3.3045847 -3.2771467 -3.2771423 -3.2564459 -3.2564456 -1.5121162 -1.5119920 -1.5108185 -1.5102614 -1.5074807 -1.5067782 -1.5041856 -1.5040605 -1.5039494 -1.5035493 -1.5034526 -1.5030882 -1.5024779 -1.5019598 -1.5008086 -1.5005663 -1.4990822 -1.4981260 -1.4972329 -1.4962596 -0.2120580 -0.0477539 -0.0093083 0.0155152 0.2729989 0.2878569 0.3407735 0.3583215 0.3875943 0.4131837 0.4380562 0.4773223 0.4830890 0.4973489 0.4992933 0.5017913 0.5123925 0.5508213 0.6391087 0.6646810 0.6800869 0.6915554 0.7051824 0.8267143 0.8751341 0.9149749 0.9231362 1.0564310 1.1040562 1.1143396 1.1934725 1.2257419 1.2994226 1.3835950 1.3927525 1.4594655 1.4729422 1.5185867 1.5216751 1.5230382 1.5399791 1.5862212 1.6141518 1.6277519 1.6935910 1.7488491 1.7489812 1.8004729 1.8096435 1.8980275 1.9185883 1.9429466 1.9604304 1.9686143 1.9952589 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2920.022 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3893.362 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1868.814 Mflops Seclr4(Backtransform (CPU)) : 0.010 1180.434 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.32599 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141882 -6.5141793 -6.5141770 -6.5141653 -6.5119872 -6.5119847 -6.5116645 -6.5116629 -6.5045471 -6.5045468 -6.5045453 -6.5044902 -5.7618724 -5.7618695 -3.3045934 -3.3045866 -3.2771466 -3.2771421 -3.2564458 -3.2564454 -1.5121139 -1.5119855 -1.5108177 -1.5102661 -1.5074840 -1.5067826 -1.5041873 -1.5040640 -1.5039440 -1.5035547 -1.5034409 -1.5030853 -1.5024764 -1.5019600 -1.5008017 -1.5005599 -1.4990802 -1.4981266 -1.4972312 -1.4962595 -0.2116937 -0.0476013 -0.0090227 0.0157621 0.2726576 0.2881190 0.3406904 0.3585204 0.3873798 0.4126925 0.4379409 0.4772159 0.4829910 0.4974779 0.4992107 0.5017212 0.5123257 0.5508041 0.6391621 0.6645903 0.6798919 0.6915427 0.7052147 0.8261954 0.8747776 0.9146567 0.9227825 1.0557164 1.1041099 1.1146081 1.1936044 1.2259371 1.2996170 1.3835012 1.3920552 1.4597267 1.4730958 1.5185240 1.5214464 1.5231653 1.5399695 1.5864865 1.6136551 1.6271628 1.6932776 1.7484451 1.7497785 1.8002545 1.8089982 1.8980382 1.9188552 1.9425197 1.9603587 1.9692187 1.9961862 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3960.009 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1827.697 Mflops Seclr4(Backtransform (CPU)) : 0.010 1193.867 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.32654 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141885 -6.5141803 -6.5141778 -6.5141687 -6.5119904 -6.5119869 -6.5116655 -6.5116638 -6.5045472 -6.5045469 -6.5045455 -6.5044930 -5.7618724 -5.7618694 -3.3045962 -3.3045885 -3.2771465 -3.2771419 -3.2564466 -3.2564453 -1.5121121 -1.5119853 -1.5108912 -1.5103196 -1.5074876 -1.5067902 -1.5041931 -1.5041121 -1.5039479 -1.5035602 -1.5034312 -1.5030985 -1.5025043 -1.5019610 -1.5007951 -1.5005561 -1.4990900 -1.4981368 -1.4972317 -1.4963860 -0.2113291 -0.0474497 -0.0087374 0.0160090 0.2723069 0.2883910 0.3406052 0.3587198 0.3871570 0.4121989 0.4378270 0.4771089 0.4828926 0.4976032 0.4991277 0.5016484 0.5122589 0.5507868 0.6392151 0.6644999 0.6796983 0.6915287 0.7052389 0.8256771 0.8744196 0.9143389 0.9224266 1.0550023 1.1041640 1.1148685 1.1937389 1.2261320 1.2998114 1.3834038 1.3913581 1.4599876 1.4732453 1.5184593 1.5212086 1.5232873 1.5399471 1.5867506 1.6131633 1.6265635 1.6929155 1.7478883 1.7506990 1.7999676 1.8082492 1.8980272 1.9190666 1.9420780 1.9602469 1.9697260 1.9971318 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2970.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3960.009 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1827.697 Mflops Seclr4(Backtransform (CPU)) : 0.010 1193.867 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.32709 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141887 -6.5141805 -6.5141780 -6.5141689 -6.5119903 -6.5119869 -6.5116654 -6.5116638 -6.5045471 -6.5045469 -6.5045454 -6.5044931 -5.7618723 -5.7618693 -3.3045980 -3.3045904 -3.2771463 -3.2771418 -3.2564464 -3.2564451 -1.5121099 -1.5119790 -1.5108904 -1.5103241 -1.5074909 -1.5067946 -1.5041950 -1.5041157 -1.5039432 -1.5035655 -1.5034193 -1.5030949 -1.5025029 -1.5019612 -1.5007882 -1.5005498 -1.4990880 -1.4981375 -1.4972300 -1.4963863 -0.2109639 -0.0472989 -0.0084515 0.0162560 0.2719479 0.2886718 0.3405208 0.3589228 0.3869381 0.4117031 0.4377149 0.4770036 0.4827938 0.4977301 0.4990444 0.5015782 0.5121938 0.5507695 0.6392687 0.6644113 0.6795097 0.6915209 0.7052715 0.8251601 0.8740607 0.9140216 0.9220696 1.0542892 1.1042224 1.1151388 1.1938761 1.2263311 1.3000070 1.3833028 1.3906612 1.4602497 1.4733963 1.5183928 1.5209816 1.5234045 1.5399445 1.5870165 1.6126770 1.6259822 1.6925922 1.7473519 1.7516101 1.7997788 1.8076037 1.8979973 1.9193030 1.9416563 1.9601272 1.9703723 1.9981060 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2970.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3960.009 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1827.697 Mflops Seclr4(Backtransform (CPU)) : 0.010 1193.867 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.32764 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141890 -6.5141808 -6.5141782 -6.5141692 -6.5119903 -6.5119869 -6.5116654 -6.5116637 -6.5045471 -6.5045468 -6.5045454 -6.5044931 -5.7618722 -5.7618692 -3.3045999 -3.3045923 -3.2771461 -3.2771416 -3.2564463 -3.2564450 -1.5121077 -1.5119727 -1.5108896 -1.5103285 -1.5074942 -1.5067990 -1.5041969 -1.5041192 -1.5039387 -1.5035708 -1.5034074 -1.5030912 -1.5025015 -1.5019614 -1.5007813 -1.5005435 -1.4990861 -1.4981381 -1.4972282 -1.4963866 -0.2105982 -0.0471490 -0.0081654 0.0165029 0.2715815 0.2889606 0.3404356 0.3591277 0.3867171 0.4112050 0.4376044 0.4768989 0.4826946 0.4978559 0.4989608 0.5015078 0.5121297 0.5507521 0.6393224 0.6643237 0.6793241 0.6915156 0.7053043 0.8246440 0.8737005 0.9137048 0.9217109 1.0535769 1.1042830 1.1154101 1.1940161 1.2265323 1.3002032 1.3831980 1.3899645 1.4605122 1.4735458 1.5183247 1.5207556 1.5235167 1.5399449 1.5872827 1.6121959 1.6254051 1.6922646 1.7468155 1.7525099 1.7996061 1.8069582 1.8979480 1.9195243 1.9412374 1.9599864 1.9710388 1.9991004 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 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) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5091.440 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1980.005 Mflops Seclr4(Backtransform (CPU)) : 0.010 1181.300 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.32819 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141892 -6.5141811 -6.5141783 -6.5141694 -6.5119903 -6.5119869 -6.5116653 -6.5116637 -6.5045470 -6.5045467 -6.5045453 -6.5044932 -5.7618720 -5.7618691 -3.3046018 -3.3045942 -3.2771460 -3.2771414 -3.2564461 -3.2564448 -1.5121056 -1.5119665 -1.5108887 -1.5103329 -1.5074974 -1.5068034 -1.5041990 -1.5041227 -1.5039344 -1.5035761 -1.5033953 -1.5030872 -1.5025001 -1.5019616 -1.5007744 -1.5005371 -1.4990841 -1.4981387 -1.4972265 -1.4963868 -0.2102321 -0.0470001 -0.0078792 0.0167499 0.2712087 0.2892564 0.3403498 0.3593347 0.3864939 0.4107046 0.4374954 0.4767948 0.4825950 0.4979805 0.4988768 0.5014374 0.5120666 0.5507346 0.6393762 0.6642370 0.6791417 0.6915127 0.7053373 0.8241289 0.8733392 0.9133885 0.9213506 1.0528654 1.1043459 1.1156822 1.1941587 1.2267353 1.3004000 1.3830896 1.3892681 1.4607751 1.4736939 1.5182552 1.5205307 1.5236237 1.5399481 1.5875492 1.6117204 1.6248322 1.6919333 1.7462789 1.7533969 1.7994505 1.8063126 1.8978800 1.9197305 1.9408212 1.9598263 1.9717247 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3960.009 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1827.697 Mflops Seclr4(Backtransform (CPU)) : 0.010 1181.300 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.32874 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141894 -6.5141813 -6.5141785 -6.5141697 -6.5119903 -6.5119869 -6.5116653 -6.5116637 -6.5045469 -6.5045466 -6.5045452 -6.5044933 -5.7618719 -5.7618690 -3.3046036 -3.3045960 -3.2771458 -3.2771412 -3.2564460 -3.2564447 -1.5121036 -1.5119603 -1.5108878 -1.5103373 -1.5075006 -1.5068077 -1.5042010 -1.5041262 -1.5039304 -1.5035814 -1.5033833 -1.5030831 -1.5024987 -1.5019618 -1.5007676 -1.5005308 -1.4990822 -1.4981394 -1.4972248 -1.4963871 -0.2098655 -0.0468520 -0.0075928 0.0169968 0.2708301 0.2895587 0.3402633 0.3595435 0.3862685 0.4102021 0.4373881 0.4766911 0.4824950 0.4981037 0.4987925 0.5013669 0.5120046 0.5507170 0.6394301 0.6641513 0.6789624 0.6915122 0.7053705 0.8236148 0.8729767 0.9130727 0.9209886 1.0521547 1.1044111 1.1159553 1.1943039 1.2269404 1.3005975 1.3829776 1.3885719 1.4610384 1.4738404 1.5181845 1.5203068 1.5237255 1.5399537 1.5878160 1.6112504 1.6242635 1.6915983 1.7457423 1.7542697 1.7993132 1.8056671 1.8977937 1.9199218 1.9404079 1.9596485 1.9724296 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2970.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3960.009 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 1760.004 Mflops Seclr4(Backtransform (CPU)) : 0.010 1181.300 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.32930 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141896 -6.5141816 -6.5141787 -6.5141699 -6.5119903 -6.5119869 -6.5116653 -6.5116637 -6.5045468 -6.5045466 -6.5045452 -6.5044933 -5.7618718 -5.7618689 -3.3046055 -3.3045979 -3.2771456 -3.2771411 -3.2564458 -3.2564445 -1.5121015 -1.5119542 -1.5108869 -1.5103417 -1.5075039 -1.5068121 -1.5042032 -1.5041297 -1.5039265 -1.5035867 -1.5033711 -1.5030788 -1.5024973 -1.5019620 -1.5007607 -1.5005245 -1.4990802 -1.4981400 -1.4972231 -1.4963874 -0.2094983 -0.0467048 -0.0073062 0.0172437 0.2704465 0.2898667 0.3401762 0.3597542 0.3860410 0.4096975 0.4372823 0.4765880 0.4823945 0.4982256 0.4987079 0.5012964 0.5119438 0.5506993 0.6394842 0.6640666 0.6787862 0.6915140 0.7054039 0.8231017 0.8726130 0.9127573 0.9206251 1.0514447 1.1044785 1.1162293 1.1944518 1.2271473 1.3007955 1.3828618 1.3878759 1.4613021 1.4739853 1.5181128 1.5200842 1.5238218 1.5399616 1.5880832 1.6107861 1.6236993 1.6912601 1.7452056 1.7551269 1.7991952 1.8050216 1.8976898 1.9200982 1.9399975 1.9594544 1.9731528 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3564.008 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1827.697 Mflops Seclr4(Backtransform (CPU)) : 0.020 590.650 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.32985 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141898 -6.5141819 -6.5141789 -6.5141702 -6.5119903 -6.5119869 -6.5116652 -6.5116636 -6.5045467 -6.5045465 -6.5045451 -6.5044934 -5.7618717 -5.7618688 -3.3046073 -3.3045998 -3.2771455 -3.2771409 -3.2564457 -3.2564444 -1.5120996 -1.5119480 -1.5108859 -1.5103460 -1.5075071 -1.5068165 -1.5042054 -1.5041332 -1.5039229 -1.5035920 -1.5033590 -1.5030743 -1.5024959 -1.5019622 -1.5007538 -1.5005182 -1.4990783 -1.4981406 -1.4972214 -1.4963877 -0.2091307 -0.0465586 -0.0070195 0.0174906 0.2700585 0.2901799 0.3400884 0.3599667 0.3858113 0.4091908 0.4371782 0.4764853 0.4822937 0.4983460 0.4986230 0.5012258 0.5118842 0.5506816 0.6395383 0.6639828 0.6786131 0.6915183 0.7054374 0.8225897 0.8722482 0.9124425 0.9202599 1.0507356 1.1045482 1.1165043 1.1946023 1.2273562 1.3009942 1.3827423 1.3871802 1.4615663 1.4741285 1.5180402 1.5198627 1.5239127 1.5399714 1.5883506 1.6103276 1.6231395 1.6909189 1.7446688 1.7559670 1.7990978 1.8043762 1.8975689 1.9202597 1.9395901 1.9592454 1.9738938 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 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) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2970.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3960.009 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 1760.004 Mflops Seclr4(Backtransform (CPU)) : 0.010 1181.300 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.33040 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141900 -6.5141821 -6.5141790 -6.5141704 -6.5119903 -6.5119869 -6.5116652 -6.5116636 -6.5045467 -6.5045464 -6.5045450 -6.5044935 -5.7618716 -5.7618687 -3.3046092 -3.3046016 -3.2771453 -3.2771407 -3.2564455 -3.2564442 -1.5120976 -1.5119420 -1.5108848 -1.5103503 -1.5075103 -1.5068208 -1.5042077 -1.5041367 -1.5039194 -1.5035972 -1.5033468 -1.5030696 -1.5024944 -1.5019623 -1.5007470 -1.5005119 -1.4990763 -1.4981413 -1.4972197 -1.4963879 -0.2087627 -0.0464133 -0.0067326 0.0177375 0.2696665 0.2904978 0.3399999 0.3601811 0.3855795 0.4086820 0.4370756 0.4763830 0.4821924 0.4984649 0.4985379 0.5011552 0.5118259 0.5506637 0.6395925 0.6639000 0.6784432 0.6915249 0.7054711 0.8220786 0.8718822 0.9121283 0.9198931 1.0500273 1.1046202 1.1167802 1.1947554 1.2275671 1.3011935 1.3826192 1.3864848 1.4618309 1.4742700 1.5179670 1.5196426 1.5239979 1.5399829 1.5886183 1.6098751 1.6225842 1.6905749 1.7441320 1.7567883 1.7990222 1.8037309 1.8974315 1.9204065 1.9391857 1.9590226 1.9746518 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 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) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3564.008 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1827.697 Mflops Seclr4(Backtransform (CPU)) : 0.010 1181.300 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.33095 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141902 -6.5141824 -6.5141792 -6.5141707 -6.5119903 -6.5119869 -6.5116651 -6.5116636 -6.5045466 -6.5045464 -6.5045449 -6.5044936 -5.7618715 -5.7618686 -3.3046110 -3.3046035 -3.2771451 -3.2771405 -3.2564454 -3.2564441 -1.5120958 -1.5119360 -1.5108837 -1.5103546 -1.5075135 -1.5068251 -1.5042100 -1.5041402 -1.5039162 -1.5036025 -1.5033345 -1.5030648 -1.5024930 -1.5019625 -1.5007401 -1.5005056 -1.4990743 -1.4981419 -1.4972179 -1.4963882 -0.2083941 -0.0462690 -0.0064456 0.0179844 0.2692711 0.2908201 0.3399108 0.3603971 0.3853457 0.4081712 0.4369746 0.4762812 0.4820907 0.4984525 0.4985821 0.5010845 0.5117689 0.5506458 0.6396469 0.6638181 0.6782764 0.6915339 0.7055049 0.8215685 0.8715151 0.9118145 0.9195248 1.0493198 1.1046943 1.1170571 1.1949111 1.2277798 1.3013934 1.3824923 1.3857896 1.4620959 1.4744096 1.5178933 1.5194239 1.5240775 1.5399958 1.5888863 1.6094286 1.6220337 1.6902283 1.7435952 1.7575893 1.7989698 1.8030856 1.8972782 1.9205387 1.9387844 1.9587872 1.9754264 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 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) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3960.009 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1827.697 Mflops Seclr4(Backtransform (CPU)) : 0.010 1181.300 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.33150 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141904 -6.5141826 -6.5141794 -6.5141710 -6.5119903 -6.5119869 -6.5116651 -6.5116635 -6.5045465 -6.5045463 -6.5045449 -6.5044936 -5.7618714 -5.7618685 -3.3046129 -3.3046053 -3.2771449 -3.2771404 -3.2564452 -3.2564439 -1.5120940 -1.5119300 -1.5108826 -1.5103588 -1.5075167 -1.5068295 -1.5042123 -1.5041436 -1.5039131 -1.5036077 -1.5033223 -1.5030597 -1.5024916 -1.5019627 -1.5007332 -1.5004993 -1.4990724 -1.4981426 -1.4972162 -1.4963885 -0.2080251 -0.0461256 -0.0061585 0.0182313 0.2688727 0.2911462 0.3398210 0.3606149 0.3851097 0.4076585 0.4368752 0.4761797 0.4819886 0.4983668 0.4986976 0.5010137 0.5117134 0.5506278 0.6397013 0.6637371 0.6781126 0.6915453 0.7055390 0.8210596 0.8711469 0.9115013 0.9191550 1.0486131 1.1047707 1.1173349 1.1950693 1.2279944 1.3015939 1.3823616 1.3850947 1.4623614 1.4745474 1.5178193 1.5192066 1.5241512 1.5400099 1.5891547 1.6089882 1.6214878 1.6898793 1.7430584 1.7583684 1.7989417 1.8024405 1.8971095 1.9206563 1.9383862 1.9585402 1.9762170 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5091.440 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2640.006 Mflops Seclr4(Backtransform (CPU)) : 0.010 1181.300 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.33205 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141906 -6.5141829 -6.5141795 -6.5141712 -6.5119903 -6.5119869 -6.5116650 -6.5116635 -6.5045464 -6.5045462 -6.5045448 -6.5044937 -5.7618713 -5.7618684 -3.3046147 -3.3046072 -3.2771448 -3.2771402 -3.2564451 -3.2564438 -1.5120922 -1.5119240 -1.5108815 -1.5103630 -1.5075198 -1.5068338 -1.5042147 -1.5041471 -1.5039103 -1.5036130 -1.5033100 -1.5030545 -1.5024902 -1.5019629 -1.5007264 -1.5004931 -1.4990704 -1.4981432 -1.4972145 -1.4963888 -0.2076556 -0.0459832 -0.0058712 0.0184781 0.2684716 0.2914760 0.3397305 0.3608344 0.3848716 0.4071438 0.4367774 0.4760786 0.4818860 0.4982808 0.4988113 0.5009429 0.5116595 0.5506097 0.6397558 0.6636571 0.6779520 0.6915590 0.7055732 0.8205516 0.8707776 0.9111886 0.9187835 1.0479072 1.1048494 1.1176136 1.1952301 1.2282109 1.3017951 1.3822273 1.3844001 1.4626273 1.4746832 1.5177452 1.5189908 1.5242189 1.5400249 1.5894233 1.6085542 1.6209469 1.6895280 1.7425216 1.7591240 1.7989396 1.8017955 1.8969261 1.9207595 1.9379912 1.9582824 1.9770229 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3564.008 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1827.697 Mflops Seclr4(Backtransform (CPU)) : 0.010 1181.300 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.33260 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141908 -6.5141832 -6.5141797 -6.5141715 -6.5119903 -6.5119869 -6.5116650 -6.5116635 -6.5045463 -6.5045461 -6.5045447 -6.5044938 -5.7618712 -5.7618683 -3.3046165 -3.3046090 -3.2771446 -3.2771400 -3.2564449 -3.2564436 -1.5120905 -1.5119181 -1.5108803 -1.5103671 -1.5075230 -1.5068381 -1.5042172 -1.5041505 -1.5039077 -1.5036182 -1.5032976 -1.5030491 -1.5024888 -1.5019630 -1.5007195 -1.5004868 -1.4990685 -1.4981439 -1.4972128 -1.4963890 -0.2072856 -0.0458418 -0.0055838 0.0187249 0.2680683 0.2918091 0.3396394 0.3610555 0.3846315 0.4066273 0.4366811 0.4759779 0.4817830 0.4981946 0.4989230 0.5008721 0.5116072 0.5505916 0.6398104 0.6635779 0.6777945 0.6915751 0.7056076 0.8200447 0.8704071 0.9108765 0.9184106 1.0472021 1.1049302 1.1178933 1.1953935 1.2284292 1.3019968 1.3820892 1.3837058 1.4628936 1.4748171 1.5176711 1.5187766 1.5242806 1.5400405 1.5896922 1.6081265 1.6204109 1.6891748 1.7419848 1.7598545 1.7989645 1.8011506 1.8967285 1.9208485 1.9375996 1.9580148 1.9778437 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3960.009 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 1760.004 Mflops Seclr4(Backtransform (CPU)) : 0.010 1181.300 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.33315 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141911 -6.5141834 -6.5141798 -6.5141717 -6.5119903 -6.5119869 -6.5116649 -6.5116634 -6.5045463 -6.5045461 -6.5045447 -6.5044939 -5.7618711 -5.7618682 -3.3046183 -3.3046109 -3.2771444 -3.2771398 -3.2564448 -3.2564435 -1.5120888 -1.5119123 -1.5108790 -1.5103713 -1.5075262 -1.5068424 -1.5042197 -1.5041540 -1.5039052 -1.5036234 -1.5032853 -1.5030435 -1.5024873 -1.5019632 -1.5007127 -1.5004805 -1.4990665 -1.4981445 -1.4972110 -1.4963893 -0.2069152 -0.0457014 -0.0052962 0.0189716 0.2676630 0.2921452 0.3395476 0.3612782 0.3843893 0.4061089 0.4365864 0.4758775 0.4816796 0.4981082 0.4990327 0.5008012 0.5115565 0.5505733 0.6398651 0.6634997 0.6776401 0.6915935 0.7056422 0.8195389 0.8700356 0.9105650 0.9180361 1.0464979 1.1050132 1.1181739 1.1955594 1.2286494 1.3021991 1.3819474 1.3830118 1.4631603 1.4749488 1.5175971 1.5185641 1.5243362 1.5400566 1.5899615 1.6077054 1.6198799 1.6888196 1.7414480 1.7605584 1.7990180 1.8005059 1.8965173 1.9209233 1.9372112 1.9577380 1.9786786 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3960.009 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 1760.004 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.33370 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141913 -6.5141837 -6.5141800 -6.5141720 -6.5119903 -6.5119869 -6.5116649 -6.5116634 -6.5045462 -6.5045460 -6.5045446 -6.5044939 -5.7618710 -5.7618681 -3.3046202 -3.3046127 -3.2771443 -3.2771397 -3.2564446 -3.2564433 -1.5120872 -1.5119065 -1.5108778 -1.5103753 -1.5075293 -1.5068467 -1.5042222 -1.5041574 -1.5039030 -1.5036286 -1.5032729 -1.5030377 -1.5024859 -1.5019634 -1.5007058 -1.5004742 -1.4990645 -1.4981452 -1.4972093 -1.4963896 -0.2065442 -0.0455620 -0.0050085 0.0192183 0.2672559 0.2924840 0.3394551 0.3615025 0.3841451 0.4055887 0.4364933 0.4757773 0.4815757 0.4980216 0.4991402 0.5007303 0.5115077 0.5505550 0.6399199 0.6634223 0.6774887 0.6916142 0.7056770 0.8190342 0.8696629 0.9102540 0.9176601 1.0457944 1.1050984 1.1184555 1.1957278 1.2288714 1.3024021 1.3818018 1.3823181 1.4634274 1.4750783 1.5175235 1.5183533 1.5243854 1.5400729 1.5902310 1.6072909 1.6193542 1.6884626 1.7409112 1.7612340 1.7991014 1.7998614 1.8962929 1.9209841 1.9368263 1.9574528 1.9795273 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3564.008 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1827.697 Mflops Seclr4(Backtransform (CPU)) : 0.010 1181.300 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.33425 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141915 -6.5141839 -6.5141802 -6.5141722 -6.5119903 -6.5119869 -6.5116648 -6.5116634 -6.5045461 -6.5045459 -6.5045445 -6.5044940 -5.7618709 -5.7618680 -3.3046220 -3.3046145 -3.2771441 -3.2771395 -3.2564445 -3.2564431 -1.5120856 -1.5119007 -1.5108764 -1.5103794 -1.5075324 -1.5068510 -1.5042247 -1.5041608 -1.5039009 -1.5036338 -1.5032606 -1.5030318 -1.5024845 -1.5019635 -1.5006990 -1.5004680 -1.4990626 -1.4981458 -1.4972076 -1.4963899 -0.2061728 -0.0454236 -0.0047207 0.0194650 0.2668475 0.2928255 0.3393620 0.3617284 0.3838989 0.4050667 0.4364017 0.4756774 0.4814714 0.4979348 0.4992455 0.5006593 0.5114608 0.5505366 0.6399748 0.6633459 0.6773404 0.6916373 0.7057119 0.8185306 0.8692892 0.9099437 0.9172826 1.0450918 1.1051858 1.1187380 1.1958987 1.2290953 1.3026057 1.3816247 1.3816525 1.4636950 1.4752056 1.5174503 1.5181444 1.5244283 1.5400891 1.5905008 1.6068831 1.6188337 1.6881041 1.7403745 1.7618800 1.7992158 1.7992171 1.8960559 1.9210311 1.9364449 1.9571598 1.9803891 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 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) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3564.008 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1900.804 Mflops Seclr4(Backtransform (CPU)) : 0.020 590.650 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.33480 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141917 -6.5141842 -6.5141803 -6.5141725 -6.5119902 -6.5119869 -6.5116648 -6.5116633 -6.5045460 -6.5045458 -6.5045444 -6.5044941 -5.7618707 -5.7618679 -3.3046238 -3.3046164 -3.2771439 -3.2771393 -3.2564443 -3.2564430 -1.5120841 -1.5118950 -1.5108751 -1.5103834 -1.5075356 -1.5068553 -1.5042273 -1.5041642 -1.5038991 -1.5036390 -1.5032482 -1.5030257 -1.5024830 -1.5019637 -1.5006922 -1.5004617 -1.4990606 -1.4981465 -1.4972059 -1.4963901 -0.2058010 -0.0452863 -0.0044327 0.0197116 0.2664378 0.2931694 0.3392682 0.3619557 0.3836507 0.4045430 0.4363117 0.4755778 0.4813666 0.4978478 0.4993485 0.5005883 0.5114158 0.5505180 0.6400298 0.6632702 0.6771953 0.6916626 0.7057471 0.8180281 0.8689145 0.9096339 0.9169037 1.0443900 1.1052754 1.1190215 1.1960722 1.2293210 1.3028099 1.3809316 1.3814995 1.4639630 1.4753305 1.5173776 1.5179373 1.5244647 1.5401050 1.5907709 1.6064822 1.6183185 1.6877440 1.7398379 1.7624949 1.7985729 1.7993625 1.8958067 1.9210645 1.9360671 1.9568596 1.9812635 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3564.008 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1900.804 Mflops Seclr4(Backtransform (CPU)) : 0.020 590.650 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.33535 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141919 -6.5141844 -6.5141805 -6.5141727 -6.5119902 -6.5119869 -6.5116648 -6.5116633 -6.5045459 -6.5045458 -6.5045444 -6.5044941 -5.7618706 -5.7618678 -3.3046256 -3.3046182 -3.2771437 -3.2771392 -3.2564442 -3.2564428 -1.5120826 -1.5118894 -1.5108737 -1.5103874 -1.5075387 -1.5068595 -1.5042299 -1.5041676 -1.5038974 -1.5036441 -1.5032358 -1.5030195 -1.5024816 -1.5019638 -1.5006853 -1.5004555 -1.4990586 -1.4981471 -1.4972041 -1.4963904 -0.2054287 -0.0451499 -0.0041446 0.0199581 0.2660270 0.2935155 0.3391737 0.3621845 0.3834005 0.4040177 0.4362232 0.4754784 0.4812614 0.4977606 0.4994490 0.5005173 0.5113729 0.5504995 0.6400848 0.6631955 0.6770531 0.6916902 0.7057824 0.8175267 0.8685386 0.9093248 0.9165232 1.0436891 1.1053671 1.1193060 1.1962480 1.2295484 1.3030147 1.3802388 1.3813427 1.4642314 1.4754531 1.5173057 1.5177323 1.5244945 1.5401204 1.5910413 1.6060883 1.6178089 1.6873825 1.7393013 1.7630775 1.7979290 1.7995425 1.8955460 1.9210843 1.9356929 1.9565527 1.9821501 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3564.008 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1900.804 Mflops Seclr4(Backtransform (CPU)) : 0.010 1181.300 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.33590 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141921 -6.5141847 -6.5141807 -6.5141730 -6.5119902 -6.5119869 -6.5116647 -6.5116633 -6.5045459 -6.5045457 -6.5045443 -6.5044942 -5.7618705 -5.7618677 -3.3046274 -3.3046200 -3.2771436 -3.2771390 -3.2564440 -3.2564427 -1.5120812 -1.5118837 -1.5108722 -1.5103913 -1.5075418 -1.5068638 -1.5042325 -1.5041709 -1.5038959 -1.5036493 -1.5032234 -1.5030131 -1.5024801 -1.5019640 -1.5006785 -1.5004492 -1.4990567 -1.4981478 -1.4972024 -1.4963907 -0.2050559 -0.0450147 -0.0038565 0.0202046 0.2656155 0.2938637 0.3390786 0.3624148 0.3831483 0.4034906 0.4361363 0.4753792 0.4811557 0.4976732 0.4995470 0.5004463 0.5113322 0.5504808 0.6401400 0.6631216 0.6769141 0.6917202 0.7058179 0.8170264 0.8681617 0.9090163 0.9161413 1.0429889 1.1054610 1.1195913 1.1964264 1.2297777 1.3032201 1.3795464 1.3811821 1.4645002 1.4755731 1.5172346 1.5175293 1.5245176 1.5401350 1.5913120 1.6057014 1.6173048 1.6870197 1.7387648 1.7636267 1.7972853 1.7997568 1.8952741 1.9210908 1.9353224 1.9562395 1.9830483 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3564.008 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1827.697 Mflops Seclr4(Backtransform (CPU)) : 0.010 1181.300 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.33645 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141923 -6.5141849 -6.5141808 -6.5141732 -6.5119902 -6.5119869 -6.5116647 -6.5116632 -6.5045458 -6.5045456 -6.5045442 -6.5044943 -5.7618704 -5.7618676 -3.3046292 -3.3046218 -3.2771434 -3.2771388 -3.2564439 -3.2564425 -1.5120798 -1.5118782 -1.5108708 -1.5103953 -1.5075449 -1.5068680 -1.5042352 -1.5041743 -1.5038945 -1.5036545 -1.5032109 -1.5030066 -1.5024787 -1.5019641 -1.5006717 -1.5004430 -1.4990547 -1.4981484 -1.4972007 -1.4963910 -0.2046826 -0.0448805 -0.0035682 0.0204510 0.2652033 0.2942139 0.3389829 0.3626465 0.3828942 0.4029620 0.4360509 0.4752801 0.4810495 0.4975856 0.4996423 0.5003752 0.5112938 0.5504620 0.6401952 0.6630485 0.6767781 0.6917524 0.7058536 0.8165273 0.8677838 0.9087084 0.9157580 1.0422897 1.1055570 1.1198777 1.1966072 1.2300087 1.3034261 1.3788543 1.3810178 1.4647695 1.4756906 1.5171645 1.5173284 1.5245339 1.5401487 1.5915830 1.6053217 1.6168065 1.6866557 1.7382285 1.7641416 1.7966418 1.8000061 1.8949915 1.9210842 1.9349557 1.9559206 1.9839576 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 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) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3960.009 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1827.697 Mflops Seclr4(Backtransform (CPU)) : 0.010 1181.300 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.33700 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141925 -6.5141852 -6.5141810 -6.5141735 -6.5119902 -6.5119869 -6.5116646 -6.5116632 -6.5045457 -6.5045455 -6.5045442 -6.5044944 -5.7618703 -5.7618675 -3.3046310 -3.3046236 -3.2771432 -3.2771386 -3.2564438 -3.2564424 -1.5120784 -1.5118726 -1.5108693 -1.5103991 -1.5075480 -1.5068723 -1.5042379 -1.5041777 -1.5038934 -1.5036596 -1.5031985 -1.5029999 -1.5024772 -1.5019642 -1.5006649 -1.5004368 -1.4990527 -1.4981491 -1.4971989 -1.4963913 -0.2043089 -0.0447473 -0.0032797 0.0206974 0.2647905 0.2945659 0.3388864 0.3628796 0.3826382 0.4024317 0.4359670 0.4751812 0.4809429 0.4974980 0.4997347 0.5003041 0.5112578 0.5504432 0.6402505 0.6629763 0.6766452 0.6917868 0.7058895 0.8160293 0.8674049 0.9084011 0.9153733 1.0415912 1.1056551 1.1201650 1.1967904 1.2302415 1.3036327 1.3781625 1.3808498 1.4650392 1.4758054 1.5170954 1.5171299 1.5245434 1.5401612 1.5918543 1.6049493 1.6163139 1.6862905 1.7376922 1.7646213 1.7959986 1.8002909 1.8946988 1.9210646 1.9345930 1.9555963 1.9848777 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 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) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3564.008 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1900.804 Mflops Seclr4(Backtransform (CPU)) : 0.010 1181.300 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.33756 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141927 -6.5141854 -6.5141812 -6.5141737 -6.5119902 -6.5119869 -6.5116646 -6.5116632 -6.5045456 -6.5045455 -6.5045441 -6.5044944 -5.7618702 -5.7618674 -3.3046328 -3.3046254 -3.2771431 -3.2771385 -3.2564436 -3.2564422 -1.5120771 -1.5118672 -1.5108677 -1.5104030 -1.5075510 -1.5068765 -1.5042406 -1.5041810 -1.5038923 -1.5036648 -1.5031861 -1.5029931 -1.5024758 -1.5019643 -1.5006581 -1.5004305 -1.4990507 -1.4981497 -1.4971972 -1.4963916 -0.2039347 -0.0446153 -0.0029912 0.0209437 0.2643775 0.2949196 0.3387893 0.3631140 0.3823802 0.4018999 0.4358846 0.4750824 0.4808358 0.4974101 0.4998243 0.5002330 0.5112242 0.5504242 0.6403058 0.6629049 0.6765153 0.6918236 0.7059255 0.8155325 0.8670249 0.9080945 0.9149871 1.0408936 1.1057554 1.1204532 1.1969761 1.2304760 1.3038399 1.3774711 1.3806780 1.4653092 1.4759174 1.5169336 1.5170274 1.5245458 1.5401723 1.5921259 1.6045843 1.6158273 1.6859243 1.7371560 1.7650654 1.7953556 1.8006118 1.8943962 1.9210322 1.9342342 1.9552670 1.9858080 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2970.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3960.009 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1900.804 Mflops Seclr4(Backtransform (CPU)) : 0.020 590.650 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.33811 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141929 -6.5141857 -6.5141813 -6.5141740 -6.5119902 -6.5119869 -6.5116645 -6.5116631 -6.5045456 -6.5045454 -6.5045440 -6.5044945 -5.7618701 -5.7618673 -3.3046346 -3.3046272 -3.2771429 -3.2771383 -3.2564435 -3.2564421 -1.5120759 -1.5118617 -1.5108661 -1.5104068 -1.5075541 -1.5068807 -1.5042433 -1.5041843 -1.5038915 -1.5036699 -1.5031736 -1.5029861 -1.5024743 -1.5019645 -1.5006513 -1.5004243 -1.4990488 -1.4981504 -1.4971955 -1.4963918 -0.2035600 -0.0444843 -0.0027026 0.0211899 0.2639642 0.2952749 0.3386916 0.3633498 0.3821204 0.4013666 0.4358037 0.4749838 0.4807283 0.4973222 0.4999108 0.5001619 0.5111933 0.5504052 0.6403613 0.6628343 0.6763885 0.6918625 0.7059618 0.8150368 0.8666440 0.9077886 0.9145995 1.0401968 1.1058578 1.1207424 1.1971641 1.2307123 1.3040478 1.3767800 1.3805025 1.4655798 1.4760266 1.5167398 1.5169607 1.5245411 1.5401819 1.5923978 1.6042268 1.6153467 1.6855572 1.7366199 1.7654735 1.7947129 1.8009687 1.8940842 1.9209873 1.9338795 1.9549330 1.9867482 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 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) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3564.008 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1900.804 Mflops Seclr4(Backtransform (CPU)) : 0.010 1181.300 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.33866 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141931 -6.5141860 -6.5141815 -6.5141742 -6.5119902 -6.5119869 -6.5116645 -6.5116631 -6.5045455 -6.5045453 -6.5045439 -6.5044946 -5.7618700 -5.7618672 -3.3046364 -3.3046291 -3.2771427 -3.2771381 -3.2564433 -3.2564419 -1.5120747 -1.5118564 -1.5108645 -1.5104105 -1.5075571 -1.5068849 -1.5042461 -1.5041876 -1.5038908 -1.5036750 -1.5031612 -1.5029790 -1.5024729 -1.5019646 -1.5006444 -1.5004181 -1.4990468 -1.4981511 -1.4971937 -1.4963921 -0.2031849 -0.0443545 -0.0024138 0.0214361 0.2635509 0.2956317 0.3385932 0.3635869 0.3818587 0.4008318 0.4357244 0.4748852 0.4806203 0.4972341 0.4999942 0.5000907 0.5111650 0.5503861 0.6404168 0.6627645 0.6762647 0.6919037 0.7059982 0.8145423 0.8662620 0.9074833 0.9142105 1.0395009 1.1059622 1.1210326 1.1973546 1.2309502 1.3042562 1.3760893 1.3803233 1.4658507 1.4761329 1.5165486 1.5168953 1.5245292 1.5401896 1.5926699 1.6038768 1.6148723 1.6851891 1.7360840 1.7658456 1.7940705 1.8013615 1.8937632 1.9209299 1.9335290 1.9545946 1.9876978 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 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) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2970.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3960.009 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1900.804 Mflops Seclr4(Backtransform (CPU)) : 0.020 590.650 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.33921 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141933 -6.5141862 -6.5141816 -6.5141744 -6.5119902 -6.5119869 -6.5116644 -6.5116631 -6.5045454 -6.5045452 -6.5045439 -6.5044947 -5.7618699 -5.7618671 -3.3046382 -3.3046308 -3.2771426 -3.2771380 -3.2564432 -3.2564418 -1.5120735 -1.5118510 -1.5108629 -1.5104142 -1.5075602 -1.5068891 -1.5042488 -1.5041909 -1.5038903 -1.5036801 -1.5031488 -1.5029718 -1.5024714 -1.5019647 -1.5006377 -1.5004119 -1.4990448 -1.4981517 -1.4971920 -1.4963924 -0.2028094 -0.0442257 -0.0021250 0.0216821 0.2631376 0.2959900 0.3384942 0.3638253 0.3815952 0.4002956 0.4356465 0.4747866 0.4805118 0.4971460 0.5000196 0.5000744 0.5111396 0.5503669 0.6404724 0.6626955 0.6761439 0.6919472 0.7060348 0.8140490 0.8658791 0.9071787 0.9138202 1.0388059 1.1060688 1.1213237 1.1975474 1.2311899 1.3044653 1.3753989 1.3801403 1.4661221 1.4762361 1.5163599 1.5168313 1.5245100 1.5401953 1.5929424 1.6035346 1.6144042 1.6848202 1.7355483 1.7661819 1.7934284 1.8017901 1.8934336 1.9208605 1.9331827 1.9542521 1.9886564 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 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) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3960.009 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1827.697 Mflops Seclr4(Backtransform (CPU)) : 0.010 1181.300 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.33976 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141935 -6.5141865 -6.5141818 -6.5141747 -6.5119902 -6.5119869 -6.5116644 -6.5116630 -6.5045453 -6.5045452 -6.5045438 -6.5044947 -5.7618698 -5.7618670 -3.3046400 -3.3046326 -3.2771424 -3.2771378 -3.2564430 -3.2564416 -1.5120724 -1.5118458 -1.5108612 -1.5104179 -1.5075632 -1.5068933 -1.5042516 -1.5041942 -1.5038899 -1.5036852 -1.5031363 -1.5029644 -1.5024699 -1.5019648 -1.5006309 -1.5004057 -1.4990428 -1.4981524 -1.4971903 -1.4963927 -0.2024333 -0.0440981 -0.0018361 0.0219281 0.2627245 0.2963497 0.3383944 0.3640649 0.3813298 0.3997580 0.4355701 0.4746881 0.4804028 0.4970577 0.4999484 0.5001511 0.5111170 0.5503476 0.6405280 0.6626273 0.6760262 0.6919928 0.7060716 0.8135568 0.8654952 0.9068748 0.9134285 1.0381117 1.1061775 1.1216158 1.1977426 1.2314313 1.3046750 1.3747090 1.3799536 1.4663938 1.4763362 1.5161740 1.5167688 1.5244835 1.5401988 1.5932151 1.6032001 1.6139424 1.6844505 1.7350126 1.7664826 1.7927866 1.8022537 1.8930958 1.9207790 1.9328409 1.9539059 1.9896236 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2970.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3960.009 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1900.804 Mflops Seclr4(Backtransform (CPU)) : 0.020 590.650 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.34031 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141937 -6.5141867 -6.5141820 -6.5141749 -6.5119902 -6.5119869 -6.5116643 -6.5116630 -6.5045452 -6.5045451 -6.5045437 -6.5044948 -5.7618697 -5.7618669 -3.3046418 -3.3046344 -3.2771422 -3.2771376 -3.2564429 -3.2564415 -1.5120713 -1.5118405 -1.5108594 -1.5104216 -1.5075662 -1.5068975 -1.5042544 -1.5041975 -1.5038897 -1.5036903 -1.5031239 -1.5029569 -1.5024685 -1.5019649 -1.5006241 -1.5003995 -1.4990408 -1.4981530 -1.4971885 -1.4963930 -0.2020569 -0.0439716 -0.0015471 0.0221740 0.2623116 0.2967106 0.3382941 0.3643058 0.3810626 0.3992189 0.4354951 0.4745897 0.4802933 0.4969694 0.4998773 0.5002244 0.5110975 0.5503283 0.6405837 0.6625599 0.6759115 0.6920407 0.7061086 0.8130659 0.8651103 0.9065716 0.9130354 1.0374183 1.1062882 1.1219089 1.1979401 1.2316744 1.3048853 1.3740194 1.3797632 1.4666660 1.4764331 1.5159909 1.5167078 1.5244495 1.5402000 1.5934882 1.6028735 1.6134871 1.6840801 1.7344772 1.7667485 1.7921450 1.8027517 1.8927501 1.9206858 1.9325035 1.9535560 1.9905992 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2970.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3960.009 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1900.804 Mflops Seclr4(Backtransform (CPU)) : 0.020 590.650 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.34086 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141939 -6.5141869 -6.5141821 -6.5141752 -6.5119902 -6.5119869 -6.5116643 -6.5116630 -6.5045452 -6.5045450 -6.5045437 -6.5044949 -5.7618696 -5.7618668 -3.3046435 -3.3046362 -3.2771421 -3.2771375 -3.2564427 -3.2564413 -1.5120703 -1.5118353 -1.5108577 -1.5104252 -1.5075692 -1.5069017 -1.5042572 -1.5042008 -1.5038896 -1.5036954 -1.5031115 -1.5029493 -1.5024670 -1.5019650 -1.5006173 -1.5003933 -1.4990389 -1.4981537 -1.4971868 -1.4963933 -0.2016799 -0.0438463 -0.0012579 0.0224197 0.2618990 0.2970728 0.3381931 0.3645479 0.3807937 0.3986786 0.4354217 0.4744912 0.4801834 0.4968810 0.4998061 0.5002941 0.5110811 0.5503088 0.6406395 0.6624933 0.6757998 0.6920907 0.7061458 0.8125762 0.8647244 0.9062692 0.9126410 1.0367258 1.1064010 1.1222029 1.1981400 1.2319191 1.3050961 1.3733301 1.3795690 1.4669386 1.4765267 1.5158107 1.5166484 1.5244080 1.5401986 1.5937615 1.6025548 1.6130384 1.6837090 1.7339419 1.7669803 1.7915038 1.8032830 1.8923969 1.9205811 1.9321706 1.9532029 1.9915826 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2970.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3960.009 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1900.804 Mflops Seclr4(Backtransform (CPU)) : 0.020 590.650 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.34141 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141941 -6.5141872 -6.5141823 -6.5141754 -6.5119901 -6.5119869 -6.5116642 -6.5116629 -6.5045451 -6.5045449 -6.5045436 -6.5044949 -5.7618695 -5.7618667 -3.3046453 -3.3046380 -3.2771419 -3.2771373 -3.2564426 -3.2564412 -1.5120693 -1.5118302 -1.5108559 -1.5104287 -1.5075722 -1.5069058 -1.5042601 -1.5042041 -1.5038896 -1.5037004 -1.5030991 -1.5029416 -1.5024655 -1.5019651 -1.5006105 -1.5003871 -1.4990369 -1.4981544 -1.4971851 -1.4963936 -0.2013025 -0.0437221 -0.0009687 0.0226654 0.2614869 0.2974361 0.3380914 0.3647912 0.3805229 0.3981369 0.4353496 0.4743927 0.4800730 0.4967925 0.4997350 0.5003601 0.5110678 0.5502893 0.6406953 0.6624274 0.6756911 0.6921430 0.7061832 0.8120877 0.8643377 0.9059674 0.9122453 1.0360342 1.1065158 1.1224978 1.1983422 1.2321655 1.3053076 1.3726413 1.3793712 1.4672117 1.4766169 1.5156335 1.5165908 1.5243589 1.5401944 1.5940351 1.6022442 1.6125965 1.6833373 1.7334068 1.7671789 1.7908629 1.8038466 1.8920365 1.9204650 1.9318425 1.9528466 1.9925737 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3564.008 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1900.804 Mflops Seclr4(Backtransform (CPU)) : 0.010 1181.300 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.34196 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141943 -6.5141874 -6.5141824 -6.5141757 -6.5119901 -6.5119869 -6.5116642 -6.5116629 -6.5045450 -6.5045448 -6.5045435 -6.5044950 -5.7618694 -5.7618666 -3.3046471 -3.3046398 -3.2771417 -3.2771371 -3.2564424 -3.2564410 -1.5120683 -1.5118251 -1.5108541 -1.5104322 -1.5075752 -1.5069100 -1.5042629 -1.5042073 -1.5038898 -1.5037055 -1.5030867 -1.5029338 -1.5024640 -1.5019651 -1.5006037 -1.5003810 -1.4990349 -1.4981550 -1.4971833 -1.4963939 -0.2009247 -0.0435992 -0.0006795 0.0229110 0.2610753 0.2978006 0.3379891 0.3650356 0.3802505 0.3975939 0.4352790 0.4742941 0.4799621 0.4967040 0.4996638 0.5004223 0.5110579 0.5502696 0.6407512 0.6623623 0.6755854 0.6921974 0.7062208 0.8116004 0.8639499 0.9056664 0.9118483 1.0353435 1.1066327 1.1227938 1.1985467 1.2324135 1.3055198 1.3719529 1.3791697 1.4674851 1.4767035 1.5154594 1.5165348 1.5243021 1.5401874 1.5943090 1.6019417 1.6121614 1.6829651 1.7328719 1.7673456 1.7902224 1.8044411 1.8916691 1.9203378 1.9315192 1.9524873 1.9935720 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3564.008 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1900.804 Mflops Seclr4(Backtransform (CPU)) : 0.010 1181.300 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.34251 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141945 -6.5141877 -6.5141826 -6.5141759 -6.5119901 -6.5119869 -6.5116641 -6.5116629 -6.5045449 -6.5045448 -6.5045434 -6.5044951 -5.7618693 -5.7618665 -3.3046489 -3.3046416 -3.2771416 -3.2771370 -3.2564423 -3.2564409 -1.5120674 -1.5118201 -1.5108522 -1.5104357 -1.5075782 -1.5069141 -1.5042657 -1.5042106 -1.5038901 -1.5037105 -1.5030743 -1.5029259 -1.5024626 -1.5019652 -1.5005970 -1.5003748 -1.4990329 -1.4981557 -1.4971816 -1.4963941 -0.2005464 -0.0434773 -0.0003901 0.0231564 0.2606644 0.2981661 0.3378862 0.3652812 0.3799763 0.3970496 0.4352099 0.4741955 0.4798507 0.4966155 0.4995927 0.5004806 0.5110513 0.5502499 0.6408071 0.6622979 0.6754827 0.6922540 0.7062586 0.8111143 0.8635613 0.9053662 0.9114499 1.0346536 1.1067516 1.1230906 1.1987535 1.2326632 1.3057325 1.3712648 1.3789645 1.4677590 1.4767866 1.5152886 1.5164806 1.5242375 1.5401773 1.5945831 1.6016473 1.6117332 1.6825922 1.7323372 1.7674816 1.7895822 1.8050651 1.8912952 1.9201997 1.9312009 1.9521253 1.9945773 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3564.008 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1900.804 Mflops Seclr4(Backtransform (CPU)) : 0.010 1181.300 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.34306 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141947 -6.5141879 -6.5141827 -6.5141761 -6.5119901 -6.5119869 -6.5116641 -6.5116628 -6.5045448 -6.5045447 -6.5045434 -6.5044952 -5.7618692 -5.7618665 -3.3046506 -3.3046433 -3.2771414 -3.2771368 -3.2564421 -3.2564408 -1.5120666 -1.5118151 -1.5108503 -1.5104392 -1.5075811 -1.5069183 -1.5042686 -1.5042138 -1.5038905 -1.5037155 -1.5030619 -1.5029179 -1.5024611 -1.5019653 -1.5005902 -1.5003687 -1.4990309 -1.4981564 -1.4971799 -1.4963944 -0.2001677 -0.0433567 -0.0001007 0.0234018 0.2602541 0.2985327 0.3377826 0.3655279 0.3797004 0.3965042 0.4351421 0.4740968 0.4797388 0.4965269 0.4995215 0.5005349 0.5110483 0.5502301 0.6408631 0.6622342 0.6753829 0.6923128 0.7062966 0.8106295 0.8631718 0.9050667 0.9110503 1.0339646 1.1068725 1.1233885 1.1989625 1.2329145 1.3059458 1.3705771 1.3787556 1.4680332 1.4768659 1.5151211 1.5164282 1.5241651 1.5401639 1.5948576 1.6013612 1.6113122 1.6822189 1.7318027 1.7675882 1.7889423 1.8057171 1.8909150 1.9200509 1.9308876 1.9517607 1.9955892 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3564.008 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1900.804 Mflops Seclr4(Backtransform (CPU)) : 0.010 1181.300 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.34361 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141949 -6.5141882 -6.5141829 -6.5141764 -6.5119901 -6.5119869 -6.5116641 -6.5116628 -6.5045448 -6.5045446 -6.5045433 -6.5044952 -5.7618691 -5.7618664 -3.3046524 -3.3046451 -3.2771412 -3.2771366 -3.2564420 -3.2564406 -1.5120657 -1.5118102 -1.5108484 -1.5104426 -1.5075841 -1.5069224 -1.5042715 -1.5042170 -1.5038911 -1.5037206 -1.5030495 -1.5029098 -1.5024596 -1.5019653 -1.5005835 -1.5003625 -1.4990289 -1.4981570 -1.4971781 -1.4963947 -0.1997885 -0.0432373 0.0001888 0.0236470 0.2598445 0.2989002 0.3376784 0.3657757 0.3794228 0.3959575 0.4350758 0.4739979 0.4796264 0.4964384 0.4994504 0.5005851 0.5110487 0.5502102 0.6409192 0.6621713 0.6752862 0.6923737 0.7063347 0.8101460 0.8627813 0.9047679 0.9106494 1.0332764 1.1069955 1.1236873 1.1991739 1.2331673 1.3061597 1.3698899 1.3785430 1.4683079 1.4769414 1.5149570 1.5163777 1.5240849 1.5401472 1.5951323 1.6010834 1.6108983 1.6818451 1.7312684 1.7676667 1.7883028 1.8063955 1.8905287 1.9198916 1.9305795 1.9513937 1.9966075 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3564.008 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1900.804 Mflops Seclr4(Backtransform (CPU)) : 0.010 1181.300 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.34416 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141951 -6.5141884 -6.5141831 -6.5141766 -6.5119901 -6.5119869 -6.5116640 -6.5116628 -6.5045447 -6.5045445 -6.5045432 -6.5044953 -5.7618690 -5.7618663 -3.3046541 -3.3046469 -3.2771411 -3.2771365 -3.2564419 -3.2564405 -1.5120650 -1.5118054 -1.5108464 -1.5104459 -1.5075870 -1.5069265 -1.5042743 -1.5042202 -1.5038917 -1.5037256 -1.5030371 -1.5029016 -1.5024581 -1.5019654 -1.5005767 -1.5003564 -1.4990269 -1.4981577 -1.4971764 -1.4963950 -0.1994089 -0.0431191 0.0004784 0.0238921 0.2594358 0.2992687 0.3375735 0.3660246 0.3791436 0.3954097 0.4350109 0.4738990 0.4795135 0.4963498 0.4993793 0.5006312 0.5110528 0.5501902 0.6409753 0.6621091 0.6751924 0.6924367 0.7063731 0.8096637 0.8623900 0.9044700 0.9102473 1.0325892 1.1071205 1.1239871 1.1993874 1.2334218 1.3063743 1.3692030 1.3783268 1.4685830 1.4770130 1.5147965 1.5163290 1.5239967 1.5401269 1.5954073 1.6008139 1.6104917 1.6814709 1.7307344 1.7677188 1.7876637 1.8070988 1.8901367 1.9197221 1.9302766 1.9510243 1.9976319 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3533.932 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1174.645 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.34471 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141948 -6.5141832 -6.5141816 -6.5141769 -6.5119898 -6.5119869 -6.5116640 -6.5116626 -6.5045446 -6.5045445 -6.5045431 -6.5044946 -5.7618687 -5.7618662 -3.3046547 -3.3046486 -3.2771409 -3.2771362 -3.2564417 -3.2564403 -1.5120493 -1.5118005 -1.5108414 -1.5104492 -1.5075870 -1.5069306 -1.5042772 -1.5041988 -1.5038765 -1.5037306 -1.5030248 -1.5028180 -1.5024566 -1.5019468 -1.5005700 -1.5003446 -1.4990230 -1.4981584 -1.4971746 -1.4963953 -0.1990285 -0.0430022 0.0007694 0.0241371 0.2590280 0.2996381 0.3374694 0.3662745 0.3788628 0.3948608 0.4349473 0.4738045 0.4794006 0.4962614 0.4993082 0.5006730 0.5110612 0.5501701 0.6410314 0.6620609 0.6751052 0.6925019 0.7064116 0.8091840 0.8619977 0.9041748 0.9098439 1.0319028 1.1072501 1.1242878 1.1996032 1.2336779 1.3065914 1.3685166 1.3781174 1.4688592 1.4770806 1.5146396 1.5162845 1.5239005 1.5401030 1.5956896 1.6005529 1.6100942 1.6810963 1.7302031 1.7677457 1.7870250 1.8078252 1.8897392 1.9195783 1.9299793 1.9506597 1.9986621 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1812.273 Mflops Seclr4(Backtransform (CPU)) : 0.010 1174.645 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.34526 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141950 -6.5141834 -6.5141819 -6.5141771 -6.5119898 -6.5119869 -6.5116639 -6.5116625 -6.5045445 -6.5045444 -6.5045431 -6.5044947 -5.7618686 -5.7618661 -3.3046564 -3.3046504 -3.2771407 -3.2771361 -3.2564416 -3.2564401 -1.5120485 -1.5117958 -1.5108394 -1.5104525 -1.5075899 -1.5069347 -1.5042801 -1.5042020 -1.5038779 -1.5037356 -1.5030125 -1.5028095 -1.5024551 -1.5019466 -1.5005633 -1.5003385 -1.4990210 -1.4981591 -1.4971729 -1.4963956 -0.1986480 -0.0428864 0.0010591 0.0243820 0.2586212 0.3000083 0.3373632 0.3665255 0.3785803 0.3943107 0.4348852 0.4737052 0.4792867 0.4961728 0.4992371 0.5007106 0.5110726 0.5501499 0.6410876 0.6620001 0.6750173 0.6925692 0.7064504 0.8087043 0.8616046 0.9038784 0.9094393 1.0312173 1.1073791 1.1245895 1.1998212 1.2339355 1.3068071 1.3678306 1.3778939 1.4691352 1.4771441 1.5144864 1.5162396 1.5237963 1.5400752 1.5959651 1.6003003 1.6097025 1.6807213 1.7296695 1.7677490 1.7863866 1.8085732 1.8893364 1.9193880 1.9296876 1.9502860 1.9996980 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2995.212 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3993.616 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1843.207 Mflops Seclr4(Backtransform (CPU)) : 0.010 1175.336 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.34581 MATRIX SIZE 711 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141955 -6.5141838 -6.5141831 -6.5141775 -6.5119969 -6.5119903 -6.5116681 -6.5116640 -6.5045482 -6.5045465 -6.5045446 -6.5044987 -5.7618685 -5.7618660 -3.3046582 -3.3046522 -3.2771406 -3.2771372 -3.2564416 -3.2564401 -1.5120524 -1.5118165 -1.5108507 -1.5104574 -1.5076039 -1.5069599 -1.5042832 -1.5042148 -1.5038937 -1.5037440 -1.5030391 -1.5028403 -1.5024943 -1.5020048 -1.5005997 -1.5003882 -1.4990670 -1.4982393 -1.4972075 -1.4964098 -0.1982671 -0.0427721 0.0013488 0.0246263 0.2582153 0.3003789 0.3372514 0.3667775 0.3782957 0.3937538 0.4348244 0.4736018 0.4791721 0.4960843 0.4991657 0.5007431 0.5110871 0.5501277 0.6411439 0.6619341 0.6749301 0.6926386 0.7064832 0.8082257 0.8612107 0.9035826 0.9090331 1.0305303 1.1075064 1.1248911 1.2000353 1.2341917 1.3070029 1.3671449 1.3776377 1.4694040 1.4771979 1.5143370 1.5161371 1.5236833 1.5400190 1.5962139 1.6000420 1.6093139 1.6803255 1.7291333 1.7674964 1.7856308 1.8093409 1.8889204 1.9191622 1.9294014 1.9498669 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 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) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3594.254 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1916.936 Mflops Seclr4(Backtransform (CPU)) : 0.010 1175.336 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.34637 MATRIX SIZE 711 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141957 -6.5141840 -6.5141833 -6.5141777 -6.5119969 -6.5119903 -6.5116680 -6.5116640 -6.5045481 -6.5045464 -6.5045446 -6.5044988 -5.7618684 -5.7618660 -3.3046599 -3.3046539 -3.2771404 -3.2771371 -3.2564414 -3.2564400 -1.5120518 -1.5118119 -1.5108486 -1.5104605 -1.5076068 -1.5069639 -1.5042861 -1.5042180 -1.5038951 -1.5037489 -1.5030271 -1.5028324 -1.5024926 -1.5020043 -1.5005932 -1.5003822 -1.4990650 -1.4982401 -1.4972058 -1.4964101 -0.1978857 -0.0426588 0.0016386 0.0248708 0.2578106 0.3007508 0.3371440 0.3670305 0.3780101 0.3932016 0.4347649 0.4735021 0.4790572 0.4959959 0.4990946 0.5007719 0.5111062 0.5501074 0.6412001 0.6618746 0.6748481 0.6927101 0.7065224 0.8077486 0.8608158 0.9032879 0.9086260 1.0298467 1.1076393 1.1251948 1.2002577 1.2344524 1.3072199 1.3664597 1.3774073 1.4696808 1.4772529 1.5141916 1.5160952 1.5235630 1.5399839 1.5964900 1.5998064 1.6089374 1.6799499 1.7286002 1.7674570 1.7849936 1.8101269 1.8885079 1.9189528 1.9291213 1.9494897 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3564.008 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1900.804 Mflops Seclr4(Backtransform (CPU)) : 0.010 1168.733 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.34692 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141959 -6.5141841 -6.5141807 -6.5141780 -6.5119969 -6.5119897 -6.5116680 -6.5116640 -6.5045480 -6.5045462 -6.5045426 -6.5044989 -5.7618683 -5.7618659 -3.3046617 -3.3046553 -3.2771403 -3.2771369 -3.2564413 -3.2564395 -1.5120512 -1.5118063 -1.5108465 -1.5104354 -1.5076089 -1.5069679 -1.5042890 -1.5042212 -1.5038746 -1.5036517 -1.5030151 -1.5028237 -1.5024909 -1.5019932 -1.5005854 -1.5003762 -1.4990629 -1.4982405 -1.4972040 -1.4964036 -0.1975038 -0.0425469 0.0019293 0.0251152 0.2574074 0.3011237 0.3370368 0.3672854 0.3777229 0.3926484 0.4347068 0.4734022 0.4789532 0.4959102 0.4990236 0.5007963 0.5111290 0.5500907 0.6412590 0.6618159 0.6747690 0.6927837 0.7065623 0.8072727 0.8604202 0.9029940 0.9082188 1.0291647 1.1077741 1.1254994 1.2004844 1.2347147 1.3074374 1.3657825 1.3771736 1.4699580 1.4773040 1.5140659 1.5160971 1.5234345 1.5399509 1.5967663 1.5995793 1.6085716 1.6795793 1.7280675 1.7674007 1.7843568 1.8109399 1.8880907 1.9187508 1.9288485 1.9491108 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3960.009 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1900.804 Mflops Seclr4(Backtransform (CPU)) : 0.010 1168.733 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.34747 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141961 -6.5141842 -6.5141810 -6.5141782 -6.5119969 -6.5119897 -6.5116679 -6.5116639 -6.5045480 -6.5045461 -6.5045425 -6.5044990 -5.7618682 -5.7618658 -3.3046634 -3.3046570 -3.2771401 -3.2771367 -3.2564411 -3.2564394 -1.5120507 -1.5118018 -1.5108444 -1.5104385 -1.5076118 -1.5069719 -1.5042919 -1.5042244 -1.5038761 -1.5036568 -1.5030032 -1.5028157 -1.5024892 -1.5019928 -1.5005788 -1.5003702 -1.4990609 -1.4982413 -1.4972023 -1.4964040 -0.1971216 -0.0424362 0.0022192 0.0253595 0.2570049 0.3014972 0.3369281 0.3675404 0.3774343 0.3920942 0.4346500 0.4733021 0.4788372 0.4958219 0.4989526 0.5008163 0.5111558 0.5500701 0.6413153 0.6617578 0.6746929 0.6928594 0.7066019 0.8067981 0.8600237 0.9027010 0.9078093 1.0284828 1.1079110 1.1258049 1.2007112 1.2349785 1.3076556 1.3650982 1.3769360 1.4702356 1.4773501 1.5139287 1.5160593 1.5232978 1.5399071 1.5970430 1.5993609 1.6082108 1.6792031 1.7275350 1.7673240 1.7837205 1.8117576 1.8876692 1.9185226 1.9285807 1.9487303 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3960.009 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1827.697 Mflops Seclr4(Backtransform (CPU)) : 0.010 1168.733 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.34802 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141963 -6.5141844 -6.5141812 -6.5141784 -6.5119968 -6.5119897 -6.5116679 -6.5116639 -6.5045479 -6.5045460 -6.5045424 -6.5044991 -5.7618681 -5.7618657 -3.3046651 -3.3046588 -3.2771399 -3.2771365 -3.2564410 -3.2564392 -1.5120502 -1.5117973 -1.5108422 -1.5104415 -1.5076146 -1.5069758 -1.5042949 -1.5042275 -1.5038777 -1.5036619 -1.5029913 -1.5028076 -1.5024874 -1.5019924 -1.5005723 -1.5003643 -1.4990589 -1.4982420 -1.4972005 -1.4964043 -0.1967388 -0.0423269 0.0025092 0.0256036 0.2566037 0.3018714 0.3368188 0.3677963 0.3771441 0.3915390 0.4345946 0.4732017 0.4787208 0.4957337 0.4988817 0.5008318 0.5111863 0.5500495 0.6413717 0.6617003 0.6746197 0.6929371 0.7066416 0.8063248 0.8596264 0.9024088 0.9073987 1.0278018 1.1080497 1.1261114 1.2009400 1.2352438 1.3078744 1.3644143 1.3766949 1.4705136 1.4773916 1.5137958 1.5160233 1.5231530 1.5398588 1.5973199 1.5991510 1.6078580 1.6788267 1.7270027 1.7672305 1.7830845 1.8125893 1.8872434 1.9182857 1.9283193 1.9483483 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2970.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3960.009 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1900.804 Mflops Seclr4(Backtransform (CPU)) : 0.010 1168.733 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.34857 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141965 -6.5141845 -6.5141815 -6.5141787 -6.5119968 -6.5119897 -6.5116679 -6.5116639 -6.5045478 -6.5045460 -6.5045423 -6.5044991 -5.7618680 -5.7618656 -3.3046668 -3.3046605 -3.2771398 -3.2771364 -3.2564409 -3.2564391 -1.5120497 -1.5117929 -1.5108400 -1.5104445 -1.5076175 -1.5069798 -1.5042978 -1.5042307 -1.5038794 -1.5036671 -1.5029794 -1.5027994 -1.5024856 -1.5019919 -1.5005657 -1.5003583 -1.4990569 -1.4982428 -1.4971988 -1.4964046 -0.1963557 -0.0422188 0.0027992 0.0258476 0.2562038 0.3022463 0.3367088 0.3680532 0.3768525 0.3909828 0.4345404 0.4731010 0.4786038 0.4956456 0.4988108 0.5008428 0.5112208 0.5500288 0.6414282 0.6616435 0.6745494 0.6930169 0.7066816 0.8058529 0.8592283 0.9021175 0.9069869 1.0271217 1.1081904 1.1264189 1.2011711 1.2355106 1.3080938 1.3637309 1.3764502 1.4707920 1.4774283 1.5136672 1.5159893 1.5230000 1.5398061 1.5975970 1.5989498 1.6075133 1.6784501 1.7264708 1.7671213 1.7824490 1.8134333 1.8868137 1.9180401 1.9280645 1.9479649 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2970.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3960.009 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1900.804 Mflops Seclr4(Backtransform (CPU)) : 0.010 1168.733 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.34912 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141967 -6.5141847 -6.5141817 -6.5141789 -6.5119968 -6.5119897 -6.5116678 -6.5116638 -6.5045477 -6.5045459 -6.5045423 -6.5044992 -5.7618679 -5.7618655 -3.3046685 -3.3046622 -3.2771396 -3.2771362 -3.2564407 -3.2564390 -1.5120493 -1.5117885 -1.5108377 -1.5104475 -1.5076203 -1.5069838 -1.5043007 -1.5042338 -1.5038811 -1.5036722 -1.5029675 -1.5027912 -1.5024838 -1.5019915 -1.5005592 -1.5003524 -1.4990548 -1.4982435 -1.4971970 -1.4964049 -0.1959721 -0.0421121 0.0030892 0.0260914 0.2558052 0.3026219 0.3365983 0.3683109 0.3765594 0.3904258 0.4344876 0.4730000 0.4784863 0.4955575 0.4987399 0.5008494 0.5112590 0.5500079 0.6414847 0.6615874 0.6744820 0.6930988 0.7067218 0.8053822 0.8588293 0.9018271 0.9065740 1.0264425 1.1083331 1.1267274 1.2014042 1.2357789 1.3083138 1.3630479 1.3762020 1.4710708 1.4774602 1.5135430 1.5159571 1.5228389 1.5397488 1.5978745 1.5987572 1.6071768 1.6780732 1.7259392 1.7669974 1.7818139 1.8142885 1.8863801 1.9177863 1.9278164 1.9475802 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3893.362 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1868.814 Mflops Seclr4(Backtransform (CPU)) : 0.010 1155.583 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.34967 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141968 -6.5141837 -6.5141814 -6.5141789 -6.5119911 -6.5119875 -6.5116654 -6.5116638 -6.5045449 -6.5045440 -6.5045422 -6.5044983 -5.7618678 -5.7618653 -3.3046703 -3.3046637 -3.2771374 -3.2771361 -3.2564404 -3.2564384 -1.5119935 -1.5117841 -1.5108337 -1.5104263 -1.5076213 -1.5069505 -1.5042852 -1.5042348 -1.5038505 -1.5036753 -1.5029433 -1.5027722 -1.5024812 -1.5019832 -1.5005416 -1.5003046 -1.4990486 -1.4982279 -1.4971523 -1.4963824 -0.1955881 -0.0420066 0.0033793 0.0263351 0.2554084 0.3029985 0.3364877 0.3685700 0.3762650 0.3898683 0.4344369 0.4728994 0.4783716 0.4954698 0.4986774 0.5008528 0.5113144 0.5499925 0.6415490 0.6615341 0.6744177 0.6931871 0.7067628 0.8049153 0.8584297 0.9015391 0.9061603 1.0257643 1.1084781 1.1270369 1.2016400 1.2360487 1.3085345 1.3623686 1.3759520 1.4713569 1.4774877 1.5134363 1.5159270 1.5226718 1.5396880 1.5981570 1.5985733 1.6068674 1.6776967 1.7254868 1.7668709 1.7811943 1.8151572 1.8859443 1.9175428 1.9275894 1.9471973 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3893.362 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1868.814 Mflops Seclr4(Backtransform (CPU)) : 0.010 1155.583 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.35022 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141970 -6.5141839 -6.5141816 -6.5141792 -6.5119911 -6.5119875 -6.5116654 -6.5116638 -6.5045448 -6.5045439 -6.5045421 -6.5044984 -5.7618677 -5.7618652 -3.3046720 -3.3046654 -3.2771373 -3.2771359 -3.2564403 -3.2564382 -1.5119930 -1.5117799 -1.5108315 -1.5104292 -1.5076241 -1.5069544 -1.5042882 -1.5042380 -1.5038526 -1.5036804 -1.5029315 -1.5027638 -1.5024794 -1.5019828 -1.5005351 -1.5002987 -1.4990466 -1.4982287 -1.4971506 -1.4963828 -0.1952036 -0.0419026 0.0036693 0.0265785 0.2550126 0.3033754 0.3363759 0.3688296 0.3759691 0.3893095 0.4343866 0.4727978 0.4782531 0.4953821 0.4986066 0.5008506 0.5113601 0.5499715 0.6416055 0.6614792 0.6743560 0.6932730 0.7068034 0.8044473 0.8580292 0.9012505 0.9057452 1.0250870 1.1086246 1.1273473 1.2018774 1.2363199 1.3087557 1.3616865 1.3756969 1.4716365 1.4775097 1.5133213 1.5158985 1.5224943 1.5396212 1.5983980 1.5984350 1.6065477 1.6773195 1.7249557 1.7667207 1.7805601 1.8160312 1.8855035 1.9172725 1.9273555 1.9468101 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5005.752 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.010 1155.583 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.35077 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141972 -6.5141840 -6.5141819 -6.5141794 -6.5119911 -6.5119875 -6.5116653 -6.5116637 -6.5045448 -6.5045438 -6.5045420 -6.5044984 -5.7618676 -5.7618651 -3.3046737 -3.3046671 -3.2771371 -3.2771357 -3.2564401 -3.2564381 -1.5119926 -1.5117757 -1.5108292 -1.5104320 -1.5076269 -1.5069583 -1.5042912 -1.5042411 -1.5038548 -1.5036854 -1.5029197 -1.5027553 -1.5024776 -1.5019824 -1.5005286 -1.5002929 -1.4990445 -1.4982295 -1.4971490 -1.4963831 -0.1948188 -0.0417999 0.0039594 0.0268218 0.2546182 0.3037530 0.3362635 0.3690900 0.3756718 0.3887498 0.4343376 0.4726959 0.4781341 0.4952944 0.4985359 0.5008441 0.5114095 0.5499504 0.6416620 0.6614250 0.6742973 0.6933610 0.7068442 0.8039807 0.8576279 0.9009627 0.9053289 1.0244105 1.1087730 1.1276586 1.2021168 1.2365926 1.3089775 1.3610049 1.3754382 1.4719166 1.4775267 1.5132110 1.5158718 1.5223085 1.5395496 1.5982313 1.5987133 1.6062364 1.6769420 1.7244249 1.7665589 1.7799264 1.8169128 1.8850593 1.9169944 1.9271289 1.9464219 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3504.026 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1946.681 Mflops Seclr4(Backtransform (CPU)) : 0.020 577.792 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.35132 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141974 -6.5141841 -6.5141821 -6.5141796 -6.5119911 -6.5119875 -6.5116653 -6.5116637 -6.5045447 -6.5045438 -6.5045420 -6.5044985 -5.7618675 -5.7618650 -3.3046754 -3.3046688 -3.2771369 -3.2771356 -3.2564400 -3.2564379 -1.5119922 -1.5117716 -1.5108269 -1.5104347 -1.5076297 -1.5069622 -1.5042941 -1.5042442 -1.5038570 -1.5036905 -1.5029080 -1.5027467 -1.5024758 -1.5019819 -1.5005221 -1.5002870 -1.4990425 -1.4982303 -1.4971473 -1.4963835 -0.1944334 -0.0416986 0.0042495 0.0270649 0.2542253 0.3041312 0.3361505 0.3693513 0.3753731 0.3881892 0.4342898 0.4725936 0.4780146 0.4952069 0.4984652 0.5008332 0.5114626 0.5499292 0.6417186 0.6613714 0.6742414 0.6934510 0.7068852 0.8035155 0.8572259 0.9006760 0.9049115 1.0237350 1.1089232 1.1279709 1.2023582 1.2368667 1.3091999 1.3603237 1.3751761 1.4721971 1.4775385 1.5131056 1.5158469 1.5221147 1.5394733 1.5980732 1.5989918 1.6059336 1.6765645 1.7238944 1.7663862 1.7792931 1.8178008 1.8846120 1.9167087 1.9269098 1.9460326 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3893.362 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1796.937 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.35187 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141976 -6.5141843 -6.5141824 -6.5141799 -6.5119911 -6.5119876 -6.5116652 -6.5116637 -6.5045446 -6.5045437 -6.5045419 -6.5044986 -5.7618674 -5.7618649 -3.3046771 -3.3046705 -3.2771368 -3.2771354 -3.2564398 -3.2564378 -1.5119919 -1.5117676 -1.5108246 -1.5104375 -1.5076324 -1.5069660 -1.5042971 -1.5042473 -1.5038593 -1.5036956 -1.5028963 -1.5027382 -1.5024739 -1.5019814 -1.5005156 -1.5002812 -1.4990405 -1.4982311 -1.4971456 -1.4963838 -0.1940477 -0.0415986 0.0045397 0.0273077 0.2538340 0.3045100 0.3360369 0.3696134 0.3750732 0.3876279 0.4342432 0.4724909 0.4778946 0.4951195 0.4983945 0.5008181 0.5115193 0.5499079 0.6417752 0.6613184 0.6741883 0.6935430 0.7069264 0.8030516 0.8568231 0.9003901 0.9044931 1.0230604 1.1090754 1.1282841 1.2026017 1.2371422 1.3094229 1.3596430 1.3749106 1.4724779 1.4775451 1.5130051 1.5158237 1.5219127 1.5393920 1.5979236 1.5992706 1.6056394 1.6761868 1.7233642 1.7662034 1.7786603 1.8186944 1.8841616 1.9164156 1.9266984 1.9456423 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3893.362 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1868.814 Mflops Seclr4(Backtransform (CPU)) : 0.010 1155.583 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.35242 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141978 -6.5141844 -6.5141826 -6.5141801 -6.5119912 -6.5119876 -6.5116652 -6.5116636 -6.5045445 -6.5045436 -6.5045418 -6.5044987 -5.7618673 -5.7618648 -3.3046788 -3.3046722 -3.2771366 -3.2771353 -3.2564397 -3.2564377 -1.5119915 -1.5117635 -1.5108223 -1.5104401 -1.5076352 -1.5069699 -1.5043001 -1.5042503 -1.5038616 -1.5037006 -1.5028846 -1.5027297 -1.5024720 -1.5019809 -1.5005091 -1.5002754 -1.4990385 -1.4982319 -1.4971439 -1.4963842 -0.1936616 -0.0415001 0.0048298 0.0275504 0.2534443 0.3048893 0.3359227 0.3698764 0.3747719 0.3870658 0.4341979 0.4723879 0.4777741 0.4950323 0.4983239 0.5007988 0.5115795 0.5498865 0.6418318 0.6612660 0.6741381 0.6936369 0.7069678 0.8025891 0.8564196 0.9001052 0.9040735 1.0223868 1.1092295 1.1285983 1.2028473 1.2374191 1.3096466 1.3589628 1.3746417 1.4727592 1.4775463 1.5129096 1.5158021 1.5217026 1.5393058 1.5977827 1.5995496 1.6053540 1.6758089 1.7228344 1.7660114 1.7780280 1.8195925 1.8837083 1.9161152 1.9264951 1.9452511 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2920.022 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3893.362 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1868.814 Mflops Seclr4(Backtransform (CPU)) : 0.010 1155.583 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.35297 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141980 -6.5141846 -6.5141828 -6.5141803 -6.5119912 -6.5119876 -6.5116652 -6.5116636 -6.5045445 -6.5045436 -6.5045417 -6.5044988 -5.7618672 -5.7618647 -3.3046804 -3.3046739 -3.2771365 -3.2771351 -3.2564396 -3.2564375 -1.5119913 -1.5117596 -1.5108200 -1.5104428 -1.5076379 -1.5069738 -1.5043031 -1.5042534 -1.5038641 -1.5037056 -1.5028730 -1.5027211 -1.5024701 -1.5019804 -1.5005027 -1.5002696 -1.4990365 -1.4982327 -1.4971422 -1.4963845 -0.1932750 -0.0414029 0.0051200 0.0277929 0.2530561 0.3052693 0.3358078 0.3701401 0.3744694 0.3865029 0.4341538 0.4722845 0.4776531 0.4949453 0.4982533 0.5007753 0.5116433 0.5498651 0.6418885 0.6612141 0.6740907 0.6937329 0.7070095 0.8021279 0.8560154 0.8998213 0.9036529 1.0217141 1.1093854 1.1289135 1.2030948 1.2376975 1.3098708 1.3582830 1.3743695 1.4730409 1.4775421 1.5128192 1.5157821 1.5214845 1.5392148 1.5976502 1.5998289 1.6050772 1.6754309 1.7223049 1.7658106 1.7773962 1.8204941 1.8832523 1.9158079 1.9262999 1.9448590 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 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) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1852.954 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.036 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.35352 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141948 -6.5141847 -6.5141831 -6.5141750 -6.5119909 -6.5119876 -6.5116651 -6.5116636 -6.5045441 -6.5045435 -6.5045417 -6.5044986 -5.7618670 -5.7618646 -3.3046814 -3.3046756 -3.2771363 -3.2771350 -3.2564393 -3.2564374 -1.5119595 -1.5117557 -1.5108125 -1.5104453 -1.5076407 -1.5069769 -1.5043037 -1.5042359 -1.5038665 -1.5037106 -1.5027685 -1.5027126 -1.5024678 -1.5019799 -1.5004962 -1.5002413 -1.4990342 -1.4982335 -1.4971404 -1.4963849 -0.1928877 -0.0413072 0.0054101 0.0280362 0.2526697 0.3056498 0.3356924 0.3704047 0.3741665 0.3859394 0.4341110 0.4721821 0.4775315 0.4948585 0.4981842 0.5007477 0.5117128 0.5498435 0.6419451 0.6611680 0.6740462 0.6938335 0.7070513 0.8016723 0.8556105 0.8995384 0.9032313 1.0210423 1.1095470 1.1292312 1.2033443 1.2379809 1.3100965 1.3576038 1.3740938 1.4733278 1.4775325 1.5127340 1.5157636 1.5212588 1.5391188 1.5975325 1.6001093 1.6048092 1.6750529 1.7217759 1.7656019 1.7767723 1.8213985 1.8827954 1.9154936 1.9261131 1.9444666 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2895.241 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1852.954 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.036 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.35407 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141950 -6.5141848 -6.5141833 -6.5141752 -6.5119909 -6.5119876 -6.5116650 -6.5116635 -6.5045441 -6.5045434 -6.5045416 -6.5044987 -5.7618669 -5.7618645 -3.3046831 -3.3046773 -3.2771362 -3.2771348 -3.2564392 -3.2564372 -1.5119595 -1.5117519 -1.5108100 -1.5104479 -1.5076434 -1.5069808 -1.5043066 -1.5042390 -1.5038690 -1.5037156 -1.5027573 -1.5027040 -1.5024658 -1.5019793 -1.5004898 -1.5002355 -1.4990322 -1.4982343 -1.4971387 -1.4963853 -0.1925003 -0.0412129 0.0057003 0.0282783 0.2522849 0.3060309 0.3355764 0.3706700 0.3738614 0.3853751 0.4340693 0.4720778 0.4774095 0.4947718 0.4981138 0.5007162 0.5117832 0.5498218 0.6420018 0.6611174 0.6740044 0.6939334 0.7070934 0.8012139 0.8552048 0.8992564 0.9028086 1.0203714 1.1097066 1.1295482 1.2035959 1.2382620 1.3103220 1.3569250 1.3738149 1.4736104 1.4775173 1.5126539 1.5157465 1.5210246 1.5390179 1.5974170 1.6003891 1.6045501 1.6746747 1.7212472 1.7653858 1.7761413 1.8223047 1.8823343 1.9151727 1.9259350 1.9440730 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4963.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.036 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.35463 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141952 -6.5141850 -6.5141836 -6.5141754 -6.5119909 -6.5119876 -6.5116650 -6.5116635 -6.5045440 -6.5045434 -6.5045415 -6.5044988 -5.7618668 -5.7618644 -3.3046848 -3.3046790 -3.2771360 -3.2771346 -3.2564391 -3.2564371 -1.5119595 -1.5117481 -1.5108075 -1.5104504 -1.5076461 -1.5069846 -1.5043095 -1.5042421 -1.5038716 -1.5037206 -1.5027462 -1.5026955 -1.5024636 -1.5019787 -1.5004834 -1.5002297 -1.4990302 -1.4982351 -1.4971370 -1.4963856 -0.1921124 -0.0411200 0.0059904 0.0285202 0.2519018 0.3064125 0.3354598 0.3709361 0.3735552 0.3848100 0.4340287 0.4719731 0.4772870 0.4946854 0.4980434 0.5006807 0.5118568 0.5498001 0.6420585 0.6610673 0.6739655 0.6940352 0.7071356 0.8007569 0.8547985 0.8989754 0.9023850 1.0197015 1.1098681 1.1298663 1.2038494 1.2385444 1.3105480 1.3562467 1.3735326 1.4738933 1.4774965 1.5125792 1.5157308 1.5207826 1.5389121 1.5973097 1.6006691 1.6042998 1.6742964 1.7207188 1.7651628 1.7755109 1.8232120 1.8818708 1.9148452 1.9257658 1.9436788 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4963.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.35518 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141954 -6.5141851 -6.5141838 -6.5141757 -6.5119909 -6.5119876 -6.5116649 -6.5116635 -6.5045439 -6.5045433 -6.5045414 -6.5044989 -5.7618667 -5.7618644 -3.3046864 -3.3046807 -3.2771359 -3.2771345 -3.2564389 -3.2564370 -1.5119595 -1.5117444 -1.5108049 -1.5104528 -1.5076488 -1.5069884 -1.5043124 -1.5042452 -1.5038742 -1.5037256 -1.5027352 -1.5026869 -1.5024615 -1.5019780 -1.5004769 -1.5002240 -1.4990282 -1.4982359 -1.4971353 -1.4963860 -0.1917242 -0.0410285 0.0062805 0.0287618 0.2515205 0.3067946 0.3353426 0.3712030 0.3732478 0.3842444 0.4339893 0.4718679 0.4771639 0.4945991 0.4979731 0.5006414 0.5119336 0.5497782 0.6421152 0.6610178 0.6739293 0.6941390 0.7071781 0.8003014 0.8543914 0.8986955 0.9019603 1.0190325 1.1100314 1.1301853 1.2041048 1.2388282 1.3107747 1.3555689 1.3732470 1.4741766 1.4774701 1.5125099 1.5157163 1.5205327 1.5388014 1.5972108 1.6009494 1.6040585 1.6739181 1.7201908 1.7649335 1.7748810 1.8241195 1.8814050 1.9145113 1.9256058 1.9432838 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2573.548 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.35573 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141956 -6.5141853 -6.5141841 -6.5141759 -6.5119909 -6.5119876 -6.5116649 -6.5116634 -6.5045439 -6.5045433 -6.5045414 -6.5044990 -5.7618667 -5.7618643 -3.3046881 -3.3046823 -3.2771357 -3.2771343 -3.2564388 -3.2564368 -1.5119595 -1.5117407 -1.5108024 -1.5104552 -1.5076515 -1.5069922 -1.5043154 -1.5042482 -1.5038768 -1.5037306 -1.5027243 -1.5026784 -1.5024592 -1.5019774 -1.5004705 -1.5002182 -1.4990262 -1.4982367 -1.4971336 -1.4963864 -0.1913355 -0.0409386 0.0065707 0.0290032 0.2511410 0.3071772 0.3352248 0.3714706 0.3729392 0.3836780 0.4339511 0.4717622 0.4770404 0.4945131 0.4979028 0.5005984 0.5120133 0.5497562 0.6421720 0.6609688 0.6738960 0.6942447 0.7072208 0.7998472 0.8539837 0.8984165 0.9015346 1.0183645 1.1101965 1.1305052 1.2043622 1.2391133 1.3110020 1.3548915 1.3729582 1.4744603 1.4774380 1.5124459 1.5157031 1.5202751 1.5386859 1.5971201 1.6012299 1.6038261 1.6735396 1.7196632 1.7646982 1.7742516 1.8250266 1.8809371 1.9141713 1.9254552 1.9428883 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2573.548 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.35628 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141958 -6.5141854 -6.5141843 -6.5141761 -6.5119909 -6.5119876 -6.5116649 -6.5116634 -6.5045438 -6.5045432 -6.5045413 -6.5044990 -5.7618666 -5.7618642 -3.3046898 -3.3046840 -3.2771355 -3.2771342 -3.2564387 -3.2564367 -1.5119596 -1.5117371 -1.5107998 -1.5104575 -1.5076542 -1.5069960 -1.5043183 -1.5042513 -1.5038795 -1.5037355 -1.5027135 -1.5026698 -1.5024569 -1.5019767 -1.5004641 -1.5002125 -1.4990241 -1.4982375 -1.4971320 -1.4963867 -0.1909464 -0.0408501 0.0068608 0.0292444 0.2507633 0.3075603 0.3351064 0.3717390 0.3726295 0.3831111 0.4339140 0.4716560 0.4769164 0.4944273 0.4978326 0.5005518 0.5120960 0.5497342 0.6422287 0.6609204 0.6738654 0.6943523 0.7072637 0.7993944 0.8535753 0.8981386 0.9011079 1.0176975 1.1103634 1.1308261 1.2046215 1.2393998 1.3112298 1.3542147 1.3726662 1.4747445 1.4774001 1.5123875 1.5156908 1.5200096 1.5385657 1.5970376 1.6015107 1.6036027 1.6731611 1.7191359 1.7644575 1.7736227 1.8259325 1.8804670 1.9138252 1.9253143 1.9424922 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4342.862 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1852.954 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.036 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.35683 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141960 -6.5141855 -6.5141845 -6.5141764 -6.5119909 -6.5119876 -6.5116648 -6.5116634 -6.5045437 -6.5045431 -6.5045412 -6.5044991 -5.7618665 -5.7618641 -3.3046914 -3.3046857 -3.2771354 -3.2771340 -3.2564385 -3.2564366 -1.5119597 -1.5117335 -1.5107972 -1.5104598 -1.5076568 -1.5069998 -1.5043212 -1.5042543 -1.5038823 -1.5037405 -1.5027028 -1.5026613 -1.5024545 -1.5019759 -1.5004577 -1.5002068 -1.4990221 -1.4982383 -1.4971303 -1.4963871 -0.1905569 -0.0407630 0.0071508 0.0294853 0.2503875 0.3079440 0.3349874 0.3720081 0.3723186 0.3825435 0.4338780 0.4715494 0.4767919 0.4943417 0.4977625 0.5005016 0.5121815 0.5497120 0.6422854 0.6608725 0.6738376 0.6944619 0.7073069 0.7989431 0.8531663 0.8978617 0.9006803 1.0170313 1.1105322 1.1311480 1.2048827 1.2396875 1.3114583 1.3535384 1.3723709 1.4750290 1.4773564 1.5123345 1.5156796 1.5197366 1.5384407 1.5969632 1.6017917 1.6033883 1.6727826 1.7186090 1.7642118 1.7729943 1.8268365 1.8799950 1.9134732 1.9251834 1.9420956 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 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) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1852.954 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.036 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.35738 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141962 -6.5141857 -6.5141848 -6.5141766 -6.5119909 -6.5119876 -6.5116648 -6.5116633 -6.5045437 -6.5045431 -6.5045411 -6.5044992 -5.7618664 -5.7618640 -3.3046931 -3.3046873 -3.2771352 -3.2771339 -3.2564384 -3.2564364 -1.5119599 -1.5117300 -1.5107946 -1.5104621 -1.5076595 -1.5070036 -1.5043241 -1.5042573 -1.5038850 -1.5037454 -1.5026921 -1.5026528 -1.5024521 -1.5019752 -1.5004513 -1.5002010 -1.4990201 -1.4982391 -1.4971286 -1.4963874 -0.1901670 -0.0406775 0.0074409 0.0297260 0.2500135 0.3083281 0.3348679 0.3720067 0.3722779 0.3819754 0.4338431 0.4714422 0.4766668 0.4942564 0.4976925 0.5004479 0.5122697 0.5496898 0.6423422 0.6608252 0.6738125 0.6945733 0.7073502 0.7984931 0.8527566 0.8975859 0.9002516 1.0163662 1.1107028 1.1314708 1.2051458 1.2399766 1.3116874 1.3528625 1.3720724 1.4753139 1.4773068 1.5122871 1.5156691 1.5194560 1.5383112 1.5968969 1.6020730 1.6031829 1.6724040 1.7180826 1.7639613 1.7723665 1.8277379 1.8795212 1.9131155 1.9250627 1.9416984 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1852.954 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.036 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.35793 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141964 -6.5141858 -6.5141850 -6.5141768 -6.5119909 -6.5119876 -6.5116647 -6.5116633 -6.5045436 -6.5045430 -6.5045411 -6.5044993 -5.7618663 -5.7618639 -3.3046947 -3.3046890 -3.2771351 -3.2771337 -3.2564383 -3.2564363 -1.5119600 -1.5117266 -1.5107920 -1.5104643 -1.5076621 -1.5070074 -1.5043270 -1.5042604 -1.5038878 -1.5037503 -1.5026816 -1.5026443 -1.5024495 -1.5019744 -1.5004450 -1.5001953 -1.4990180 -1.4982399 -1.4971269 -1.4963878 -0.1897767 -0.0405935 0.0077309 0.0299665 0.2496415 0.3087127 0.3347478 0.3716937 0.3725483 0.3814066 0.4338094 0.4713345 0.4765413 0.4941713 0.4976225 0.5003909 0.5123605 0.5496675 0.6423990 0.6607784 0.6737902 0.6946866 0.7073938 0.7980446 0.8523463 0.8973111 0.8998221 1.0157020 1.1108751 1.1317946 1.2054108 1.2402669 1.3119171 1.3521872 1.3717708 1.4755993 1.4772515 1.5122452 1.5156594 1.5191678 1.5381771 1.5968384 1.6023545 1.6029865 1.6720253 1.7175565 1.7637065 1.7717392 1.8286361 1.8790455 1.9127522 1.9249526 1.9413009 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2895.241 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1852.954 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.036 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.35848 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141966 -6.5141860 -6.5141852 -6.5141771 -6.5119909 -6.5119876 -6.5116647 -6.5116633 -6.5045435 -6.5045429 -6.5045410 -6.5044994 -5.7618662 -5.7618638 -3.3046964 -3.3046906 -3.2771349 -3.2771336 -3.2564381 -3.2564361 -1.5119602 -1.5117232 -1.5107893 -1.5104665 -1.5076647 -1.5070111 -1.5043299 -1.5042634 -1.5038907 -1.5037552 -1.5026712 -1.5026359 -1.5024468 -1.5019735 -1.5004386 -1.5001896 -1.4990160 -1.4982407 -1.4971252 -1.4963882 -0.1893860 -0.0405110 0.0080209 0.0302066 0.2492714 0.3090977 0.3346271 0.3713797 0.3728195 0.3808374 0.4337767 0.4712262 0.4764153 0.4940865 0.4975526 0.5003306 0.5124539 0.5496450 0.6424557 0.6607322 0.6737706 0.6948018 0.7074376 0.7975976 0.8519354 0.8970374 0.8993916 1.0150388 1.1110493 1.1321193 1.2056777 1.2405586 1.3121474 1.3515124 1.3714660 1.4758850 1.4771902 1.5122090 1.5156502 1.5188723 1.5380387 1.5967879 1.6026362 1.6027991 1.6716465 1.7170309 1.7634477 1.7711125 1.8295304 1.8785682 1.9123835 1.9248534 1.9409029 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.190 2438.098 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.35903 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141968 -6.5141861 -6.5141855 -6.5141773 -6.5119909 -6.5119876 -6.5116647 -6.5116633 -6.5045434 -6.5045429 -6.5045409 -6.5044994 -5.7618661 -5.7618637 -3.3046980 -3.3046923 -3.2771348 -3.2771334 -3.2564380 -3.2564360 -1.5119604 -1.5117199 -1.5107867 -1.5104686 -1.5076673 -1.5070149 -1.5043328 -1.5042663 -1.5038936 -1.5037601 -1.5026610 -1.5026274 -1.5024441 -1.5019727 -1.5004322 -1.5001840 -1.4990140 -1.4982415 -1.4971235 -1.4963885 -0.1889949 -0.0404300 0.0083109 0.0304466 0.2489033 0.3094832 0.3345058 0.3710647 0.3730914 0.3802676 0.4337451 0.4711174 0.4762888 0.4940020 0.4974828 0.5002672 0.5125496 0.5496225 0.6425125 0.6606864 0.6737538 0.6949189 0.7074816 0.7971519 0.8515238 0.8967648 0.8989602 1.0143765 1.1112252 1.1324449 1.2059464 1.2408515 1.3123783 1.3508381 1.3711582 1.4761712 1.4771230 1.5121784 1.5156414 1.5185694 1.5378959 1.5967451 1.6026207 1.6029181 1.6712678 1.7165057 1.7631852 1.7704863 1.8304203 1.8780892 1.9120095 1.9247653 1.9405045 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4963.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.036 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.35958 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141970 -6.5141862 -6.5141857 -6.5141775 -6.5119909 -6.5119876 -6.5116646 -6.5116632 -6.5045434 -6.5045428 -6.5045408 -6.5044995 -5.7618660 -5.7618636 -3.3046996 -3.3046939 -3.2771346 -3.2771333 -3.2564379 -3.2564359 -1.5119607 -1.5117166 -1.5107840 -1.5104706 -1.5076699 -1.5070186 -1.5043357 -1.5042693 -1.5038965 -1.5037650 -1.5026509 -1.5026190 -1.5024412 -1.5019718 -1.5004259 -1.5001783 -1.4990119 -1.4982423 -1.4971218 -1.4963889 -0.1886033 -0.0403506 0.0086008 0.0306863 0.2485372 0.3098692 0.3343840 0.3707486 0.3733639 0.3796973 0.4337146 0.4710081 0.4761619 0.4939178 0.4974130 0.5002006 0.5126477 0.5495999 0.6425693 0.6606412 0.6737396 0.6950378 0.7075259 0.7967077 0.8511117 0.8964933 0.8985279 1.0137152 1.1114029 1.1327716 1.2062169 1.2411456 1.3126098 1.3501643 1.3708472 1.4764577 1.4770499 1.5121535 1.5156329 1.5182593 1.5377491 1.5967099 1.6024513 1.6032003 1.6708890 1.7159809 1.7629193 1.7698607 1.8313051 1.8776088 1.9116303 1.9246887 1.9401058 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2573.548 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.36013 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141971 -6.5141864 -6.5141859 -6.5141778 -6.5119909 -6.5119876 -6.5116646 -6.5116632 -6.5045433 -6.5045427 -6.5045408 -6.5044996 -5.7618659 -5.7618636 -3.3047013 -3.3046955 -3.2771345 -3.2771331 -3.2564377 -3.2564357 -1.5119610 -1.5117134 -1.5107813 -1.5104726 -1.5076725 -1.5070223 -1.5043385 -1.5042723 -1.5038994 -1.5037699 -1.5026409 -1.5026106 -1.5024382 -1.5019708 -1.5004196 -1.5001726 -1.4990099 -1.4982431 -1.4971202 -1.4963893 -0.1882114 -0.0402727 0.0088907 0.0309257 0.2481731 0.3102556 0.3342616 0.3704317 0.3736371 0.3791265 0.4336852 0.4708981 0.4760344 0.4938338 0.4973433 0.5001311 0.5127480 0.5495771 0.6426260 0.6605964 0.6737282 0.6951586 0.7075703 0.7962650 0.8506989 0.8962229 0.8980947 1.0130549 1.1115824 1.1330991 1.2064893 1.2414410 1.3128419 1.3494911 1.3705332 1.4767446 1.4769709 1.5121342 1.5156244 1.5179421 1.5375984 1.5966824 1.6022909 1.6034827 1.6705101 1.7154566 1.7626501 1.7692356 1.8321842 1.8771269 1.9112461 1.9246238 1.9397068 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4963.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.036 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.36068 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141973 -6.5141865 -6.5141862 -6.5141780 -6.5119909 -6.5119876 -6.5116645 -6.5116632 -6.5045432 -6.5045427 -6.5045407 -6.5044997 -5.7618658 -5.7618635 -3.3047029 -3.3046972 -3.2771343 -3.2771330 -3.2564376 -3.2564356 -1.5119613 -1.5117103 -1.5107786 -1.5104746 -1.5076751 -1.5070261 -1.5043414 -1.5042752 -1.5039024 -1.5037747 -1.5026311 -1.5026023 -1.5024350 -1.5019698 -1.5004133 -1.5001670 -1.4990079 -1.4982439 -1.4971185 -1.4963897 -0.1878191 -0.0401964 0.0091805 0.0311648 0.2478110 0.3106424 0.3341387 0.3701137 0.3739109 0.3785552 0.4336567 0.4707876 0.4759065 0.4937501 0.4972738 0.5000587 0.5128504 0.5495543 0.6426828 0.6605522 0.6737195 0.6952812 0.7076150 0.7958237 0.8502856 0.8959537 0.8976605 1.0123956 1.1117636 1.1334276 1.2067635 1.2417376 1.3130746 1.3488183 1.3702162 1.4768860 1.4770320 1.5121206 1.5156158 1.5176179 1.5374438 1.5966623 1.6021395 1.6037654 1.6701312 1.7149327 1.7623780 1.7686111 1.8330571 1.8766436 1.9108570 1.9245711 1.9393075 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.036 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.36123 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141975 -6.5141866 -6.5141864 -6.5141782 -6.5119910 -6.5119876 -6.5116645 -6.5116631 -6.5045432 -6.5045426 -6.5045406 -6.5044998 -5.7618657 -5.7618634 -3.3047045 -3.3046988 -3.2771342 -3.2771328 -3.2564375 -3.2564355 -1.5119616 -1.5117072 -1.5107758 -1.5104765 -1.5076777 -1.5070298 -1.5043443 -1.5042782 -1.5039054 -1.5037796 -1.5026215 -1.5025940 -1.5024317 -1.5019688 -1.5004069 -1.5001614 -1.4990058 -1.4982447 -1.4971168 -1.4963900 -0.1874263 -0.0401216 0.0094702 0.0314036 0.2474511 0.3110297 0.3340152 0.3697949 0.3741853 0.3779835 0.4336294 0.4706765 0.4757781 0.4936668 0.4972043 0.4999835 0.5129549 0.5495314 0.6427396 0.6605084 0.6737134 0.6954057 0.7076599 0.7953839 0.8498717 0.8956855 0.8972256 1.0117372 1.1119466 1.1337571 1.2070394 1.2420355 1.3133079 1.3481461 1.3698962 1.4767951 1.4773197 1.5121127 1.5156070 1.5172867 1.5372857 1.5966496 1.6019969 1.6040482 1.6697523 1.7144092 1.7621032 1.7679872 1.8339232 1.8761591 1.9104632 1.9245309 1.9389080 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4963.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.036 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.36178 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141977 -6.5141868 -6.5141866 -6.5141784 -6.5119910 -6.5119876 -6.5116644 -6.5116631 -6.5045431 -6.5045426 -6.5045405 -6.5044998 -5.7618656 -5.7618633 -3.3047061 -3.3047004 -3.2771340 -3.2771327 -3.2564373 -3.2564353 -1.5119619 -1.5117042 -1.5107731 -1.5104783 -1.5076802 -1.5070334 -1.5043471 -1.5042811 -1.5039084 -1.5037844 -1.5026121 -1.5025857 -1.5024282 -1.5019677 -1.5004006 -1.5001558 -1.4990038 -1.4982456 -1.4971151 -1.4963904 -0.1870332 -0.0400485 0.0097599 0.0316422 0.2470932 0.3114174 0.3338912 0.3694751 0.3744604 0.3774114 0.4336030 0.4705647 0.4756492 0.4935837 0.4971349 0.4999056 0.5130612 0.5495083 0.6427963 0.6604651 0.6737100 0.6955319 0.7077051 0.7949455 0.8494573 0.8954185 0.8967897 1.0110798 1.1121313 1.1340875 1.2073172 1.2423345 1.3135418 1.3474744 1.3695732 1.4766984 1.4776079 1.5121104 1.5155976 1.5169487 1.5371243 1.5966441 1.6018633 1.6043313 1.6693734 1.7138862 1.7618259 1.7673639 1.8347819 1.8756733 1.9100647 1.9245034 1.9385082 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.036 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.36233 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141979 -6.5141869 -6.5141869 -6.5141787 -6.5119910 -6.5119876 -6.5116644 -6.5116631 -6.5045430 -6.5045425 -6.5045404 -6.5044999 -5.7618655 -5.7618632 -3.3047077 -3.3047020 -3.2771339 -3.2771325 -3.2564372 -3.2564352 -1.5119623 -1.5117012 -1.5107703 -1.5104801 -1.5076827 -1.5070371 -1.5043500 -1.5042840 -1.5039115 -1.5037892 -1.5026030 -1.5025775 -1.5024245 -1.5019666 -1.5003944 -1.5001501 -1.4990017 -1.4982464 -1.4971134 -1.4963908 -0.1866397 -0.0399769 0.0100496 0.0318805 0.2467375 0.3118055 0.3337666 0.3691545 0.3747361 0.3768388 0.4335777 0.4704524 0.4755198 0.4935010 0.4970655 0.4998251 0.5131694 0.5494852 0.6428531 0.6604223 0.6737093 0.6956600 0.7077504 0.7945086 0.8490423 0.8951527 0.8963530 1.0104234 1.1123178 1.1344188 1.2075967 1.2426348 1.3137763 1.3468032 1.3692473 1.4765957 1.4778964 1.5121138 1.5155875 1.5166040 1.5369597 1.5966458 1.6017385 1.6046146 1.6689944 1.7133636 1.7615462 1.7667411 1.8356327 1.8751864 1.9096618 1.9244891 1.9381082 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4963.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.36289 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141981 -6.5141871 -6.5141870 -6.5141789 -6.5119910 -6.5119876 -6.5116644 -6.5116630 -6.5045430 -6.5045424 -6.5045404 -6.5045000 -5.7618654 -5.7618631 -3.3047093 -3.3047037 -3.2771337 -3.2771324 -3.2564371 -3.2564351 -1.5119626 -1.5116983 -1.5107675 -1.5104819 -1.5076853 -1.5070408 -1.5043528 -1.5042869 -1.5039146 -1.5037940 -1.5025940 -1.5025693 -1.5024206 -1.5019655 -1.5003881 -1.5001446 -1.4989997 -1.4982472 -1.4971117 -1.4963912 -0.1862458 -0.0399070 0.0103391 0.0321184 0.2463840 0.3121939 0.3336415 0.3688331 0.3750124 0.3762658 0.4335533 0.4703394 0.4753900 0.4934185 0.4969963 0.4997420 0.5132794 0.5494620 0.6429098 0.6603800 0.6737113 0.6957899 0.7077960 0.7940732 0.8486267 0.8948880 0.8959155 1.0097680 1.1125060 1.1347511 1.2078779 1.2429362 1.3140114 1.3461326 1.3689184 1.4764872 1.4781853 1.5121228 1.5155765 1.5162527 1.5367923 1.5966545 1.6016224 1.6048981 1.6686155 1.7128415 1.7612644 1.7661190 1.8364751 1.8746984 1.9092545 1.9244882 1.9377080 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4963.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.036 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.36344 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141983 -6.5141873 -6.5141872 -6.5141791 -6.5119910 -6.5119876 -6.5116643 -6.5116630 -6.5045429 -6.5045424 -6.5045403 -6.5045001 -5.7618653 -5.7618630 -3.3047109 -3.3047053 -3.2771336 -3.2771322 -3.2564369 -3.2564349 -1.5119630 -1.5116955 -1.5107648 -1.5104836 -1.5076878 -1.5070445 -1.5043557 -1.5042898 -1.5039177 -1.5037988 -1.5025853 -1.5025611 -1.5024165 -1.5019643 -1.5003818 -1.5001390 -1.4989976 -1.4982480 -1.4971100 -1.4963915 -0.1858515 -0.0398386 0.0106286 0.0323561 0.2460326 0.3125828 0.3335159 0.3685108 0.3752893 0.3756925 0.4335300 0.4702257 0.4752597 0.4933364 0.4969272 0.4996564 0.5133910 0.5494387 0.6429666 0.6603381 0.6737158 0.6959215 0.7078419 0.7936393 0.8482106 0.8946246 0.8954771 1.0091136 1.1126959 1.1350844 1.2081609 1.2432388 1.3142471 1.3454625 1.3685867 1.4763729 1.4784746 1.5121373 1.5155643 1.5158949 1.5366223 1.5966702 1.6015152 1.6051818 1.6682365 1.7123199 1.7609806 1.7654975 1.8373085 1.8742095 1.9088429 1.9245012 1.9373078 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4963.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.036 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.36399 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141985 -6.5141876 -6.5141873 -6.5141793 -6.5119910 -6.5119876 -6.5116643 -6.5116630 -6.5045428 -6.5045423 -6.5045402 -6.5045002 -5.7618652 -5.7618630 -3.3047125 -3.3047069 -3.2771335 -3.2771321 -3.2564368 -3.2564348 -1.5119635 -1.5116927 -1.5107620 -1.5104853 -1.5076903 -1.5070481 -1.5043585 -1.5042926 -1.5039208 -1.5038036 -1.5025769 -1.5025531 -1.5024122 -1.5019630 -1.5003756 -1.5001334 -1.4989956 -1.4982488 -1.4971083 -1.4963919 -0.1854568 -0.0397719 0.0109180 0.0325935 0.2456834 0.3129721 0.3333897 0.3681877 0.3751188 0.3755667 0.4335076 0.4701114 0.4751290 0.4932547 0.4968581 0.4995684 0.5135042 0.5494153 0.6430233 0.6602967 0.6737230 0.6960550 0.7078879 0.7932068 0.8477940 0.8943623 0.8950379 1.0084602 1.1128875 1.1354185 1.2084456 1.2435426 1.3144834 1.3447929 1.3682521 1.4762528 1.4787644 1.5121575 1.5155307 1.5155506 1.5364500 1.5966926 1.6014165 1.6054657 1.6678574 1.7117988 1.7606950 1.7648765 1.8381325 1.8737195 1.9084272 1.9245283 1.9369073 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4963.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.036 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.36454 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141986 -6.5141878 -6.5141874 -6.5141796 -6.5119910 -6.5119876 -6.5116642 -6.5116629 -6.5045428 -6.5045422 -6.5045401 -6.5045002 -5.7618651 -5.7618629 -3.3047141 -3.3047085 -3.2771333 -3.2771319 -3.2564367 -3.2564347 -1.5119639 -1.5116900 -1.5107591 -1.5104869 -1.5076928 -1.5070517 -1.5043613 -1.5042955 -1.5039239 -1.5038084 -1.5025688 -1.5025450 -1.5024076 -1.5019617 -1.5003693 -1.5001278 -1.4989935 -1.4982496 -1.4971066 -1.4963923 -0.1850617 -0.0397069 0.0112073 0.0328305 0.2453365 0.3133618 0.3332630 0.3678638 0.3745447 0.3758448 0.4334862 0.4699964 0.4749978 0.4931733 0.4967892 0.4994781 0.5136189 0.5493917 0.6430800 0.6602558 0.6737329 0.6961902 0.7079342 0.7927758 0.8473769 0.8941012 0.8945979 1.0078078 1.1130808 1.1357536 1.2087320 1.2438475 1.3147203 1.3441239 1.3679147 1.4761269 1.4790545 1.5121832 1.5151603 1.5155352 1.5362757 1.5967218 1.6013265 1.6057499 1.6674784 1.7112782 1.7604077 1.7642562 1.8389465 1.8732287 1.9080074 1.9245699 1.9365068 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4963.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.36509 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141988 -6.5141880 -6.5141875 -6.5141798 -6.5119910 -6.5119876 -6.5116642 -6.5116629 -6.5045427 -6.5045422 -6.5045401 -6.5045003 -5.7618650 -5.7618628 -3.3047157 -3.3047101 -3.2771332 -3.2771318 -3.2564365 -3.2564345 -1.5119644 -1.5116873 -1.5107563 -1.5104884 -1.5076952 -1.5070554 -1.5043641 -1.5042983 -1.5039271 -1.5038131 -1.5025609 -1.5025370 -1.5024027 -1.5019603 -1.5003631 -1.5001223 -1.4989915 -1.4982504 -1.4971049 -1.4963927 -0.1846662 -0.0396435 0.0114966 0.0330672 0.2449918 0.3137518 0.3331358 0.3675392 0.3739704 0.3761234 0.4334657 0.4698807 0.4748662 0.4930922 0.4967203 0.4993856 0.5137351 0.5493681 0.6431367 0.6602153 0.6737453 0.6963272 0.7079807 0.7923463 0.8469593 0.8938413 0.8941571 1.0071564 1.1132759 1.1360897 1.2090201 1.2441535 1.3149579 1.3434554 1.3675745 1.4759953 1.4793450 1.5122144 1.5147837 1.5155178 1.5360997 1.5967575 1.6012451 1.6060342 1.6670994 1.7107580 1.7601189 1.7636365 1.8397499 1.8727371 1.9075838 1.9246264 1.9361062 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.036 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.36564 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141990 -6.5141882 -6.5141877 -6.5141800 -6.5119910 -6.5119876 -6.5116642 -6.5116629 -6.5045426 -6.5045421 -6.5045400 -6.5045004 -5.7618649 -5.7618627 -3.3047173 -3.3047116 -3.2771330 -3.2771316 -3.2564364 -3.2564344 -1.5119649 -1.5116847 -1.5107535 -1.5104899 -1.5076977 -1.5070590 -1.5043669 -1.5043011 -1.5039303 -1.5038178 -1.5025534 -1.5025291 -1.5023975 -1.5019589 -1.5003569 -1.5001168 -1.4989894 -1.4982512 -1.4971033 -1.4963930 -0.1842704 -0.0395817 0.0117857 0.0333036 0.2446494 0.3141423 0.3330080 0.3672139 0.3733957 0.3764026 0.4334462 0.4697643 0.4747341 0.4930115 0.4966516 0.4992909 0.5138526 0.5493444 0.6431934 0.6601752 0.6737603 0.6964659 0.7080275 0.7919184 0.8465413 0.8935827 0.8937155 1.0065061 1.1134726 1.1364267 1.2093099 1.2444607 1.3151960 1.3427874 1.3672316 1.4758580 1.4796359 1.5122511 1.5144011 1.5154982 1.5359224 1.5967997 1.6011721 1.6063187 1.6667203 1.7102384 1.7598286 1.7630175 1.8405424 1.8722447 1.9071563 1.9246981 1.9357056 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2573.548 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.36619 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141992 -6.5141885 -6.5141878 -6.5141802 -6.5119910 -6.5119876 -6.5116641 -6.5116628 -6.5045426 -6.5045421 -6.5045399 -6.5045005 -5.7618648 -5.7618626 -3.3047189 -3.3047132 -3.2771329 -3.2771315 -3.2564363 -3.2564343 -1.5119654 -1.5116822 -1.5107506 -1.5104914 -1.5077001 -1.5070626 -1.5043697 -1.5043040 -1.5039335 -1.5038226 -1.5025462 -1.5025212 -1.5023920 -1.5019575 -1.5003507 -1.5001113 -1.4989874 -1.4982521 -1.4971016 -1.4963934 -0.1838742 -0.0395217 0.0120748 0.0335397 0.2443094 0.3145330 0.3328798 0.3668878 0.3728207 0.3766823 0.4334276 0.4696473 0.4746016 0.4929312 0.4965829 0.4991941 0.5139713 0.5493206 0.6432500 0.6601356 0.6737779 0.6966063 0.7080744 0.7914919 0.8461227 0.8932732 0.8933252 1.0058567 1.1136710 1.1367646 1.2096013 1.2447690 1.3154347 1.3421201 1.3668859 1.4757152 1.4799271 1.5122931 1.5140126 1.5154759 1.5357442 1.5968483 1.6011074 1.6066034 1.6663413 1.7097192 1.7595371 1.7623990 1.8413235 1.8717516 1.9067251 1.9247854 1.9353050 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1852.954 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.036 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.36674 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141994 -6.5141887 -6.5141879 -6.5141804 -6.5119910 -6.5119877 -6.5116641 -6.5116628 -6.5045425 -6.5045420 -6.5045398 -6.5045006 -5.7618648 -5.7618625 -3.3047204 -3.3047148 -3.2771327 -3.2771313 -3.2564362 -3.2564341 -1.5119659 -1.5116797 -1.5107478 -1.5104928 -1.5077026 -1.5070662 -1.5043725 -1.5043068 -1.5039367 -1.5038273 -1.5025394 -1.5025134 -1.5023862 -1.5019560 -1.5003445 -1.5001058 -1.4989853 -1.4982529 -1.4970999 -1.4963938 -0.1834775 -0.0394633 0.0123637 0.0337754 0.2439716 0.3149242 0.3327510 0.3665611 0.3722454 0.3769625 0.4334100 0.4695295 0.4744687 0.4928512 0.4965144 0.4990952 0.5140913 0.5492966 0.6433067 0.6600963 0.6737981 0.6967485 0.7081217 0.7910669 0.8457037 0.8928301 0.8930691 1.0052083 1.1138711 1.1371034 1.2098944 1.2450783 1.3156740 1.3414532 1.3665375 1.4755667 1.4802188 1.5123405 1.5136183 1.5154507 1.5355654 1.5969030 1.6010511 1.6068883 1.6659622 1.7092006 1.7592443 1.7617812 1.8420927 1.8712578 1.9062904 1.9248885 1.9349043 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3474.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1852.954 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.036 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.36729 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141996 -6.5141889 -6.5141881 -6.5141807 -6.5119910 -6.5119877 -6.5116640 -6.5116628 -6.5045424 -6.5045419 -6.5045397 -6.5045006 -5.7618647 -5.7618624 -3.3047220 -3.3047164 -3.2771326 -3.2771312 -3.2564360 -3.2564340 -1.5119664 -1.5116773 -1.5107449 -1.5104941 -1.5077050 -1.5070698 -1.5043753 -1.5043095 -1.5039399 -1.5038320 -1.5025328 -1.5025057 -1.5023802 -1.5019544 -1.5003383 -1.5001003 -1.4989833 -1.4982537 -1.4970982 -1.4963942 -0.1830806 -0.0394066 0.0126525 0.0340108 0.2436362 0.3153157 0.3326217 0.3662337 0.3716698 0.3772433 0.4333932 0.4694110 0.4743353 0.4927716 0.4964460 0.4989943 0.5142125 0.5492726 0.6433633 0.6600575 0.6738209 0.6968924 0.7081691 0.7906434 0.8452842 0.8923862 0.8928142 1.0045610 1.1140729 1.1374432 1.2101891 1.2453888 1.3159139 1.3407869 1.3661864 1.4754128 1.4805109 1.5123932 1.5132183 1.5154222 1.5353864 1.5969638 1.6010030 1.6071734 1.6655831 1.7086825 1.7589505 1.7611641 1.8428495 1.8707634 1.9058521 1.9250079 1.9345036 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1852.954 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.036 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.36784 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141998 -6.5141891 -6.5141882 -6.5141809 -6.5119910 -6.5119877 -6.5116640 -6.5116627 -6.5045424 -6.5045419 -6.5045397 -6.5045007 -5.7618646 -5.7618624 -3.3047236 -3.3047179 -3.2771324 -3.2771310 -3.2564359 -3.2564339 -1.5119670 -1.5116749 -1.5107420 -1.5104954 -1.5077074 -1.5070733 -1.5043781 -1.5043123 -1.5039432 -1.5038367 -1.5025267 -1.5024980 -1.5023738 -1.5019527 -1.5003321 -1.5000948 -1.4989812 -1.4982545 -1.4970965 -1.4963946 -0.1826832 -0.0393516 0.0129413 0.0342459 0.2433031 0.3157076 0.3324920 0.3659056 0.3710941 0.3775247 0.4333774 0.4692918 0.4742015 0.4926924 0.4963776 0.4988915 0.5143347 0.5492485 0.6434199 0.6600192 0.6738462 0.6970380 0.7082168 0.7902214 0.8448642 0.8919416 0.8925606 1.0039147 1.1142763 1.1377839 1.2104854 1.2457003 1.3161545 1.3401212 1.3658327 1.4752535 1.4808033 1.5124512 1.5128128 1.5153900 1.5352077 1.5970306 1.6009629 1.6074587 1.6652040 1.7081649 1.7586556 1.7605476 1.8435935 1.8702685 1.9054105 1.9251439 1.9341030 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1852.954 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.036 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.36839 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141999 -6.5141894 -6.5141883 -6.5141811 -6.5119910 -6.5119877 -6.5116639 -6.5116627 -6.5045423 -6.5045418 -6.5045396 -6.5045008 -5.7618645 -5.7618623 -3.3047251 -3.3047195 -3.2771323 -3.2771309 -3.2564358 -3.2564338 -1.5119675 -1.5116726 -1.5107391 -1.5104967 -1.5077098 -1.5070769 -1.5043808 -1.5043151 -1.5039464 -1.5038414 -1.5025208 -1.5024904 -1.5023671 -1.5019510 -1.5003260 -1.5000893 -1.4989791 -1.4982553 -1.4970948 -1.4963949 -0.1822854 -0.0392984 0.0132299 0.0344806 0.2429724 0.3160998 0.3323617 0.3655770 0.3705180 0.3778065 0.4333625 0.4691718 0.4740673 0.4926135 0.4963094 0.4987868 0.5144579 0.5492243 0.6434765 0.6599812 0.6738741 0.6971853 0.7082647 0.7898010 0.8444439 0.8914963 0.8923082 1.0032694 1.1144814 1.1381255 1.2107833 1.2460129 1.3163956 1.3394561 1.3654764 1.4750887 1.4810962 1.5124018 1.5125143 1.5153539 1.5350296 1.5971032 1.6009309 1.6077441 1.6648249 1.7076479 1.7583599 1.7599318 1.8443244 1.8697731 1.9049655 1.9252968 1.9337024 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1852.954 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.036 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.36894 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142001 -6.5141896 -6.5141884 -6.5141813 -6.5119910 -6.5119877 -6.5116639 -6.5116627 -6.5045422 -6.5045417 -6.5045395 -6.5045009 -5.7618644 -5.7618622 -3.3047267 -3.3047211 -3.2771321 -3.2771308 -3.2564357 -3.2564336 -1.5119681 -1.5116704 -1.5107362 -1.5104979 -1.5077122 -1.5070804 -1.5043836 -1.5043178 -1.5039497 -1.5038460 -1.5025153 -1.5024829 -1.5023601 -1.5019493 -1.5003199 -1.5000839 -1.4989771 -1.4982561 -1.4970931 -1.4963953 -0.1818873 -0.0392469 0.0135184 0.0347149 0.2426442 0.3164923 0.3322310 0.3652477 0.3699418 0.3780889 0.4333484 0.4690510 0.4739327 0.4925351 0.4962413 0.4986803 0.5145821 0.5491999 0.6435330 0.6599436 0.6739045 0.6973343 0.7083129 0.7893820 0.8440231 0.8910502 0.8920572 1.0026251 1.1146881 1.1384681 1.2110828 1.2463266 1.3166373 1.3387915 1.3651175 1.4749187 1.4813894 1.5119855 1.5125825 1.5153134 1.5348527 1.5971816 1.6009068 1.6080297 1.6644458 1.7071313 1.7580634 1.7593166 1.8450415 1.8692772 1.9045174 1.9254669 1.9333020 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 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) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1852.954 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.036 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.36949 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142003 -6.5141898 -6.5141886 -6.5141815 -6.5119910 -6.5119877 -6.5116639 -6.5116626 -6.5045422 -6.5045417 -6.5045394 -6.5045010 -5.7618643 -5.7618621 -3.3047282 -3.3047226 -3.2771320 -3.2771306 -3.2564355 -3.2564335 -1.5119687 -1.5116682 -1.5107333 -1.5104990 -1.5077146 -1.5070840 -1.5043863 -1.5043205 -1.5039530 -1.5038507 -1.5025101 -1.5024754 -1.5023528 -1.5019475 -1.5003137 -1.5000784 -1.4989750 -1.4982570 -1.4970914 -1.4963957 -0.1814888 -0.0391971 0.0138067 0.0349488 0.2423183 0.3168852 0.3320998 0.3649179 0.3693653 0.3783717 0.4333352 0.4689295 0.4737976 0.4924570 0.4961733 0.4985720 0.5147072 0.5491755 0.6435895 0.6599064 0.6739374 0.6974850 0.7083613 0.7889646 0.8436019 0.8906035 0.8918074 1.0019819 1.1148965 1.1388116 1.2113838 1.2466413 1.3168796 1.3381274 1.3647560 1.4747435 1.4816830 1.5115641 1.5126558 1.5152682 1.5346775 1.5972655 1.6008906 1.6083155 1.6640667 1.7066154 1.7577661 1.7587021 1.8457447 1.8687809 1.9040661 1.9256544 1.9329015 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1852.954 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.036 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.37004 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142005 -6.5141900 -6.5141887 -6.5141817 -6.5119910 -6.5119877 -6.5116638 -6.5116626 -6.5045421 -6.5045416 -6.5045393 -6.5045010 -5.7618642 -5.7618620 -3.3047298 -3.3047242 -3.2771319 -3.2771305 -3.2564354 -3.2564334 -1.5119693 -1.5116661 -1.5107304 -1.5105001 -1.5077169 -1.5070875 -1.5043891 -1.5043233 -1.5039563 -1.5038553 -1.5025052 -1.5024681 -1.5023452 -1.5019456 -1.5003076 -1.5000730 -1.4989730 -1.4982578 -1.4970897 -1.4963961 -0.1810900 -0.0391490 0.0140950 0.0351824 0.2419949 0.3172784 0.3319680 0.3645876 0.3687887 0.3786550 0.4333229 0.4688073 0.4736622 0.4923794 0.4961055 0.4984620 0.5148332 0.5491509 0.6436460 0.6598696 0.6739728 0.6976373 0.7084099 0.7885487 0.8431803 0.8901560 0.8915590 1.0013397 1.1151065 1.1391560 1.2116865 1.2469570 1.3171226 1.3374639 1.3643920 1.4745632 1.4819770 1.5111376 1.5127340 1.5152177 1.5345043 1.5973550 1.6008820 1.6086015 1.6636877 1.7061000 1.7574681 1.7580883 1.8464335 1.8682842 1.9036118 1.9258598 1.9325012 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 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) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1852.954 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.036 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.37059 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142007 -6.5141902 -6.5141888 -6.5141820 -6.5119910 -6.5119877 -6.5116638 -6.5116626 -6.5045420 -6.5045416 -6.5045393 -6.5045011 -5.7618641 -5.7618619 -3.3047313 -3.3047257 -3.2771317 -3.2771303 -3.2564353 -3.2564332 -1.5119700 -1.5116640 -1.5107275 -1.5105011 -1.5077193 -1.5070910 -1.5043918 -1.5043260 -1.5039596 -1.5038599 -1.5025006 -1.5024608 -1.5023374 -1.5019436 -1.5003015 -1.5000676 -1.4989709 -1.4982586 -1.4970880 -1.4963965 -0.1806908 -0.0391028 0.0143831 0.0354156 0.2416740 0.3176720 0.3318359 0.3642567 0.3682119 0.3789389 0.4333114 0.4686842 0.4735263 0.4923021 0.4960377 0.4983503 0.5149599 0.5491263 0.6437025 0.6598332 0.6740107 0.6977913 0.7084588 0.7881344 0.8427583 0.8897079 0.8913119 1.0006986 1.1153181 1.1395013 1.2119906 1.2472737 1.3173661 1.3368010 1.3640255 1.4743778 1.4822714 1.5107061 1.5128171 1.5151617 1.5343337 1.5974497 1.6008810 1.6088876 1.6633086 1.7055852 1.7571696 1.7574752 1.8471075 1.8677872 1.9031546 1.9260833 1.9321011 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1852.954 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.036 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.37115 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142008 -6.5141905 -6.5141889 -6.5141822 -6.5119910 -6.5119877 -6.5116637 -6.5116625 -6.5045420 -6.5045415 -6.5045392 -6.5045012 -5.7618640 -5.7618619 -3.3047328 -3.3047273 -3.2771316 -3.2771302 -3.2564351 -3.2564331 -1.5119706 -1.5116620 -1.5107245 -1.5105021 -1.5077216 -1.5070945 -1.5043945 -1.5043286 -1.5039630 -1.5038645 -1.5024962 -1.5024536 -1.5023294 -1.5019416 -1.5002954 -1.5000622 -1.4989688 -1.4982594 -1.4970863 -1.4963969 -0.1802912 -0.0390583 0.0146710 0.0356484 0.2413556 0.3180658 0.3317032 0.3639253 0.3676349 0.3792232 0.4333008 0.4685604 0.4733901 0.4922253 0.4959701 0.4982370 0.5150874 0.5491016 0.6437589 0.6597972 0.6740511 0.6979469 0.7085080 0.7877215 0.8423359 0.8892591 0.8910661 1.0000585 1.1155314 1.1398476 1.2122963 1.2475915 1.3176102 1.3361387 1.3636566 1.4741874 1.4825662 1.5102698 1.5129050 1.5150997 1.5341661 1.5975497 1.6008875 1.6091738 1.6629295 1.7050709 1.7568628 1.7568705 1.8477665 1.8672899 1.9026945 1.9263251 1.9317011 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3474.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1852.954 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.036 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.37170 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142010 -6.5141907 -6.5141891 -6.5141824 -6.5119910 -6.5119877 -6.5116637 -6.5116625 -6.5045419 -6.5045414 -6.5045391 -6.5045013 -5.7618639 -5.7618618 -3.3047344 -3.3047288 -3.2771314 -3.2771300 -3.2564350 -3.2564330 -1.5119713 -1.5116601 -1.5107216 -1.5105031 -1.5077239 -1.5070980 -1.5043972 -1.5043313 -1.5039663 -1.5038691 -1.5024921 -1.5024465 -1.5023212 -1.5019395 -1.5002893 -1.5000568 -1.4989668 -1.4982603 -1.4970846 -1.4963973 -0.1798912 -0.0390156 0.0149588 0.0358809 0.2410397 0.3184600 0.3315701 0.3635934 0.3670578 0.3795079 0.4332910 0.4684358 0.4732535 0.4921488 0.4959025 0.4981221 0.5152156 0.5490767 0.6438153 0.6597615 0.6740940 0.6981042 0.7085573 0.7873102 0.8419131 0.8888097 0.8908217 0.9994194 1.1157463 1.1401948 1.2126035 1.2479102 1.3178550 1.3354770 1.3632853 1.4739921 1.4828613 1.5098287 1.5129976 1.5150313 1.5340022 1.5976549 1.6009014 1.6094602 1.6625504 1.7045572 1.7562510 1.7565709 1.8484101 1.8667924 1.9022317 1.9265855 1.9313012 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 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) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1781.687 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.37225 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142012 -6.5141909 -6.5141892 -6.5141826 -6.5119910 -6.5119877 -6.5116636 -6.5116625 -6.5045419 -6.5045414 -6.5045390 -6.5045014 -5.7618638 -5.7618617 -3.3047359 -3.3047303 -3.2771313 -3.2771299 -3.2564349 -3.2564329 -1.5119719 -1.5116582 -1.5107186 -1.5105040 -1.5077262 -1.5071015 -1.5043999 -1.5043340 -1.5039696 -1.5038737 -1.5024882 -1.5024394 -1.5023127 -1.5019373 -1.5002833 -1.5000515 -1.4989647 -1.4982611 -1.4970829 -1.4963977 -0.1794909 -0.0389747 0.0152465 0.0361129 0.2407263 0.3188545 0.3314366 0.3632611 0.3664806 0.3797932 0.4332820 0.4683103 0.4731165 0.4920728 0.4958351 0.4980057 0.5153445 0.5490518 0.6438717 0.6597263 0.6741393 0.6982630 0.7086069 0.7869005 0.8414900 0.8883596 0.8905787 0.9987814 1.1159628 1.1405429 1.2129121 1.2482299 1.3181003 1.3348158 1.3629115 1.4737920 1.4831569 1.5093831 1.5130949 1.5149561 1.5338424 1.5977649 1.6009225 1.6097468 1.6621713 1.7040441 1.7556400 1.7562710 1.8490380 1.8662947 1.9017662 1.9268647 1.9309015 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 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) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1852.954 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.036 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.37280 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142014 -6.5141911 -6.5141893 -6.5141828 -6.5119910 -6.5119877 -6.5116636 -6.5116624 -6.5045418 -6.5045413 -6.5045389 -6.5045014 -5.7618638 -5.7618616 -3.3047374 -3.3047318 -3.2771312 -3.2771298 -3.2564348 -3.2564327 -1.5119726 -1.5116564 -1.5107157 -1.5105048 -1.5077285 -1.5071049 -1.5044026 -1.5043366 -1.5039730 -1.5038783 -1.5024845 -1.5024325 -1.5023041 -1.5019350 -1.5002772 -1.5000461 -1.4989626 -1.4982619 -1.4970812 -1.4963981 -0.1790903 -0.0389356 0.0155340 0.0363445 0.2404155 0.3192493 0.3313026 0.3629283 0.3659032 0.3800789 0.4332738 0.4681841 0.4729792 0.4919972 0.4957679 0.4978877 0.5154740 0.5490267 0.6439280 0.6596913 0.6741871 0.6984235 0.7086568 0.7864923 0.8410666 0.8879088 0.8903370 0.9981445 1.1161809 1.1408919 1.2132223 1.2485506 1.3183462 1.3341552 1.3625354 1.4735872 1.4834528 1.5089330 1.5131968 1.5148735 1.5336871 1.5978799 1.6009508 1.6100335 1.6617922 1.7035316 1.7550297 1.7559706 1.8496499 1.8657969 1.9012980 1.9271629 1.9305020 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3474.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1852.954 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.036 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.37335 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142015 -6.5141913 -6.5141894 -6.5141830 -6.5119910 -6.5119877 -6.5116636 -6.5116624 -6.5045417 -6.5045412 -6.5045389 -6.5045015 -5.7618637 -5.7618615 -3.3047389 -3.3047334 -3.2771310 -3.2771296 -3.2564346 -3.2564326 -1.5119733 -1.5116546 -1.5107127 -1.5105056 -1.5077308 -1.5071084 -1.5044053 -1.5043393 -1.5039764 -1.5038829 -1.5024811 -1.5024257 -1.5022953 -1.5019327 -1.5002712 -1.5000408 -1.4989605 -1.4982627 -1.4970795 -1.4963984 -0.1786892 -0.0388983 0.0158213 0.0365757 0.2401072 0.3196445 0.3311681 0.3625951 0.3653258 0.3803650 0.4332665 0.4680570 0.4728415 0.4919221 0.4957007 0.4977683 0.5156040 0.5490015 0.6439843 0.6596568 0.6742373 0.6985856 0.7087069 0.7860856 0.8406428 0.8874574 0.8900967 0.9975086 1.1164006 1.1412418 1.2135339 1.2488722 1.3185927 1.3334951 1.3621570 1.4733778 1.4837491 1.5084785 1.5133031 1.5147833 1.5335370 1.5979996 1.6009861 1.6103204 1.6614131 1.7030197 1.7544201 1.7556700 1.8502457 1.8652989 1.9008274 1.9274802 1.9301027 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2895.241 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1852.954 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.036 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.37390 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142017 -6.5141915 -6.5141896 -6.5141832 -6.5119910 -6.5119877 -6.5116635 -6.5116624 -6.5045417 -6.5045412 -6.5045388 -6.5045016 -5.7618636 -5.7618615 -3.3047404 -3.3047349 -3.2771309 -3.2771295 -3.2564345 -3.2564325 -1.5119740 -1.5116529 -1.5107098 -1.5105063 -1.5077330 -1.5071118 -1.5044079 -1.5043419 -1.5039797 -1.5038874 -1.5024778 -1.5024189 -1.5022864 -1.5019303 -1.5002652 -1.5000355 -1.4989585 -1.4982636 -1.4970778 -1.4963988 -0.1782879 -0.0388628 0.0161085 0.0368065 0.2398015 0.3200399 0.3310332 0.3622616 0.3647482 0.3806516 0.4332599 0.4679291 0.4727034 0.4918473 0.4956337 0.4976474 0.5157346 0.5489763 0.6440406 0.6596225 0.6742900 0.6987493 0.7087573 0.7856805 0.8402186 0.8870054 0.8898578 0.9968737 1.1166218 1.1415926 1.2138470 1.2491948 1.3188399 1.3328357 1.3617762 1.4731638 1.4840458 1.5080198 1.5134139 1.5146851 1.5333924 1.5981240 1.6010283 1.6106073 1.6610340 1.7025084 1.7538112 1.7553690 1.8508251 1.8648009 1.9003543 1.9278169 1.9297036 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4963.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.37445 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142019 -6.5141918 -6.5141897 -6.5141834 -6.5119910 -6.5119877 -6.5116635 -6.5116623 -6.5045416 -6.5045411 -6.5045387 -6.5045017 -5.7618635 -5.7618614 -3.3047419 -3.3047364 -3.2771307 -3.2771293 -3.2564344 -3.2564323 -1.5119747 -1.5116513 -1.5107068 -1.5105070 -1.5077353 -1.5071152 -1.5044106 -1.5043445 -1.5039831 -1.5038919 -1.5024746 -1.5024123 -1.5022773 -1.5019278 -1.5002592 -1.5000302 -1.4989564 -1.4982644 -1.4970761 -1.4963992 -0.1778861 -0.0388292 0.0163955 0.0370369 0.2394984 0.3204356 0.3308979 0.3619276 0.3641706 0.3809386 0.4332542 0.4678003 0.4725649 0.4917730 0.4955668 0.4975251 0.5158657 0.5489509 0.6440968 0.6595887 0.6743450 0.6989146 0.7088079 0.7852769 0.8397942 0.8865528 0.8896204 0.9962400 1.1168447 1.1419443 1.2141615 1.2495183 1.3190876 1.3321769 1.3613932 1.4729453 1.4843428 1.5075569 1.5135290 1.5145783 1.5332540 1.5982528 1.6010773 1.6108944 1.6606549 1.7019978 1.7532031 1.7550679 1.8513879 1.8643028 1.8998788 1.9281731 1.9293048 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.036 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.37500 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142021 -6.5141920 -6.5141898 -6.5141836 -6.5119910 -6.5119877 -6.5116634 -6.5116623 -6.5045415 -6.5045411 -6.5045386 -6.5045018 -5.7618634 -5.7618613 -3.3047434 -3.3047379 -3.2771306 -3.2771292 -3.2564343 -3.2564322 -1.5119755 -1.5116497 -1.5107038 -1.5105077 -1.5077375 -1.5071187 -1.5044132 -1.5043471 -1.5039865 -1.5038964 -1.5024716 -1.5024057 -1.5022682 -1.5019252 -1.5002532 -1.5000249 -1.4989543 -1.4982652 -1.4970744 -1.4963996 -0.1774841 -0.0387974 0.0166823 0.0372668 0.2391980 0.3208316 0.3307621 0.3615933 0.3635929 0.3812261 0.4332492 0.4676707 0.4724262 0.4916991 0.4955000 0.4974014 0.5159972 0.5489254 0.6441530 0.6595551 0.6744025 0.6990815 0.7088587 0.7848748 0.8393694 0.8860996 0.8893843 0.9956073 1.1170692 1.1422970 1.2144774 1.2498427 1.3193359 1.3315186 1.3610080 1.4727225 1.4846402 1.5070901 1.5136483 1.5144627 1.5331221 1.5983860 1.6011329 1.6111816 1.6602758 1.7014877 1.7525957 1.7547666 1.8519339 1.8638047 1.8994010 1.9285488 1.9289062 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4963.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.036 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.37555 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142022 -6.5141922 -6.5141899 -6.5141838 -6.5119910 -6.5119877 -6.5116634 -6.5116623 -6.5045415 -6.5045410 -6.5045385 -6.5045018 -5.7618633 -5.7618612 -3.3047449 -3.3047394 -3.2771305 -3.2771291 -3.2564342 -3.2564321 -1.5119762 -1.5116482 -1.5107009 -1.5105083 -1.5077398 -1.5071221 -1.5044159 -1.5043496 -1.5039899 -1.5039009 -1.5024687 -1.5023993 -1.5022589 -1.5019225 -1.5002472 -1.5000196 -1.4989522 -1.4982661 -1.4970727 -1.4964000 -0.1770816 -0.0387675 0.0169690 0.0374963 0.2389001 0.3212279 0.3306260 0.3612587 0.3630152 0.3815139 0.4332449 0.4675402 0.4722871 0.4916257 0.4954334 0.4972764 0.5161291 0.5488998 0.6442091 0.6595219 0.6744624 0.6992499 0.7089098 0.7844743 0.8389444 0.8856458 0.8891497 0.9949757 1.1172952 1.1426505 1.2147947 1.2501680 1.3195848 1.3308609 1.3606205 1.4724954 1.4849380 1.5066193 1.5137718 1.5143379 1.5329973 1.5985236 1.6011951 1.6114690 1.6598968 1.7009783 1.7519890 1.7544651 1.8524631 1.8633066 1.8989210 1.9285079 1.9289442 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4963.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.036 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.37610 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142024 -6.5141924 -6.5141900 -6.5141840 -6.5119910 -6.5119877 -6.5116633 -6.5116622 -6.5045414 -6.5045409 -6.5045384 -6.5045019 -5.7618632 -5.7618611 -3.3047464 -3.3047409 -3.2771303 -3.2771289 -3.2564340 -3.2564320 -1.5119770 -1.5116467 -1.5106979 -1.5105088 -1.5077420 -1.5071255 -1.5044185 -1.5043522 -1.5039933 -1.5039054 -1.5024660 -1.5023930 -1.5022496 -1.5019198 -1.5002413 -1.5000144 -1.4989502 -1.4982669 -1.4970710 -1.4964004 -0.1766788 -0.0387395 0.0172554 0.0377254 0.2386050 0.3216245 0.3304894 0.3609238 0.3624374 0.3818022 0.4332415 0.4674089 0.4721476 0.4915527 0.4953669 0.4971501 0.5162615 0.5488741 0.6442652 0.6594890 0.6745247 0.6994198 0.7089612 0.7840754 0.8385190 0.8851915 0.8889165 0.9943451 1.1175228 1.1430050 1.2151134 1.2504942 1.3198343 1.3302038 1.3602309 1.4722641 1.4852362 1.5061447 1.5138994 1.5142035 1.5328799 1.5986653 1.6012637 1.6117564 1.6595177 1.7004695 1.7513831 1.7541635 1.8529754 1.8628086 1.8984389 1.9281098 1.9293593 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4963.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.036 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.37665 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142026 -6.5141926 -6.5141902 -6.5141843 -6.5119910 -6.5119877 -6.5116633 -6.5116622 -6.5045413 -6.5045409 -6.5045384 -6.5045020 -5.7618631 -5.7618611 -3.3047479 -3.3047424 -3.2771302 -3.2771288 -3.2564339 -3.2564318 -1.5119777 -1.5116453 -1.5106949 -1.5105093 -1.5077442 -1.5071288 -1.5044211 -1.5043547 -1.5039967 -1.5039099 -1.5024633 -1.5023868 -1.5022402 -1.5019169 -1.5002353 -1.5000091 -1.4989481 -1.4982677 -1.4970693 -1.4964008 -0.1762757 -0.0387133 0.0175417 0.0379540 0.2383125 0.3220213 0.3303524 0.3605886 0.3618596 0.3820909 0.4332388 0.4672767 0.4720079 0.4914801 0.4953006 0.4970225 0.5163942 0.5488483 0.6443212 0.6594565 0.6745893 0.6995913 0.7090128 0.7836781 0.8380934 0.8847366 0.8886847 0.9937157 1.1177519 1.1433603 1.2154334 1.2508213 1.3200845 1.3295474 1.3598392 1.4720287 1.4855348 1.5056663 1.5140309 1.5140592 1.5327703 1.5988110 1.6013387 1.6120440 1.6591386 1.6999614 1.7507780 1.7538618 1.8534706 1.8623107 1.8979546 1.9277121 1.9297941 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4963.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2573.548 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.036 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.37720 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142028 -6.5141928 -6.5141903 -6.5141845 -6.5119910 -6.5119877 -6.5116632 -6.5116622 -6.5045413 -6.5045408 -6.5045383 -6.5045021 -5.7618630 -5.7618610 -3.3047493 -3.3047438 -3.2771300 -3.2771286 -3.2564338 -3.2564317 -1.5119785 -1.5116439 -1.5106919 -1.5105097 -1.5077463 -1.5071322 -1.5044237 -1.5043573 -1.5040001 -1.5039144 -1.5024608 -1.5023806 -1.5022307 -1.5019140 -1.5002294 -1.5000039 -1.4989460 -1.4982685 -1.4970676 -1.4964012 -0.1758723 -0.0386890 0.0178278 0.0381822 0.2380227 0.3224184 0.3302150 0.3602531 0.3612818 0.3823800 0.4332368 0.4671436 0.4718678 0.4914080 0.4952343 0.4968936 0.5165272 0.5488224 0.6443772 0.6594243 0.6746563 0.6997644 0.7090646 0.7832822 0.8376676 0.8842811 0.8884545 0.9930873 1.1179826 1.1437166 1.2157548 1.2511493 1.3203352 1.3288915 1.3594453 1.4717892 1.4858337 1.5051844 1.5139048 1.5141663 1.5326690 1.5989607 1.6014198 1.6123316 1.6587596 1.6994539 1.7501736 1.7535601 1.8539488 1.8618130 1.8974683 1.9273146 1.9302487 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 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) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.210 2205.898 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.37775 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142029 -6.5141930 -6.5141904 -6.5141847 -6.5119910 -6.5119877 -6.5116632 -6.5116621 -6.5045412 -6.5045408 -6.5045382 -6.5045021 -5.7618630 -5.7618609 -3.3047508 -3.3047453 -3.2771299 -3.2771285 -3.2564337 -3.2564316 -1.5119793 -1.5116427 -1.5106890 -1.5105101 -1.5077485 -1.5071356 -1.5044263 -1.5043598 -1.5040035 -1.5039188 -1.5024583 -1.5023746 -1.5022212 -1.5019110 -1.5002235 -1.4999987 -1.4989439 -1.4982694 -1.4970659 -1.4964016 -0.1754685 -0.0386666 0.0181136 0.0384099 0.2377356 0.3228159 0.3300772 0.3599174 0.3607040 0.3826695 0.4332356 0.4670096 0.4717274 0.4913363 0.4951682 0.4967635 0.5166605 0.5487964 0.6444332 0.6593923 0.6747256 0.6999389 0.7091168 0.7828880 0.8372414 0.8838250 0.8882257 0.9924600 1.1182149 1.1440737 1.2160776 1.2514781 1.3205865 1.3282362 1.3590493 1.4715459 1.4861330 1.5046991 1.5137400 1.5143056 1.5325762 1.5991142 1.6015070 1.6126193 1.6583805 1.6989472 1.7495701 1.7532583 1.8544099 1.8613154 1.8969800 1.9269175 1.9307229 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 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) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2895.241 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1852.954 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.036 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.37830 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142031 -6.5141932 -6.5141905 -6.5141849 -6.5119910 -6.5119877 -6.5116632 -6.5116621 -6.5045411 -6.5045407 -6.5045381 -6.5045022 -5.7618629 -5.7618608 -3.3047523 -3.3047468 -3.2771298 -3.2771284 -3.2564336 -3.2564315 -1.5119801 -1.5116414 -1.5106860 -1.5105105 -1.5077507 -1.5071389 -1.5044289 -1.5043623 -1.5040069 -1.5039233 -1.5024559 -1.5023688 -1.5022116 -1.5019079 -1.5002176 -1.4999935 -1.4989418 -1.4982702 -1.4970642 -1.4964020 -0.1750643 -0.0386461 0.0183993 0.0386371 0.2374512 0.3232135 0.3299391 0.3595815 0.3601262 0.3829594 0.4332351 0.4668748 0.4715867 0.4912651 0.4951023 0.4966322 0.5167941 0.5487703 0.6444891 0.6593607 0.6747973 0.7001150 0.7091691 0.7824953 0.8368151 0.8833685 0.8879984 0.9918338 1.1184486 1.1444317 1.2164016 1.2518078 1.3208384 1.3275815 1.3586513 1.4712986 1.4864327 1.5042103 1.5135645 1.5144486 1.5324924 1.5992714 1.6016001 1.6129071 1.6580015 1.6984410 1.7489673 1.7529566 1.8548540 1.8608180 1.8964899 1.9265207 1.9312167 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 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) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3474.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1852.954 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.036 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.37885 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142033 -6.5141934 -6.5141906 -6.5141851 -6.5119910 -6.5119877 -6.5116631 -6.5116621 -6.5045411 -6.5045406 -6.5045380 -6.5045023 -5.7618628 -5.7618607 -3.3047537 -3.3047483 -3.2771296 -3.2771282 -3.2564334 -3.2564314 -1.5119809 -1.5116402 -1.5106830 -1.5105108 -1.5077528 -1.5071422 -1.5044314 -1.5043648 -1.5040103 -1.5039277 -1.5024536 -1.5023630 -1.5022020 -1.5019047 -1.5002117 -1.4999883 -1.4989397 -1.4982710 -1.4970625 -1.4964024 -0.1746598 -0.0386275 0.0186847 0.0388638 0.2371695 0.3236115 0.3298005 0.3592453 0.3595484 0.3832496 0.4332353 0.4667390 0.4714457 0.4911944 0.4950365 0.4964996 0.5169279 0.5487440 0.6445450 0.6593294 0.6748713 0.7002925 0.7092217 0.7821042 0.8363885 0.8829114 0.8877725 0.9912087 1.1186840 1.1447907 1.2167270 1.2521383 1.3210909 1.3269274 1.3582513 1.4710477 1.4867327 1.5037182 1.5133783 1.5145953 1.5324176 1.5994323 1.6016990 1.6131950 1.6576225 1.6979356 1.7483653 1.7526549 1.8552811 1.8603208 1.8959979 1.9261243 1.9317301 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1781.687 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.036 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.37941 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142035 -6.5141936 -6.5141907 -6.5141853 -6.5119910 -6.5119877 -6.5116631 -6.5116620 -6.5045410 -6.5045406 -6.5045379 -6.5045024 -5.7618627 -5.7618607 -3.3047552 -3.3047497 -3.2771295 -3.2771281 -3.2564333 -3.2564312 -1.5119817 -1.5116391 -1.5106800 -1.5105110 -1.5077549 -1.5071456 -1.5044340 -1.5043672 -1.5040137 -1.5039321 -1.5024514 -1.5023573 -1.5021923 -1.5019014 -1.5002058 -1.4999831 -1.4989377 -1.4982719 -1.4970608 -1.4964028 -0.1742550 -0.0386109 0.0189699 0.0390901 0.2368907 0.3240097 0.3296616 0.3589090 0.3589707 0.3835403 0.4332362 0.4666023 0.4713044 0.4911241 0.4949708 0.4963660 0.5170620 0.5487177 0.6446008 0.6592984 0.6749476 0.7004716 0.7092746 0.7817146 0.8359616 0.8824538 0.8875482 0.9905847 1.1189208 1.1451505 1.2170537 1.2524696 1.3213440 1.3262739 1.3578493 1.4707930 1.4870332 1.5032230 1.5131812 1.5147456 1.5323522 1.5995966 1.6018037 1.6134829 1.6572435 1.6974309 1.7477641 1.7523532 1.8556912 1.8598239 1.8955041 1.9257282 1.9322629 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1852.954 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.036 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.37996 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142036 -6.5141938 -6.5141908 -6.5141855 -6.5119910 -6.5119877 -6.5116630 -6.5116620 -6.5045409 -6.5045405 -6.5045379 -6.5045025 -5.7618626 -5.7618606 -3.3047566 -3.3047512 -3.2771294 -3.2771280 -3.2564332 -3.2564311 -1.5119825 -1.5116381 -1.5106770 -1.5105112 -1.5077571 -1.5071489 -1.5044365 -1.5043697 -1.5040171 -1.5039365 -1.5024492 -1.5023518 -1.5021826 -1.5018980 -1.5001999 -1.4999780 -1.4989356 -1.4982727 -1.4970591 -1.4964032 -0.1738499 -0.0385962 0.0192549 0.0393159 0.2366145 0.3244081 0.3295223 0.3583931 0.3585725 0.3838313 0.4332378 0.4664647 0.4711629 0.4910542 0.4949053 0.4962311 0.5171962 0.5486912 0.6446565 0.6592677 0.6750263 0.7006521 0.7093278 0.7813266 0.8355346 0.8819957 0.8873254 0.9899618 1.1191592 1.1455112 1.2173816 1.2528018 1.3215977 1.3256211 1.3574453 1.4705347 1.4873339 1.5027247 1.5129730 1.5148993 1.5322964 1.5997644 1.6019139 1.6137709 1.6568645 1.6969269 1.7471637 1.7520516 1.8560846 1.8593273 1.8950086 1.9253324 1.9328150 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 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) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1781.687 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.036 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.38051 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142038 -6.5141940 -6.5141910 -6.5141857 -6.5119910 -6.5119877 -6.5116630 -6.5116620 -6.5045409 -6.5045405 -6.5045378 -6.5045025 -5.7618625 -5.7618605 -3.3047581 -3.3047526 -3.2771292 -3.2771278 -3.2564331 -3.2564310 -1.5119833 -1.5116371 -1.5106740 -1.5105114 -1.5077592 -1.5071522 -1.5044391 -1.5043721 -1.5040206 -1.5039408 -1.5024471 -1.5023464 -1.5021729 -1.5018946 -1.5001941 -1.4999729 -1.4989335 -1.4982736 -1.4970574 -1.4964036 -0.1734444 -0.0385834 0.0195397 0.0395412 0.2363412 0.3248068 0.3293826 0.3578155 0.3582359 0.3841227 0.4332402 0.4663262 0.4710211 0.4909848 0.4948399 0.4960952 0.5173306 0.5486647 0.6447122 0.6592372 0.6751072 0.7008340 0.7093812 0.7809402 0.8351074 0.8815371 0.8871042 0.9893400 1.1193991 1.1458728 1.2177108 1.2531347 1.3218520 1.3249688 1.3570395 1.4702730 1.4876351 1.5022234 1.5127538 1.5150565 1.5322503 1.5999355 1.6020296 1.6140590 1.6564855 1.6964236 1.7465641 1.7517502 1.8564614 1.8588310 1.8945115 1.9249371 1.9333862 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 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) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.190 2438.098 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.036 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.38106 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142040 -6.5141943 -6.5141911 -6.5141859 -6.5119910 -6.5119877 -6.5116629 -6.5116619 -6.5045408 -6.5045404 -6.5045377 -6.5045026 -5.7618624 -5.7618604 -3.3047595 -3.3047541 -3.2771291 -3.2771277 -3.2564330 -3.2564309 -1.5119841 -1.5116361 -1.5106710 -1.5105115 -1.5077612 -1.5071554 -1.5044416 -1.5043746 -1.5040240 -1.5039452 -1.5024450 -1.5023411 -1.5021632 -1.5018910 -1.5001883 -1.4999677 -1.4989314 -1.4982744 -1.4970557 -1.4964040 -0.1730386 -0.0385726 0.0198242 0.0397659 0.2360707 0.3252058 0.3292426 0.3572379 0.3578992 0.3844144 0.4332432 0.4661867 0.4708790 0.4909159 0.4947747 0.4959581 0.5174652 0.5486380 0.6447678 0.6592071 0.6751904 0.7010175 0.7094348 0.7805553 0.8346800 0.8810780 0.8868845 0.9887193 1.1196405 1.1462353 1.2180413 1.2534684 1.3221069 1.3243171 1.3566317 1.4700078 1.4879366 1.5017192 1.5125235 1.5152170 1.5322139 1.6001098 1.6021507 1.6143471 1.6561065 1.6959210 1.7459653 1.7514488 1.8568216 1.8583350 1.8940127 1.9245421 1.9339763 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.036 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.38161 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142041 -6.5141945 -6.5141912 -6.5141861 -6.5119910 -6.5119877 -6.5116629 -6.5116619 -6.5045408 -6.5045403 -6.5045376 -6.5045027 -5.7618624 -5.7618604 -3.3047609 -3.3047555 -3.2771290 -3.2771276 -3.2564328 -3.2564307 -1.5119849 -1.5116352 -1.5106681 -1.5105115 -1.5077633 -1.5071587 -1.5044441 -1.5043770 -1.5040274 -1.5039496 -1.5024429 -1.5023359 -1.5021535 -1.5018873 -1.5001825 -1.4999626 -1.4989293 -1.4982752 -1.4970540 -1.4964045 -0.1726325 -0.0385637 0.0201085 0.0399902 0.2358030 0.3256050 0.3291022 0.3566605 0.3575623 0.3847065 0.4332469 0.4660464 0.4707366 0.4908474 0.4947096 0.4958199 0.5175998 0.5486112 0.6448234 0.6591772 0.6752758 0.7012024 0.7094887 0.7801721 0.8342524 0.8806185 0.8866663 0.9880998 1.1198834 1.1465987 1.2183729 1.2538029 1.3223624 1.3236661 1.3562221 1.4697392 1.4882385 1.5012122 1.5122822 1.5153808 1.5321874 1.6002871 1.6022770 1.6146352 1.6557276 1.6954192 1.7453674 1.7511476 1.8571656 1.8578394 1.8935124 1.9241475 1.9345851 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 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) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1852.954 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.036 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.38216 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142043 -6.5141947 -6.5141913 -6.5141863 -6.5119910 -6.5119877 -6.5116628 -6.5116619 -6.5045407 -6.5045403 -6.5045375 -6.5045028 -5.7618623 -5.7618603 -3.3047624 -3.3047569 -3.2771288 -3.2771274 -3.2564327 -3.2564306 -1.5119858 -1.5116344 -1.5106651 -1.5105115 -1.5077654 -1.5071620 -1.5044466 -1.5043794 -1.5040308 -1.5039539 -1.5024410 -1.5023308 -1.5021438 -1.5018836 -1.5001767 -1.4999576 -1.4989272 -1.4982761 -1.4970523 -1.4964049 -0.1722260 -0.0385568 0.0203925 0.0402140 0.2355381 0.3260044 0.3289615 0.3560832 0.3572254 0.3849990 0.4332512 0.4659050 0.4705941 0.4907794 0.4946447 0.4956807 0.5177346 0.5485843 0.6448789 0.6591476 0.6753635 0.7013887 0.7095429 0.7797904 0.8338247 0.8801584 0.8864497 0.9874813 1.1201278 1.1469629 1.2187058 1.2541381 1.3226185 1.3230157 1.3558106 1.4694674 1.4885407 1.5007025 1.5120299 1.5155478 1.5321707 1.6004675 1.6024085 1.6149234 1.6553486 1.6949181 1.7447703 1.7508465 1.8573443 1.8574934 1.8930106 1.9237534 1.9352123 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 699 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) 98 allocate YL 0.7 MB dimensions 15 699 4 allocate phsc 0.0 MB dimensions 699 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3794.801 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1821.505 Mflops Seclr4(Backtransform (CPU)) : 0.010 1135.997 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.38271 MATRIX SIZE 699 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142044 -6.5141948 -6.5141910 -6.5141864 -6.5119881 -6.5119872 -6.5116599 -6.5116529 -6.5045393 -6.5045390 -6.5045361 -6.5045010 -5.7618622 -5.7618602 -3.3047638 -3.3047584 -3.2771273 -3.2771273 -3.2564323 -3.2564299 -1.5119623 -1.5116057 -1.5105788 -1.5104908 -1.5077673 -1.5071585 -1.5044490 -1.5043762 -1.5040319 -1.5039557 -1.5024383 -1.5022928 -1.5021295 -1.5018788 -1.5001471 -1.4998736 -1.4989208 -1.4982341 -1.4969729 -1.4963955 -0.1718193 -0.0385519 0.0206772 0.0404375 0.2352779 0.3264041 0.3288205 0.3555061 0.3568885 0.3852918 0.4332563 0.4657628 0.4704521 0.4907120 0.4945813 0.4955537 0.5178707 0.5485589 0.6449430 0.6591197 0.6754546 0.7015765 0.7095974 0.7794152 0.8333968 0.8796980 0.8862426 0.9868640 1.1203748 1.1473291 1.2190410 1.2544741 1.3223700 1.3228766 1.3553978 1.4691925 1.4888448 1.5001940 1.5117714 1.5157179 1.5321639 1.6006528 1.6025953 1.6152312 1.6549751 1.6944877 1.7441764 1.7506775 1.8568500 1.8578067 1.8925923 1.9233618 1.9358580 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 699 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 699 4 allocate phsc 0.0 MB dimensions 699 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2846.101 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4269.151 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1821.505 Mflops Seclr4(Backtransform (CPU)) : 0.010 1135.997 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.38326 MATRIX SIZE 699 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142046 -6.5141950 -6.5141911 -6.5141866 -6.5119881 -6.5119872 -6.5116599 -6.5116529 -6.5045392 -6.5045389 -6.5045360 -6.5045011 -5.7618621 -5.7618601 -3.3047652 -3.3047598 -3.2771271 -3.2771271 -3.2564322 -3.2564298 -1.5119634 -1.5116052 -1.5105756 -1.5104905 -1.5077693 -1.5071616 -1.5044515 -1.5043785 -1.5040353 -1.5039600 -1.5024364 -1.5022881 -1.5021198 -1.5018748 -1.5001413 -1.4998686 -1.4989187 -1.4982350 -1.4969712 -1.4963959 -0.1714122 -0.0385490 0.0209608 0.0406602 0.2350187 0.3268041 0.3286792 0.3549290 0.3565515 0.3855849 0.4332620 0.4656196 0.4703090 0.4906449 0.4945167 0.4954123 0.5180056 0.5485318 0.6449984 0.6590907 0.6755468 0.7017656 0.7096521 0.7790367 0.8329687 0.8792371 0.8860291 0.9862478 1.1206222 1.1476951 1.2193763 1.2548108 1.3217208 1.3231338 1.3549828 1.4689143 1.4891477 1.4996792 1.5114974 1.5158911 1.5321669 1.6008388 1.6027369 1.6155193 1.6545962 1.6939884 1.7435810 1.7503770 1.8563557 1.8581031 1.8920874 1.9229685 1.9365214 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 699 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 699 4 allocate phsc 0.0 MB dimensions 699 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5692.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5692.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2678.683 Mflops Seclr4(Backtransform (CPU)) : 0.010 1135.997 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.38381 MATRIX SIZE 699 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142048 -6.5141952 -6.5141913 -6.5141868 -6.5119881 -6.5119872 -6.5116599 -6.5116529 -6.5045392 -6.5045388 -6.5045359 -6.5045012 -5.7618620 -5.7618600 -3.3047666 -3.3047612 -3.2771270 -3.2771270 -3.2564321 -3.2564296 -1.5119645 -1.5116048 -1.5105723 -1.5104902 -1.5077713 -1.5071648 -1.5044540 -1.5043808 -1.5040388 -1.5039643 -1.5024345 -1.5022835 -1.5021100 -1.5018706 -1.5001355 -1.4998637 -1.4989167 -1.4982359 -1.4969696 -1.4963963 -0.1710048 -0.0385481 0.0212440 0.0408823 0.2347624 0.3272042 0.3285375 0.3543521 0.3562144 0.3858783 0.4332684 0.4654754 0.4701657 0.4905783 0.4944522 0.4952700 0.5181405 0.5485045 0.6450538 0.6590618 0.6756412 0.7019562 0.7097071 0.7786598 0.8325405 0.8787757 0.8858172 0.9856327 1.1208711 1.1480620 1.2197126 1.2551482 1.3210723 1.3233917 1.3545660 1.4686332 1.4894510 1.4991619 1.5112127 1.5160672 1.5321797 1.6010276 1.6028833 1.6158074 1.6542172 1.6934898 1.7429865 1.7500766 1.8558619 1.8583841 1.8915811 1.9225757 1.9372023 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 699 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 699 4 allocate phsc 0.0 MB dimensions 699 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5692.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5692.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2678.683 Mflops Seclr4(Backtransform (CPU)) : 0.010 1135.997 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.38436 MATRIX SIZE 699 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142049 -6.5141954 -6.5141914 -6.5141870 -6.5119881 -6.5119872 -6.5116598 -6.5116528 -6.5045391 -6.5045388 -6.5045358 -6.5045012 -5.7618619 -5.7618600 -3.3047680 -3.3047626 -3.2771269 -3.2771269 -3.2564319 -3.2564295 -1.5119655 -1.5116044 -1.5105691 -1.5104899 -1.5077733 -1.5071680 -1.5044564 -1.5043832 -1.5040423 -1.5039686 -1.5024326 -1.5022791 -1.5021003 -1.5018663 -1.5001297 -1.4998587 -1.4989146 -1.4982369 -1.4969679 -1.4963967 -0.1705971 -0.0385492 0.0215270 0.0411040 0.2345090 0.3276046 0.3283955 0.3537753 0.3558774 0.3861721 0.4332753 0.4653302 0.4700222 0.4905122 0.4943879 0.4951266 0.5182755 0.5484772 0.6451090 0.6590333 0.6757378 0.7021481 0.7097623 0.7782844 0.8321122 0.8783139 0.8856070 0.9850188 1.1211214 1.1484297 1.2200502 1.2554863 1.3204243 1.3236502 1.3541476 1.4683491 1.4897547 1.4986422 1.5109177 1.5162462 1.5322020 1.6012190 1.6030343 1.6160954 1.6538383 1.6929920 1.7423929 1.7497765 1.8553687 1.8586501 1.8910736 1.9221833 1.9379006 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 699 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 699 4 allocate phsc 0.0 MB dimensions 699 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5692.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5692.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2678.683 Mflops Seclr4(Backtransform (CPU)) : 0.010 1135.997 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.38491 MATRIX SIZE 699 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142051 -6.5141956 -6.5141915 -6.5141871 -6.5119881 -6.5119872 -6.5116598 -6.5116528 -6.5045390 -6.5045387 -6.5045357 -6.5045013 -5.7618618 -5.7618599 -3.3047694 -3.3047640 -3.2771267 -3.2771267 -3.2564318 -3.2564294 -1.5119666 -1.5116040 -1.5105659 -1.5104895 -1.5077753 -1.5071711 -1.5044589 -1.5043855 -1.5040458 -1.5039728 -1.5024308 -1.5022748 -1.5020906 -1.5018619 -1.5001240 -1.4998538 -1.4989125 -1.4982378 -1.4969662 -1.4963972 -0.1701890 -0.0385523 0.0218097 0.0413250 0.2342585 0.3280052 0.3282532 0.3531986 0.3555404 0.3864662 0.4332830 0.4651841 0.4698785 0.4904465 0.4943237 0.4949822 0.5184104 0.5484497 0.6451642 0.6590050 0.6758366 0.7023414 0.7098178 0.7779106 0.8316838 0.8778517 0.8853983 0.9844060 1.1213733 1.1487983 1.2203889 1.2558252 1.3197770 1.3239092 1.3537275 1.4680620 1.4900587 1.4981203 1.5106124 1.5164281 1.5322339 1.6014129 1.6031900 1.6163835 1.6534594 1.6924951 1.7418001 1.7494765 1.8548759 1.8589014 1.8905648 1.9217914 1.9386158 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 699 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 699 4 allocate phsc 0.0 MB dimensions 699 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5692.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5692.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2678.683 Mflops Seclr4(Backtransform (CPU)) : 0.010 1135.997 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.38546 MATRIX SIZE 699 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142053 -6.5141958 -6.5141916 -6.5141873 -6.5119881 -6.5119872 -6.5116598 -6.5116527 -6.5045390 -6.5045387 -6.5045357 -6.5045014 -5.7618618 -5.7618598 -3.3047708 -3.3047654 -3.2771266 -3.2771266 -3.2564317 -3.2564293 -1.5119677 -1.5116037 -1.5105627 -1.5104891 -1.5077773 -1.5071742 -1.5044613 -1.5043877 -1.5040492 -1.5039770 -1.5024289 -1.5022706 -1.5020810 -1.5018575 -1.5001182 -1.4998489 -1.4989105 -1.4982387 -1.4969645 -1.4963976 -0.1697807 -0.0385574 0.0220922 0.0415455 0.2340109 0.3281106 0.3284060 0.3526221 0.3552034 0.3867606 0.4332912 0.4650369 0.4697346 0.4903813 0.4942597 0.4948368 0.5185454 0.5484222 0.6452194 0.6589769 0.6759376 0.7025361 0.7098736 0.7775384 0.8312553 0.8773892 0.8851913 0.9837944 1.1216265 1.1491678 1.2207286 1.2561647 1.3191303 1.3241689 1.3533057 1.4677722 1.4903631 1.4975963 1.5102972 1.5166128 1.5322750 1.6016093 1.6033502 1.6166715 1.6530805 1.6919989 1.7412082 1.7491768 1.8543838 1.8591384 1.8900548 1.9213999 1.9393476 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 699 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 699 4 allocate phsc 0.0 MB dimensions 699 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2846.101 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4269.151 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1821.505 Mflops Seclr4(Backtransform (CPU)) : 0.010 1135.997 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.38601 MATRIX SIZE 699 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142054 -6.5141960 -6.5141917 -6.5141875 -6.5119881 -6.5119872 -6.5116597 -6.5116527 -6.5045389 -6.5045386 -6.5045356 -6.5045015 -5.7618617 -5.7618597 -3.3047722 -3.3047668 -3.2771265 -3.2771265 -3.2564316 -3.2564292 -1.5119688 -1.5116035 -1.5105595 -1.5104886 -1.5077792 -1.5071773 -1.5044637 -1.5043900 -1.5040527 -1.5039813 -1.5024272 -1.5022665 -1.5020713 -1.5018529 -1.5001125 -1.4998440 -1.4989084 -1.4982396 -1.4969629 -1.4963980 -0.1693721 -0.0385646 0.0223743 0.0417655 0.2337662 0.3279677 0.3288071 0.3520458 0.3548665 0.3870554 0.4333001 0.4648888 0.4695905 0.4903166 0.4941959 0.4946904 0.5186803 0.5483945 0.6452744 0.6589491 0.6760408 0.7027321 0.7099296 0.7771678 0.8308268 0.8769262 0.8849859 0.9831839 1.1218813 1.1495382 1.2210695 1.2565048 1.3184842 1.3244291 1.3528823 1.4674796 1.4906678 1.4970701 1.5099723 1.5168001 1.5323253 1.6018080 1.6035148 1.6169594 1.6527017 1.6915036 1.7406173 1.7488773 1.8538922 1.8593612 1.8895436 1.9210090 1.9400957 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 699 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 699 4 allocate phsc 0.0 MB dimensions 699 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3794.801 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1821.505 Mflops Seclr4(Backtransform (CPU)) : 0.010 1135.997 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.38656 MATRIX SIZE 699 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142056 -6.5141962 -6.5141918 -6.5141877 -6.5119881 -6.5119872 -6.5116597 -6.5116527 -6.5045389 -6.5045385 -6.5045355 -6.5045015 -5.7618616 -5.7618597 -3.3047736 -3.3047682 -3.2771264 -3.2771263 -3.2564315 -3.2564290 -1.5119698 -1.5116033 -1.5105564 -1.5104881 -1.5077812 -1.5071805 -1.5044661 -1.5043922 -1.5040561 -1.5039855 -1.5024254 -1.5022626 -1.5020616 -1.5018482 -1.5001068 -1.4998391 -1.4989063 -1.4982405 -1.4969612 -1.4963984 -0.1689631 -0.0385738 0.0226562 0.0419849 0.2335244 0.3278246 0.3292083 0.3514697 0.3545297 0.3873504 0.4333096 0.4647397 0.4694463 0.4902524 0.4941322 0.4945431 0.5188152 0.5483667 0.6453294 0.6589215 0.6761461 0.7029295 0.7099859 0.7767987 0.8303981 0.8764628 0.8847822 0.9825745 1.1221375 1.1499094 1.2214114 1.2568456 1.3178387 1.3246899 1.3524574 1.4671843 1.4909729 1.4965419 1.5096379 1.5169901 1.5323846 1.6020090 1.6036836 1.6172474 1.6523229 1.6910091 1.7400272 1.7485780 1.8534012 1.8595704 1.8890314 1.9206185 1.9408598 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 699 4 Time for al,bl (hamilt) : 0.0 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) 98 allocate YL 0.7 MB dimensions 15 699 4 allocate phsc 0.0 MB dimensions 699 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3794.801 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1821.505 Mflops Seclr4(Backtransform (CPU)) : 0.010 1135.997 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.38711 MATRIX SIZE 699 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142057 -6.5141964 -6.5141919 -6.5141879 -6.5119881 -6.5119872 -6.5116597 -6.5116526 -6.5045388 -6.5045385 -6.5045354 -6.5045016 -5.7618615 -5.7618596 -3.3047749 -3.3047696 -3.2771262 -3.2771262 -3.2564314 -3.2564289 -1.5119709 -1.5116032 -1.5105532 -1.5104875 -1.5077831 -1.5071835 -1.5044685 -1.5043945 -1.5040596 -1.5039897 -1.5024236 -1.5022588 -1.5020520 -1.5018435 -1.5001011 -1.4998343 -1.4989043 -1.4982415 -1.4969595 -1.4963989 -0.1685539 -0.0385850 0.0229377 0.0422037 0.2332856 0.3276811 0.3296098 0.3508937 0.3541930 0.3876458 0.4333197 0.4645896 0.4693018 0.4901886 0.4940687 0.4943948 0.5189500 0.5483388 0.6453844 0.6588941 0.6762536 0.7031282 0.7100425 0.7764312 0.8299694 0.8759990 0.8845801 0.9819663 1.1223952 1.1502815 1.2217544 1.2571871 1.3171939 1.3249514 1.3520308 1.4668864 1.4912784 1.4960117 1.5092944 1.5171827 1.5324527 1.6022121 1.6038567 1.6175352 1.6519441 1.6905156 1.7394380 1.7482789 1.8529109 1.8597661 1.8885181 1.9202285 1.9416393 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 699 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 699 4 allocate phsc 0.0 MB dimensions 699 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3794.801 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1821.505 Mflops Seclr4(Backtransform (CPU)) : 0.010 1135.997 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.38767 MATRIX SIZE 699 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142059 -6.5141965 -6.5141920 -6.5141881 -6.5119881 -6.5119872 -6.5116596 -6.5116526 -6.5045387 -6.5045384 -6.5045353 -6.5045017 -5.7618614 -5.7618595 -3.3047763 -3.3047710 -3.2771261 -3.2771261 -3.2564313 -3.2564288 -1.5119720 -1.5116031 -1.5105500 -1.5104869 -1.5077850 -1.5071866 -1.5044708 -1.5043967 -1.5040631 -1.5039938 -1.5024219 -1.5022551 -1.5020423 -1.5018386 -1.5000954 -1.4998294 -1.4989022 -1.4982424 -1.4969578 -1.4963993 -0.1681443 -0.0385983 0.0232189 0.0424219 0.2330498 0.3275374 0.3300114 0.3503180 0.3538563 0.3879414 0.4333304 0.4644386 0.4691572 0.4901253 0.4940054 0.4942456 0.5190848 0.5483108 0.6454392 0.6588670 0.6763633 0.7033282 0.7100994 0.7760653 0.8295406 0.8755349 0.8843797 0.9813593 1.1226543 1.1506544 1.2220985 1.2575291 1.3165498 1.3252134 1.3516028 1.4665859 1.4915842 1.4954797 1.5089420 1.5173777 1.5325293 1.6024174 1.6040338 1.6178229 1.6515653 1.6900228 1.7388498 1.7479802 1.8524213 1.8599489 1.8880038 1.9198391 1.9424340 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 699 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 699 4 allocate phsc 0.0 MB dimensions 699 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3794.801 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1821.505 Mflops Seclr4(Backtransform (CPU)) : 0.010 1135.997 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.38822 MATRIX SIZE 699 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142061 -6.5141967 -6.5141921 -6.5141883 -6.5119881 -6.5119872 -6.5116596 -6.5116525 -6.5045387 -6.5045384 -6.5045352 -6.5045018 -5.7618614 -5.7618595 -3.3047777 -3.3047723 -3.2771260 -3.2771260 -3.2564311 -3.2564287 -1.5119731 -1.5116030 -1.5105469 -1.5104863 -1.5077869 -1.5071897 -1.5044732 -1.5043989 -1.5040665 -1.5039980 -1.5024202 -1.5022516 -1.5020327 -1.5018337 -1.5000898 -1.4998246 -1.4989001 -1.4982433 -1.4969562 -1.4963997 -0.1677345 -0.0386137 0.0234999 0.0426395 0.2328170 0.3273935 0.3304133 0.3497426 0.3535199 0.3882373 0.4333417 0.4642865 0.4690124 0.4900624 0.4939422 0.4940954 0.5192194 0.5482827 0.6454940 0.6588401 0.6764750 0.7035295 0.7101565 0.7757010 0.8291118 0.8750704 0.8841810 0.9807534 1.1229148 1.1510282 1.2224435 1.2578718 1.3159062 1.3254760 1.3511733 1.4662830 1.4918903 1.4949459 1.5085809 1.5175753 1.5326142 1.6026246 1.6042149 1.6181106 1.6511866 1.6895310 1.7382626 1.7476816 1.8519323 1.8601191 1.8874886 1.9194502 1.9432435 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 699 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) 98 allocate YL 0.7 MB dimensions 15 699 4 allocate phsc 0.0 MB dimensions 699 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3794.801 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1821.505 Mflops Seclr4(Backtransform (CPU)) : 0.010 1135.997 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.38877 MATRIX SIZE 699 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142062 -6.5141969 -6.5141922 -6.5141885 -6.5119881 -6.5119871 -6.5116596 -6.5116525 -6.5045386 -6.5045383 -6.5045351 -6.5045019 -5.7618613 -5.7618594 -3.3047790 -3.3047737 -3.2771259 -3.2771258 -3.2564310 -3.2564286 -1.5119741 -1.5116030 -1.5105437 -1.5104856 -1.5077888 -1.5071927 -1.5044756 -1.5044011 -1.5040699 -1.5040022 -1.5024185 -1.5022481 -1.5020231 -1.5018286 -1.5000841 -1.4998198 -1.4988980 -1.4982442 -1.4969545 -1.4964001 -0.1673244 -0.0386311 0.0237805 0.0428565 0.2325871 0.3272493 0.3308154 0.3491673 0.3531836 0.3885335 0.4333536 0.4641333 0.4688675 0.4900001 0.4938791 0.4939443 0.5193540 0.5482544 0.6455487 0.6588134 0.6765889 0.7037321 0.7102139 0.7753383 0.8286830 0.8746056 0.8839839 0.9801487 1.1231768 1.1514028 1.2227896 1.2582151 1.3152633 1.3257392 1.3507423 1.4659776 1.4921968 1.4944104 1.5082116 1.5177752 1.5327072 1.6028338 1.6044000 1.6183981 1.6508080 1.6890401 1.7376762 1.7473833 1.8514441 1.8602770 1.8869724 1.9190618 1.9440674 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2833.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4250.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1889.269 Mflops Seclr4(Backtransform (CPU)) : 0.010 1132.749 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.38932 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142064 -6.5141971 -6.5141887 -6.5141870 -6.5119881 -6.5119871 -6.5116595 -6.5116525 -6.5045385 -6.5045382 -6.5045350 -6.5045019 -5.7618612 -5.7618593 -3.3047804 -3.3047746 -3.2771257 -3.2771257 -3.2564309 -3.2564285 -1.5119752 -1.5115824 -1.5105406 -1.5104614 -1.5077907 -1.5071958 -1.5044779 -1.5044033 -1.5040734 -1.5040024 -1.5024168 -1.5022448 -1.5020136 -1.5018235 -1.5000305 -1.4998150 -1.4988960 -1.4982433 -1.4969528 -1.4964006 -0.1669140 -0.0386496 0.0240608 0.0430729 0.2323602 0.3271049 0.3312177 0.3485923 0.3528474 0.3888301 0.4333661 0.4639792 0.4687224 0.4899382 0.4937923 0.4938163 0.5194885 0.5482262 0.6456112 0.6587869 0.6767049 0.7039360 0.7102743 0.7749771 0.8282542 0.8741404 0.8837886 0.9795460 1.1234402 1.1517783 1.2231366 1.2585590 1.3146225 1.3260031 1.3503099 1.4656794 1.4925037 1.4938733 1.5078343 1.5179775 1.5328081 1.6030448 1.6045888 1.6186855 1.6504772 1.6885501 1.7370909 1.7470964 1.8509566 1.8604517 1.8864553 1.9186739 1.9450792 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3778.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 1971.411 Mflops Seclr4(Backtransform (CPU)) : 0.020 566.375 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.38987 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142065 -6.5141973 -6.5141888 -6.5141871 -6.5119882 -6.5119871 -6.5116595 -6.5116524 -6.5045385 -6.5045382 -6.5045349 -6.5045020 -5.7618611 -5.7618592 -3.3047817 -3.3047759 -3.2771256 -3.2771256 -3.2564308 -3.2564284 -1.5119763 -1.5115828 -1.5105374 -1.5104605 -1.5077926 -1.5071988 -1.5044802 -1.5044054 -1.5040768 -1.5040065 -1.5024152 -1.5022416 -1.5020040 -1.5018183 -1.5000250 -1.4998103 -1.4988939 -1.4982442 -1.4969512 -1.4964010 -0.1665032 -0.0386712 0.0243407 0.0432887 0.2321364 0.3269602 0.3316202 0.3480175 0.3525115 0.3891269 0.4333791 0.4638240 0.4685772 0.4898768 0.4936394 0.4937536 0.5196228 0.5481977 0.6456657 0.6587607 0.6768230 0.7041412 0.7103322 0.7746175 0.8278253 0.8736749 0.8835949 0.9789437 1.1237050 1.1521546 1.2234847 1.2589034 1.3139809 1.3262675 1.3498761 1.4653694 1.4928108 1.4933346 1.5074492 1.5181821 1.5329167 1.6032576 1.6047814 1.6189728 1.6500985 1.6880611 1.7365065 1.7467986 1.8504699 1.8605852 1.8859374 1.9182866 1.9459322 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 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) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3778.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1889.269 Mflops Seclr4(Backtransform (CPU)) : 0.010 1132.749 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.39042 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142067 -6.5141975 -6.5141890 -6.5141872 -6.5119882 -6.5119871 -6.5116595 -6.5116524 -6.5045384 -6.5045381 -6.5045348 -6.5045021 -5.7618610 -5.7618592 -3.3047831 -3.3047773 -3.2771255 -3.2771255 -3.2564307 -3.2564282 -1.5119774 -1.5115832 -1.5105343 -1.5104596 -1.5077944 -1.5072018 -1.5044825 -1.5044076 -1.5040802 -1.5040106 -1.5024135 -1.5022385 -1.5019945 -1.5018130 -1.5000195 -1.4998055 -1.4988918 -1.4982451 -1.4969495 -1.4964014 -0.1660922 -0.0386949 0.0246204 0.0435039 0.2319156 0.3268153 0.3320228 0.3474430 0.3521757 0.3894239 0.4333928 0.4636679 0.4684319 0.4898159 0.4934856 0.4936911 0.5197571 0.5481691 0.6457202 0.6587346 0.6769431 0.7043477 0.7103904 0.7742595 0.8273965 0.8732091 0.8834030 0.9783425 1.1239713 1.1525318 1.2238336 1.2592484 1.3133399 1.3265324 1.3494410 1.4650570 1.4927944 1.4931184 1.5070567 1.5183889 1.5330327 1.6034720 1.6049776 1.6192599 1.6497198 1.6875730 1.7359231 1.7465011 1.8499840 1.8607076 1.8854187 1.9178999 1.9467985 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3778.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1889.269 Mflops Seclr4(Backtransform (CPU)) : 0.010 1132.749 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.39097 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142069 -6.5141977 -6.5141892 -6.5141873 -6.5119882 -6.5119871 -6.5116594 -6.5116523 -6.5045384 -6.5045381 -6.5045347 -6.5045022 -5.7618610 -5.7618591 -3.3047844 -3.3047786 -3.2771254 -3.2771253 -3.2564306 -3.2564281 -1.5119784 -1.5115836 -1.5105312 -1.5104587 -1.5077962 -1.5072048 -1.5044848 -1.5044097 -1.5040837 -1.5040147 -1.5024119 -1.5022355 -1.5019850 -1.5018077 -1.5000140 -1.4998008 -1.4988897 -1.4982460 -1.4969478 -1.4964019 -0.1656810 -0.0387206 0.0248996 0.0437184 0.2316978 0.3266702 0.3324257 0.3468688 0.3518402 0.3897213 0.4334070 0.4635106 0.4682864 0.4897554 0.4933309 0.4936287 0.5198911 0.5481404 0.6457746 0.6587087 0.6770654 0.7045554 0.7104489 0.7739031 0.8269677 0.8727430 0.8832128 0.9777425 1.1242390 1.1529099 1.2241835 1.2595939 1.3126995 1.3267980 1.3490044 1.4647425 1.4922527 1.4934263 1.5066570 1.5185979 1.5331559 1.6036881 1.6051774 1.6195469 1.6493412 1.6870859 1.7353406 1.7462038 1.8494989 1.8608193 1.8848992 1.9175137 1.9476776 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3778.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1889.269 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.39152 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142070 -6.5141979 -6.5141894 -6.5141874 -6.5119882 -6.5119871 -6.5116594 -6.5116523 -6.5045383 -6.5045380 -6.5045347 -6.5045023 -5.7618609 -5.7618590 -3.3047858 -3.3047800 -3.2771252 -3.2771252 -3.2564305 -3.2564280 -1.5119795 -1.5115841 -1.5105280 -1.5104577 -1.5077981 -1.5072078 -1.5044871 -1.5044118 -1.5040871 -1.5040188 -1.5024103 -1.5022326 -1.5019755 -1.5018022 -1.5000086 -1.4997961 -1.4988876 -1.4982470 -1.4969461 -1.4964023 -0.1652694 -0.0387485 0.0251786 0.0439323 0.2314830 0.3265249 0.3328287 0.3462949 0.3515050 0.3900188 0.4334217 0.4633524 0.4681409 0.4896954 0.4931753 0.4935666 0.5200251 0.5481116 0.6458289 0.6586831 0.6771896 0.7047643 0.7105077 0.7735482 0.8265389 0.8722765 0.8830244 0.9771437 1.1245080 1.1532887 1.2245343 1.2599400 1.3120599 1.3270642 1.3485666 1.4644259 1.4917097 1.4937345 1.5062505 1.5188090 1.5332860 1.6039057 1.6053807 1.6198337 1.6489627 1.6865998 1.7347592 1.7459069 1.8490146 1.8609205 1.8843790 1.9171281 1.9485692 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3713.949 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 1937.712 Mflops Seclr4(Backtransform (CPU)) : 0.020 559.902 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.39207 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142070 -6.5141977 -6.5141896 -6.5141801 -6.5119875 -6.5119869 -6.5116580 -6.5116494 -6.5045379 -6.5045368 -6.5045345 -6.5045012 -5.7618604 -5.7618589 -3.3047853 -3.3047811 -3.2771251 -3.2771239 -3.2564300 -3.2564277 -1.5119798 -1.5115840 -1.5105028 -1.5104488 -1.5077929 -1.5070803 -1.5044644 -1.5044013 -1.5040785 -1.5040228 -1.5024067 -1.5022078 -1.5019595 -1.5017948 -1.4999951 -1.4997849 -1.4988807 -1.4982197 -1.4969362 -1.4964021 -0.1648574 -0.0387782 0.0254576 0.0441459 0.2312714 0.3263871 0.3332322 0.3457213 0.3511729 0.3903173 0.4334386 0.4631956 0.4679953 0.4896367 0.4930191 0.4935059 0.5201596 0.5480832 0.6458851 0.6586588 0.6773393 0.7049785 0.7105673 0.7731951 0.8261139 0.8718100 0.8828383 0.9765465 1.1247789 1.1536705 1.2248879 1.2602866 1.3114208 1.3273310 1.3481285 1.4641074 1.4911750 1.4940524 1.5058420 1.5190222 1.5334263 1.6041492 1.6056013 1.6201202 1.6485873 1.6862339 1.7341908 1.7457515 1.8485537 1.8610119 1.8838891 1.9167434 1.9495174 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 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) 98 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3713.949 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 1937.712 Mflops Seclr4(Backtransform (CPU)) : 0.010 1119.804 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.39262 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142072 -6.5141979 -6.5141897 -6.5141803 -6.5119875 -6.5119869 -6.5116580 -6.5116493 -6.5045378 -6.5045367 -6.5045345 -6.5045013 -5.7618604 -5.7618588 -3.3047866 -3.3047824 -3.2771250 -3.2771238 -3.2564299 -3.2564276 -1.5119809 -1.5115846 -1.5104998 -1.5104477 -1.5077947 -1.5070835 -1.5044668 -1.5044033 -1.5040820 -1.5040268 -1.5024051 -1.5022051 -1.5019501 -1.5017893 -1.4999896 -1.4997803 -1.4988786 -1.4982207 -1.4969345 -1.4964025 -0.1644453 -0.0388103 0.0257358 0.0443585 0.2310628 0.3262414 0.3336356 0.3451480 0.3508382 0.3906154 0.4334545 0.4630353 0.4678495 0.4895776 0.4928618 0.4934441 0.5202932 0.5480541 0.6459393 0.6586335 0.6774676 0.7051898 0.7106266 0.7728434 0.8256852 0.8713430 0.8826533 0.9759501 1.1250507 1.1540511 1.2252405 1.2606337 1.3107824 1.3275984 1.3476882 1.4637866 1.4906295 1.4943614 1.5054226 1.5192374 1.5335697 1.6043695 1.6058114 1.6204066 1.6482089 1.6857494 1.7336113 1.7454545 1.8480710 1.8610934 1.8833674 1.9163590 1.9504326 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4178.192 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1856.974 Mflops Seclr4(Backtransform (CPU)) : 0.010 1119.804 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.39317 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142073 -6.5141981 -6.5141899 -6.5141804 -6.5119875 -6.5119869 -6.5116580 -6.5116493 -6.5045378 -6.5045366 -6.5045344 -6.5045014 -5.7618603 -5.7618588 -3.3047880 -3.3047838 -3.2771249 -3.2771237 -3.2564298 -3.2564275 -1.5119819 -1.5115852 -1.5104968 -1.5104466 -1.5077964 -1.5070867 -1.5044691 -1.5044054 -1.5040854 -1.5040309 -1.5024035 -1.5022025 -1.5019407 -1.5017838 -1.4999842 -1.4997757 -1.4988766 -1.4982217 -1.4969329 -1.4964029 -0.1640329 -0.0388446 0.0260136 0.0445705 0.2308572 0.3260955 0.3340391 0.3445750 0.3505038 0.3909137 0.4334709 0.4628739 0.4677037 0.4895191 0.4927036 0.4933824 0.5204266 0.5480249 0.6459933 0.6586084 0.6775980 0.7054024 0.7106862 0.7724932 0.8252566 0.8708757 0.8824702 0.9753548 1.1253240 1.1544324 1.2255939 1.2609813 1.3101447 1.3278663 1.3472466 1.4634639 1.4900828 1.4946706 1.5049971 1.5194546 1.5337194 1.6045911 1.6060247 1.6206927 1.6478306 1.6852660 1.7330329 1.7451578 1.8475892 1.8611657 1.8828450 1.9159752 1.9513591 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3713.949 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 1937.712 Mflops Seclr4(Backtransform (CPU)) : 0.010 1119.804 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.39372 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142075 -6.5141983 -6.5141901 -6.5141805 -6.5119875 -6.5119869 -6.5116579 -6.5116493 -6.5045377 -6.5045366 -6.5045343 -6.5045015 -5.7618602 -5.7618587 -3.3047893 -3.3047851 -3.2771247 -3.2771236 -3.2564296 -3.2564274 -1.5119830 -1.5115859 -1.5104938 -1.5104454 -1.5077982 -1.5070899 -1.5044715 -1.5044075 -1.5040888 -1.5040349 -1.5024020 -1.5022000 -1.5019313 -1.5017782 -1.4999788 -1.4997711 -1.4988745 -1.4982227 -1.4969312 -1.4964034 -0.1636203 -0.0388809 0.0262911 0.0447817 0.2306548 0.3259494 0.3344428 0.3440023 0.3501697 0.3912122 0.4334878 0.4627114 0.4675577 0.4894610 0.4925446 0.4933210 0.5205598 0.5479956 0.6460473 0.6585835 0.6777303 0.7056161 0.7107461 0.7721447 0.8248281 0.8704081 0.8822888 0.9747608 1.1255987 1.1548146 1.2259482 1.2613293 1.3095076 1.3281349 1.3468039 1.4631391 1.4895351 1.4949802 1.5045659 1.5196737 1.5338752 1.6048139 1.6062411 1.6209785 1.6474523 1.6847837 1.7324555 1.7448614 1.8471084 1.8612290 1.8823221 1.9155920 1.9522965 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3713.949 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 1937.712 Mflops Seclr4(Backtransform (CPU)) : 0.020 559.902 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.39427 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142076 -6.5141984 -6.5141903 -6.5141806 -6.5119875 -6.5119869 -6.5116579 -6.5116492 -6.5045377 -6.5045365 -6.5045342 -6.5045015 -5.7618601 -5.7618586 -3.3047906 -3.3047864 -3.2771246 -3.2771234 -3.2564295 -3.2564273 -1.5119840 -1.5115866 -1.5104908 -1.5104443 -1.5077999 -1.5070931 -1.5044738 -1.5044095 -1.5040922 -1.5040389 -1.5024005 -1.5021976 -1.5019220 -1.5017726 -1.4999734 -1.4997665 -1.4988724 -1.4982237 -1.4969296 -1.4964038 -0.1632073 -0.0389195 0.0265682 0.0449923 0.2304554 0.3258031 0.3348467 0.3434299 0.3498360 0.3915110 0.4335053 0.4625479 0.4674118 0.4894034 0.4923847 0.4932597 0.5206928 0.5479662 0.6461012 0.6585588 0.6778647 0.7058310 0.7108063 0.7717977 0.8243997 0.8699403 0.8821092 0.9741679 1.1258747 1.1551977 1.2263033 1.2616778 1.3088712 1.3284040 1.3463600 1.4628125 1.4889863 1.4952902 1.5041290 1.5198947 1.5340370 1.6050378 1.6064606 1.6212641 1.6470741 1.6843025 1.7318792 1.7445653 1.8466285 1.8612837 1.8817986 1.9152094 1.9532446 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 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) 98 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4178.192 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1856.974 Mflops Seclr4(Backtransform (CPU)) : 0.010 1119.804 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.39482 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142078 -6.5141986 -6.5141905 -6.5141807 -6.5119875 -6.5119869 -6.5116579 -6.5116492 -6.5045376 -6.5045365 -6.5045341 -6.5045016 -5.7618601 -5.7618586 -3.3047919 -3.3047877 -3.2771245 -3.2771233 -3.2564294 -3.2564272 -1.5119851 -1.5115873 -1.5104878 -1.5104431 -1.5078017 -1.5070963 -1.5044761 -1.5044115 -1.5040956 -1.5040429 -1.5023989 -1.5021953 -1.5019127 -1.5017668 -1.4999680 -1.4997619 -1.4988703 -1.4982247 -1.4969279 -1.4964043 -0.1627941 -0.0389601 0.0268449 0.0452022 0.2302592 0.3256568 0.3352507 0.3428579 0.3495026 0.3918101 0.4335233 0.4623833 0.4672657 0.4893463 0.4922240 0.4931985 0.5208255 0.5479367 0.6461551 0.6585342 0.6780010 0.7060471 0.7108667 0.7714523 0.8239714 0.8694723 0.8819314 0.9735763 1.1261521 1.1555815 1.2266592 1.2620267 1.3082355 1.3286738 1.3459150 1.4624841 1.4884365 1.4956004 1.5036869 1.5201176 1.5342046 1.6052629 1.6066831 1.6215493 1.6466960 1.6838223 1.7313040 1.7442694 1.8461496 1.8613301 1.8812746 1.9148275 1.9542029 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3713.949 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 1937.712 Mflops Seclr4(Backtransform (CPU)) : 0.010 1119.804 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.39537 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142079 -6.5141988 -6.5141906 -6.5141808 -6.5119875 -6.5119869 -6.5116578 -6.5116492 -6.5045375 -6.5045364 -6.5045340 -6.5045017 -5.7618600 -5.7618585 -3.3047932 -3.3047890 -3.2771244 -3.2771232 -3.2564293 -3.2564271 -1.5119861 -1.5115881 -1.5104848 -1.5104418 -1.5078034 -1.5070994 -1.5044784 -1.5044135 -1.5040989 -1.5040469 -1.5023974 -1.5021931 -1.5019034 -1.5017611 -1.4999626 -1.4997574 -1.4988682 -1.4982257 -1.4969263 -1.4964047 -0.1623807 -0.0390029 0.0271212 0.0454115 0.2300660 0.3255102 0.3356549 0.3422862 0.3491696 0.3921094 0.4335419 0.4622177 0.4671196 0.4892896 0.4920625 0.4931376 0.5209581 0.5479070 0.6462088 0.6585098 0.6781394 0.7062643 0.7109275 0.7711084 0.8235433 0.8690040 0.8817555 0.9729859 1.1264309 1.1559662 1.2270158 1.2623760 1.3076003 1.3289441 1.3454689 1.4621539 1.4878859 1.4959110 1.5032396 1.5203422 1.5343777 1.6054889 1.6069086 1.6218342 1.6463180 1.6833434 1.7307298 1.7439738 1.8456717 1.8613686 1.8807501 1.9144461 1.9551711 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3778.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 1971.411 Mflops Seclr4(Backtransform (CPU)) : 0.010 1132.749 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.39593 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142113 -6.5142012 -6.5141931 -6.5141810 -6.5119892 -6.5119871 -6.5116592 -6.5116524 -6.5045392 -6.5045388 -6.5045368 -6.5045057 -5.7618599 -5.7618585 -3.3047945 -3.3047914 -3.2771244 -3.2771236 -3.2564292 -3.2564287 -1.5120078 -1.5115982 -1.5104860 -1.5104432 -1.5078079 -1.5071310 -1.5045761 -1.5044965 -1.5041312 -1.5041196 -1.5024192 -1.5022004 -1.5019056 -1.5017552 -1.4999587 -1.4997548 -1.4989147 -1.4982478 -1.4969268 -1.4964281 -0.1619674 -0.0390483 0.0273961 0.0456197 0.2298758 0.3253632 0.3360591 0.3417149 0.3488365 0.3924084 0.4335606 0.4620500 0.4669651 0.4892247 0.4918944 0.4930768 0.5210859 0.5478590 0.6462622 0.6584814 0.6782794 0.7064811 0.7109854 0.7707661 0.8231119 0.8685307 0.8815813 0.9723966 1.1267073 1.1563277 1.2273731 1.2627203 1.3069659 1.3292136 1.3450124 1.4618172 1.4873343 1.4962102 1.5027668 1.5205596 1.5345553 1.6056972 1.6071365 1.6221054 1.6459399 1.6828531 1.7301372 1.7436777 1.8451828 1.8613897 1.8802249 1.9140162 1.9560951 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 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) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3400.684 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 1971.411 Mflops Seclr4(Backtransform (CPU)) : 0.010 1132.749 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.39648 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142115 -6.5142014 -6.5141933 -6.5141811 -6.5119892 -6.5119871 -6.5116592 -6.5116524 -6.5045392 -6.5045387 -6.5045368 -6.5045058 -5.7618598 -5.7618584 -3.3047958 -3.3047926 -3.2771243 -3.2771235 -3.2564291 -3.2564286 -1.5120089 -1.5115990 -1.5104830 -1.5104419 -1.5078096 -1.5071341 -1.5045785 -1.5044985 -1.5041353 -1.5041230 -1.5024179 -1.5021984 -1.5018964 -1.5017493 -1.4999534 -1.4997503 -1.4989127 -1.4982488 -1.4969252 -1.4964286 -0.1615534 -0.0390955 0.0276716 0.0458275 0.2296889 0.3252164 0.3364636 0.3411439 0.3485043 0.3927081 0.4335801 0.4618822 0.4668190 0.4891690 0.4917312 0.4930163 0.5212180 0.5478290 0.6463157 0.6584573 0.6784217 0.7067006 0.7110467 0.7704254 0.8226840 0.8680620 0.8814090 0.9718087 1.1269888 1.1567140 1.2277312 1.2630705 1.3063321 1.3294851 1.3445642 1.4614835 1.4867820 1.4965214 1.5023101 1.5207877 1.5347390 1.6059250 1.6073676 1.6223896 1.6455621 1.6823764 1.7295654 1.7433826 1.8447071 1.8614135 1.8796996 1.9136364 1.9570816 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 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) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3778.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 1971.411 Mflops Seclr4(Backtransform (CPU)) : 0.020 566.375 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.39703 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142116 -6.5142016 -6.5141935 -6.5141812 -6.5119892 -6.5119871 -6.5116592 -6.5116524 -6.5045391 -6.5045387 -6.5045367 -6.5045059 -5.7618598 -5.7618584 -3.3047971 -3.3047939 -3.2771242 -3.2771234 -3.2564290 -3.2564285 -1.5120099 -1.5115999 -1.5104801 -1.5104406 -1.5078112 -1.5071372 -1.5045808 -1.5045005 -1.5041393 -1.5041262 -1.5024165 -1.5021965 -1.5018872 -1.5017434 -1.4999481 -1.4997458 -1.4989107 -1.4982499 -1.4969236 -1.4964291 -0.1611392 -0.0391448 0.0279467 0.0460346 0.2295052 0.3250694 0.3368682 0.3405734 0.3481726 0.3930081 0.4336002 0.4617133 0.4666728 0.4891137 0.4915672 0.4929559 0.5213499 0.5477990 0.6463692 0.6584334 0.6785659 0.7069212 0.7111083 0.7700862 0.8222563 0.8675930 0.8812385 0.9712220 1.1272717 1.1571011 1.2280901 1.2634210 1.3056990 1.3297572 1.3441149 1.4611481 1.4862289 1.4968330 1.5018491 1.5210175 1.5349278 1.6061536 1.6076014 1.6226734 1.6451842 1.6819010 1.7289946 1.7430878 1.8442324 1.8614304 1.8791739 1.9132571 1.9580771 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3778.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1889.269 Mflops Seclr4(Backtransform (CPU)) : 0.010 1132.749 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.39758 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142118 -6.5142018 -6.5141936 -6.5141813 -6.5119892 -6.5119871 -6.5116591 -6.5116523 -6.5045391 -6.5045386 -6.5045366 -6.5045060 -5.7618597 -5.7618583 -3.3047983 -3.3047952 -3.2771241 -3.2771233 -3.2564289 -3.2564284 -1.5120110 -1.5116008 -1.5104771 -1.5104393 -1.5078129 -1.5071402 -1.5045831 -1.5045025 -1.5041434 -1.5041295 -1.5024152 -1.5021947 -1.5018780 -1.5017374 -1.4999428 -1.4997414 -1.4989088 -1.4982509 -1.4969219 -1.4964296 -0.1607247 -0.0391962 0.0282214 0.0462410 0.2293246 0.3249224 0.3372730 0.3400032 0.3478412 0.3933082 0.4336208 0.4615434 0.4665266 0.4890589 0.4914023 0.4928957 0.5214815 0.5477688 0.6464226 0.6584096 0.6787120 0.7071429 0.7111702 0.7697486 0.8218288 0.8671239 0.8810699 0.9706365 1.1275559 1.1574890 1.2284497 1.2637718 1.3050665 1.3300299 1.3436647 1.4608111 1.4856751 1.4971449 1.5013838 1.5212490 1.5351216 1.6063829 1.6078379 1.6229568 1.6448065 1.6814268 1.7284250 1.7427932 1.8437588 1.8614405 1.8786479 1.9128786 1.9590812 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3778.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1889.269 Mflops Seclr4(Backtransform (CPU)) : 0.010 1132.749 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.39813 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142119 -6.5142019 -6.5141938 -6.5141814 -6.5119892 -6.5119871 -6.5116591 -6.5116523 -6.5045390 -6.5045386 -6.5045365 -6.5045061 -5.7618596 -5.7618582 -3.3047996 -3.3047965 -3.2771240 -3.2771232 -3.2564288 -3.2564283 -1.5120120 -1.5116017 -1.5104741 -1.5104380 -1.5078145 -1.5071433 -1.5045854 -1.5045045 -1.5041474 -1.5041328 -1.5024138 -1.5021930 -1.5018689 -1.5017314 -1.4999376 -1.4997369 -1.4989068 -1.4982520 -1.4969203 -1.4964301 -0.1603100 -0.0392498 0.0284956 0.0464466 0.2291471 0.3247753 0.3376780 0.3394334 0.3475104 0.3936086 0.4336419 0.4613724 0.4663804 0.4890046 0.4912367 0.4928357 0.5216129 0.5477385 0.6464759 0.6583860 0.6788601 0.7073657 0.7112324 0.7694126 0.8214014 0.8666545 0.8809031 0.9700522 1.1278415 1.1578777 1.2288099 1.2641230 1.3044347 1.3303031 1.3432136 1.4604725 1.4851207 1.4974571 1.5009144 1.5214820 1.5353201 1.6066129 1.6080769 1.6232397 1.6444289 1.6809539 1.7278565 1.7424989 1.8432863 1.8614442 1.8781216 1.9125007 1.9600936 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 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) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3778.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1889.269 Mflops Seclr4(Backtransform (CPU)) : 0.010 1132.749 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.39868 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142121 -6.5142021 -6.5141940 -6.5141815 -6.5119892 -6.5119870 -6.5116591 -6.5116523 -6.5045390 -6.5045385 -6.5045364 -6.5045061 -5.7618595 -5.7618582 -3.3048009 -3.3047977 -3.2771239 -3.2771231 -3.2564287 -3.2564282 -1.5120131 -1.5116027 -1.5104712 -1.5104366 -1.5078162 -1.5071463 -1.5045877 -1.5045065 -1.5041514 -1.5041361 -1.5024125 -1.5021914 -1.5018598 -1.5017253 -1.4999323 -1.4997325 -1.4989049 -1.4982530 -1.4969187 -1.4964307 -0.1598950 -0.0393057 0.0287694 0.0466516 0.2289729 0.3246281 0.3380830 0.3388641 0.3471800 0.3939091 0.4336635 0.4612002 0.4662342 0.4889507 0.4910702 0.4927758 0.5217439 0.5477081 0.6465291 0.6583625 0.6790100 0.7075896 0.7112948 0.7690781 0.8209742 0.8661850 0.8807382 0.9694692 1.1281285 1.1582672 1.2291708 1.2644746 1.3038036 1.3305770 1.3427615 1.4601324 1.4845658 1.4977696 1.5004411 1.5217166 1.5355232 1.6068435 1.6083185 1.6235221 1.6440514 1.6804823 1.7272892 1.7422048 1.8428149 1.8614418 1.8775950 1.9121234 1.9611141 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3778.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 1971.411 Mflops Seclr4(Backtransform (CPU)) : 0.020 566.375 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.39923 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142122 -6.5142023 -6.5141941 -6.5141817 -6.5119892 -6.5119870 -6.5116590 -6.5116523 -6.5045389 -6.5045385 -6.5045364 -6.5045062 -5.7618595 -5.7618581 -3.3048021 -3.3047990 -3.2771237 -3.2771230 -3.2564286 -3.2564281 -1.5120141 -1.5116037 -1.5104682 -1.5104353 -1.5078178 -1.5071493 -1.5045899 -1.5045084 -1.5041554 -1.5041394 -1.5024111 -1.5021898 -1.5018508 -1.5017192 -1.4999271 -1.4997281 -1.4989029 -1.4982541 -1.4969171 -1.4964312 -0.1594798 -0.0393636 0.0290428 0.0468557 0.2288018 0.3244808 0.3382951 0.3384883 0.3468501 0.3942099 0.4336855 0.4610270 0.4660880 0.4888973 0.4909029 0.4927162 0.5218748 0.5476775 0.6465822 0.6583392 0.6791619 0.7078145 0.7113576 0.7687452 0.8205473 0.8657152 0.8805752 0.9688874 1.1284167 1.1586575 1.2295323 1.2648265 1.3031732 1.3308514 1.3423086 1.4597908 1.4840103 1.4980824 1.4999642 1.5219527 1.5357309 1.6070746 1.6085626 1.6238041 1.6436740 1.6800121 1.7267230 1.7419110 1.8423447 1.8614336 1.8770682 1.9117469 1.9621422 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3778.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 1971.411 Mflops Seclr4(Backtransform (CPU)) : 0.010 1132.749 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.39978 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142123 -6.5142025 -6.5141943 -6.5141818 -6.5119892 -6.5119870 -6.5116590 -6.5116522 -6.5045389 -6.5045384 -6.5045363 -6.5045063 -5.7618594 -5.7618580 -3.3048034 -3.3048003 -3.2771236 -3.2771228 -3.2564285 -3.2564280 -1.5120151 -1.5116047 -1.5104653 -1.5104339 -1.5078194 -1.5071523 -1.5045922 -1.5045103 -1.5041593 -1.5041426 -1.5024098 -1.5021883 -1.5018417 -1.5017130 -1.4999219 -1.4997237 -1.4989009 -1.4982551 -1.4969154 -1.4964317 -0.1590644 -0.0394238 0.0293157 0.0470591 0.2286339 0.3243335 0.3377266 0.3388936 0.3465207 0.3945108 0.4337081 0.4608527 0.4659418 0.4888444 0.4907348 0.4926567 0.5220053 0.5476468 0.6466352 0.6583160 0.6793157 0.7080404 0.7114206 0.7684138 0.8201206 0.8652453 0.8804141 0.9683069 1.1287064 1.1590487 1.2298945 1.2651786 1.3025434 1.3311264 1.3418548 1.4594477 1.4834543 1.4983956 1.4994837 1.5221903 1.5359429 1.6073062 1.6088090 1.6240854 1.6432967 1.6795433 1.7261581 1.7416174 1.8418756 1.8614198 1.8765412 1.9113711 1.9631779 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3778.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1889.269 Mflops Seclr4(Backtransform (CPU)) : 0.010 1132.749 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.40033 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142125 -6.5142026 -6.5141945 -6.5141819 -6.5119892 -6.5119870 -6.5116590 -6.5116522 -6.5045388 -6.5045384 -6.5045362 -6.5045064 -5.7618593 -5.7618580 -3.3048046 -3.3048015 -3.2771235 -3.2771227 -3.2564284 -3.2564279 -1.5120161 -1.5116057 -1.5104624 -1.5104324 -1.5078209 -1.5071553 -1.5045944 -1.5045122 -1.5041633 -1.5041459 -1.5024084 -1.5021869 -1.5018328 -1.5017069 -1.4999167 -1.4997193 -1.4988990 -1.4982562 -1.4969138 -1.4964322 -0.1586487 -0.0394862 0.0295881 0.0472618 0.2284692 0.3241860 0.3371585 0.3392991 0.3461919 0.3948120 0.4337311 0.4606773 0.4657956 0.4887919 0.4905660 0.4925974 0.5221355 0.5476161 0.6466881 0.6582929 0.6794713 0.7082674 0.7114840 0.7680840 0.8196941 0.8647753 0.8802548 0.9677276 1.1289973 1.1594406 1.2302572 1.2655311 1.3019143 1.3314020 1.3414001 1.4591032 1.4828979 1.4987091 1.4989999 1.5224293 1.5361591 1.6075382 1.6090578 1.6243662 1.6429195 1.6790758 1.7255943 1.7413241 1.8414078 1.8614006 1.8760140 1.9109960 1.9642207 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3778.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 1971.411 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.40088 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142126 -6.5142028 -6.5141946 -6.5141820 -6.5119892 -6.5119870 -6.5116589 -6.5116522 -6.5045388 -6.5045383 -6.5045361 -6.5045065 -5.7618592 -5.7618579 -3.3048058 -3.3048027 -3.2771234 -3.2771226 -3.2564283 -3.2564278 -1.5120172 -1.5116068 -1.5104595 -1.5104310 -1.5078225 -1.5071583 -1.5045966 -1.5045141 -1.5041672 -1.5041491 -1.5024071 -1.5021855 -1.5018238 -1.5017007 -1.4999116 -1.4997150 -1.4988970 -1.4982572 -1.4969122 -1.4964328 -0.1582327 -0.0395508 0.0298601 0.0474637 0.2283077 0.3240386 0.3365909 0.3397047 0.3458636 0.3951133 0.4337547 0.4605007 0.4656494 0.4887399 0.4903963 0.4925384 0.5222655 0.5475851 0.6467409 0.6582700 0.6796288 0.7084954 0.7115476 0.7677558 0.8192679 0.8643051 0.8800975 0.9671496 1.1292896 1.1598333 1.2306205 1.2658838 1.3012859 1.3316782 1.3409447 1.4587573 1.4823412 1.4985129 1.4990229 1.5226698 1.5363795 1.6077706 1.6093089 1.6246464 1.6425424 1.6786099 1.7250317 1.7410310 1.8409412 1.8613764 1.8754866 1.9106216 1.9652705 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2833.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4250.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1889.269 Mflops Seclr4(Backtransform (CPU)) : 0.010 1132.749 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.40143 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142128 -6.5142030 -6.5141948 -6.5141821 -6.5119892 -6.5119870 -6.5116589 -6.5116521 -6.5045387 -6.5045383 -6.5045360 -6.5045066 -5.7618592 -5.7618578 -3.3048071 -3.3048040 -3.2771233 -3.2771225 -3.2564282 -3.2564277 -1.5120182 -1.5116079 -1.5104566 -1.5104295 -1.5078240 -1.5071613 -1.5045989 -1.5045160 -1.5041712 -1.5041524 -1.5024058 -1.5021842 -1.5018149 -1.5016944 -1.4999064 -1.4997106 -1.4988950 -1.4982583 -1.4969105 -1.4964333 -0.1578166 -0.0396176 0.0301317 0.0476648 0.2281494 0.3238911 0.3360237 0.3401104 0.3455359 0.3954148 0.4337787 0.4603231 0.4655033 0.4886883 0.4902259 0.4924795 0.5223951 0.5475541 0.6467936 0.6582472 0.6797882 0.7087244 0.7116115 0.7674290 0.8188420 0.8638348 0.8799421 0.9665729 1.1295832 1.1602269 1.2309843 1.2662368 1.3006581 1.3319550 1.3404885 1.4584100 1.4817842 1.4980228 1.4993370 1.5229116 1.5366039 1.6080032 1.6095622 1.6249259 1.6421655 1.6781454 1.7244704 1.7407382 1.8404758 1.8613474 1.8749591 1.9102479 1.9663269 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 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) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3778.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 1971.411 Mflops Seclr4(Backtransform (CPU)) : 0.020 566.375 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.40198 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142129 -6.5142032 -6.5141950 -6.5141822 -6.5119892 -6.5119870 -6.5116589 -6.5116521 -6.5045387 -6.5045382 -6.5045360 -6.5045067 -5.7618591 -5.7618578 -3.3048083 -3.3048052 -3.2771232 -3.2771224 -3.2564281 -3.2564276 -1.5120192 -1.5116091 -1.5104537 -1.5104280 -1.5078256 -1.5071642 -1.5046010 -1.5045179 -1.5041751 -1.5041556 -1.5024045 -1.5021830 -1.5018061 -1.5016882 -1.4999013 -1.4997063 -1.4988931 -1.4982594 -1.4969089 -1.4964338 -0.1574002 -0.0396866 0.0304027 0.0478651 0.2279943 0.3237436 0.3354570 0.3405162 0.3452088 0.3957165 0.4338031 0.4601444 0.4653572 0.4886372 0.4900547 0.4924208 0.5225245 0.5475229 0.6468462 0.6582245 0.6799494 0.7089544 0.7116757 0.7671039 0.8184164 0.8633643 0.8797886 0.9659974 1.1298782 1.1606212 1.2313487 1.2665900 1.3000311 1.3322324 1.3400316 1.4580614 1.4812268 1.4975298 1.4996514 1.5231548 1.5368322 1.6082361 1.6098177 1.6252047 1.6417886 1.6776825 1.7239103 1.7404456 1.8400117 1.8613139 1.8744315 1.9098749 1.9673897 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2833.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4250.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1889.269 Mflops Seclr4(Backtransform (CPU)) : 0.010 1132.749 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.40253 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142130 -6.5142033 -6.5141951 -6.5141823 -6.5119892 -6.5119870 -6.5116589 -6.5116521 -6.5045386 -6.5045382 -6.5045359 -6.5045068 -5.7618590 -5.7618577 -3.3048095 -3.3048064 -3.2771231 -3.2771223 -3.2564280 -3.2564275 -1.5120202 -1.5116102 -1.5104508 -1.5104265 -1.5078271 -1.5071672 -1.5046032 -1.5045197 -1.5041790 -1.5041588 -1.5024031 -1.5021818 -1.5017972 -1.5016819 -1.4998962 -1.4997020 -1.4988911 -1.4982604 -1.4969073 -1.4964344 -0.1569836 -0.0397577 0.0306733 0.0480647 0.2278424 0.3235960 0.3348908 0.3409221 0.3448822 0.3960184 0.4338281 0.4599645 0.4652111 0.4885866 0.4898827 0.4923623 0.5226535 0.5474917 0.6468987 0.6582020 0.6801124 0.7091854 0.7117403 0.7667802 0.8179910 0.8628937 0.8796371 0.9654232 1.1301744 1.1610163 1.2317135 1.2669434 1.2994047 1.3325103 1.3395740 1.4577115 1.4806693 1.4970341 1.4999661 1.5233993 1.5370643 1.6084690 1.6100753 1.6254828 1.6414120 1.6772211 1.7233515 1.7401532 1.8395489 1.8612759 1.8739038 1.9095026 1.9684587 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3778.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 1971.411 Mflops Seclr4(Backtransform (CPU)) : 0.010 1132.749 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.40308 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142132 -6.5142035 -6.5141953 -6.5141824 -6.5119892 -6.5119870 -6.5116588 -6.5116521 -6.5045385 -6.5045381 -6.5045358 -6.5045069 -5.7618589 -5.7618576 -3.3048107 -3.3048076 -3.2771229 -3.2771222 -3.2564279 -3.2564274 -1.5120212 -1.5116114 -1.5104479 -1.5104250 -1.5078286 -1.5071701 -1.5046054 -1.5045216 -1.5041828 -1.5041620 -1.5024018 -1.5021807 -1.5017884 -1.5016756 -1.4998912 -1.4996978 -1.4988891 -1.4982615 -1.4969057 -1.4964349 -0.1565667 -0.0398312 0.0309434 0.0482634 0.2276937 0.3234485 0.3343250 0.3413282 0.3445563 0.3963204 0.4338535 0.4597835 0.4650652 0.4885364 0.4897100 0.4923040 0.5227823 0.5474602 0.6469512 0.6581796 0.6802773 0.7094173 0.7118051 0.7664581 0.8175660 0.8624229 0.8794875 0.9648503 1.1304720 1.1614122 1.2320788 1.2672970 1.2987790 1.3327889 1.3391157 1.4573604 1.4801116 1.4965357 1.5002811 1.5236450 1.5373001 1.6087021 1.6103350 1.6257601 1.6410354 1.6767614 1.7227939 1.7398610 1.8390874 1.8612339 1.8733761 1.9091311 1.9695337 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3778.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 1971.411 Mflops Seclr4(Backtransform (CPU)) : 0.010 1132.749 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.40363 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142133 -6.5142037 -6.5141955 -6.5141825 -6.5119893 -6.5119870 -6.5116588 -6.5116520 -6.5045385 -6.5045381 -6.5045357 -6.5045069 -5.7618589 -5.7618576 -3.3048119 -3.3048089 -3.2771228 -3.2771221 -3.2564278 -3.2564273 -1.5120222 -1.5116126 -1.5104451 -1.5104234 -1.5078301 -1.5071730 -1.5046075 -1.5045234 -1.5041867 -1.5041652 -1.5024005 -1.5021796 -1.5017797 -1.5016693 -1.4998861 -1.4996935 -1.4988872 -1.4982625 -1.4969040 -1.4964354 -0.1561497 -0.0399068 0.0312129 0.0484613 0.2275483 0.3233009 0.3337597 0.3417344 0.3442310 0.3966226 0.4338793 0.4596015 0.4649192 0.4884867 0.4895364 0.4922459 0.5229107 0.5474287 0.6470035 0.6581572 0.6804440 0.7096502 0.7118702 0.7661376 0.8171414 0.8619521 0.8793398 0.9642787 1.1307709 1.1618088 1.2324446 1.2676509 1.2981540 1.3330680 1.3386568 1.4570080 1.4795538 1.4960348 1.5005964 1.5238921 1.5375395 1.6089352 1.6105967 1.6260366 1.6406590 1.6763034 1.7222376 1.7395690 1.8386272 1.8611880 1.8728484 1.9087604 1.9706144 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2833.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4250.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1889.269 Mflops Seclr4(Backtransform (CPU)) : 0.010 1132.749 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.40419 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142135 -6.5142038 -6.5141956 -6.5141826 -6.5119893 -6.5119870 -6.5116588 -6.5116520 -6.5045384 -6.5045380 -6.5045356 -6.5045070 -5.7618588 -5.7618575 -3.3048131 -3.3048101 -3.2771227 -3.2771220 -3.2564277 -3.2564272 -1.5120231 -1.5116139 -1.5104423 -1.5104218 -1.5078316 -1.5071759 -1.5046097 -1.5045252 -1.5041906 -1.5041684 -1.5023992 -1.5021786 -1.5017710 -1.5016630 -1.4998811 -1.4996893 -1.4988852 -1.4982636 -1.4969024 -1.4964360 -0.1557324 -0.0399846 0.0314820 0.0486584 0.2274061 0.3231534 0.3331949 0.3421406 0.3439063 0.3969250 0.4339056 0.4594183 0.4647734 0.4884374 0.4893621 0.4921880 0.5230388 0.5473970 0.6470557 0.6581350 0.6806124 0.7098840 0.7119356 0.7658186 0.8167170 0.8614812 0.8791941 0.9637083 1.1310710 1.1622063 1.2328107 1.2680048 1.2975296 1.3333477 1.3381973 1.4566545 1.4789960 1.4955315 1.5009121 1.5241403 1.5377823 1.6091683 1.6108603 1.6263121 1.6402828 1.6758470 1.7216826 1.7392772 1.8381684 1.8611383 1.8723207 1.9083904 1.9717006 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 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) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2833.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4250.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1889.269 Mflops Seclr4(Backtransform (CPU)) : 0.010 1132.749 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.40474 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142136 -6.5142040 -6.5141958 -6.5141827 -6.5119893 -6.5119870 -6.5116587 -6.5116520 -6.5045384 -6.5045380 -6.5045355 -6.5045071 -5.7618587 -5.7618575 -3.3048143 -3.3048113 -3.2771226 -3.2771219 -3.2564276 -3.2564271 -1.5120241 -1.5116152 -1.5104394 -1.5104202 -1.5078330 -1.5071788 -1.5046118 -1.5045270 -1.5041944 -1.5041716 -1.5023979 -1.5021777 -1.5017623 -1.5016566 -1.4998761 -1.4996851 -1.4988833 -1.4982647 -1.4969008 -1.4964365 -0.1553149 -0.0400647 0.0317506 0.0488547 0.2272671 0.3230059 0.3326307 0.3425470 0.3435824 0.3972275 0.4339324 0.4592339 0.4646276 0.4883886 0.4891871 0.4921302 0.5231666 0.5473653 0.6471078 0.6581129 0.6807827 0.7101187 0.7120013 0.7655011 0.8162931 0.8610102 0.8790504 0.9631392 1.1313725 1.1626045 1.2331773 1.2683590 1.2969060 1.3336280 1.3377372 1.4562998 1.4784381 1.4950259 1.5012280 1.5243897 1.5380287 1.6094013 1.6111259 1.6265868 1.6399067 1.6753925 1.7211289 1.7389856 1.8377109 1.8610852 1.8717931 1.9080211 1.9727922 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2833.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4250.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.190 2386.445 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.40529 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142137 -6.5142042 -6.5141959 -6.5141828 -6.5119893 -6.5119870 -6.5116587 -6.5116519 -6.5045383 -6.5045379 -6.5045355 -6.5045072 -5.7618587 -5.7618574 -3.3048155 -3.3048125 -3.2771225 -3.2771218 -3.2564275 -3.2564270 -1.5120251 -1.5116165 -1.5104366 -1.5104186 -1.5078345 -1.5071816 -1.5046139 -1.5045287 -1.5041982 -1.5041748 -1.5023966 -1.5021767 -1.5017537 -1.5016503 -1.4998711 -1.4996809 -1.4988813 -1.4982657 -1.4968992 -1.4964370 -0.1548972 -0.0401470 0.0320186 0.0490502 0.2271314 0.3228584 0.3320669 0.3429534 0.3432591 0.3975302 0.4339596 0.4590485 0.4644819 0.4883403 0.4890112 0.4920727 0.5232940 0.5473333 0.6471598 0.6580909 0.6809548 0.7103543 0.7120674 0.7651851 0.8158695 0.8605391 0.8789087 0.9625715 1.1316753 1.1630035 1.2335442 1.2687132 1.2962830 1.3339089 1.3372766 1.4559439 1.4778802 1.4945183 1.5015442 1.5246403 1.5382783 1.6096341 1.6113933 1.6268604 1.6395308 1.6749398 1.7205766 1.7386942 1.8372549 1.8610287 1.8712655 1.9076527 1.9738888 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2667.203 Mflops Seclr4(Backtransform (CPU)) : 0.010 1132.749 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.40584 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142139 -6.5142043 -6.5141961 -6.5141829 -6.5119893 -6.5119870 -6.5116587 -6.5116519 -6.5045383 -6.5045379 -6.5045354 -6.5045073 -5.7618586 -5.7618573 -3.3048167 -3.3048136 -3.2771224 -3.2771216 -3.2564274 -3.2564269 -1.5120260 -1.5116178 -1.5104338 -1.5104170 -1.5078359 -1.5071845 -1.5046160 -1.5045305 -1.5042020 -1.5041780 -1.5023952 -1.5021759 -1.5017451 -1.5016439 -1.4998661 -1.4996767 -1.4988793 -1.4982668 -1.4968975 -1.4964376 -0.1544793 -0.0402315 0.0322862 0.0492448 0.2269990 0.3227110 0.3315037 0.3429365 0.3433600 0.3978330 0.4339873 0.4588619 0.4643362 0.4882924 0.4888347 0.4920154 0.5234211 0.5473013 0.6472117 0.6580690 0.6811286 0.7105907 0.7121337 0.7648707 0.8154463 0.8600679 0.8787690 0.9620050 1.1319794 1.1634033 1.2339115 1.2690676 1.2956607 1.3341903 1.3368154 1.4555869 1.4773224 1.4940085 1.5018608 1.5248921 1.5385312 1.6098667 1.6116626 1.6271331 1.6391550 1.6744890 1.7200256 1.7384030 1.8368003 1.8609692 1.8707380 1.9072850 1.9749903 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2833.903 Mflops Seclr4(Backtransform (CPU)) : 0.010 1132.749 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.40639 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142140 -6.5142045 -6.5141962 -6.5141830 -6.5119893 -6.5119870 -6.5116586 -6.5116519 -6.5045382 -6.5045378 -6.5045353 -6.5045074 -5.7618585 -5.7618573 -3.3048178 -3.3048148 -3.2771223 -3.2771215 -3.2564273 -3.2564268 -1.5120270 -1.5116191 -1.5104310 -1.5104153 -1.5078373 -1.5071873 -1.5046180 -1.5045322 -1.5042058 -1.5041811 -1.5023939 -1.5021751 -1.5017366 -1.5016375 -1.4998612 -1.4996726 -1.4988774 -1.4982679 -1.4968959 -1.4964381 -0.1540612 -0.0403182 0.0325531 0.0494385 0.2268698 0.3225636 0.3309410 0.3426146 0.3437666 0.3981360 0.4340154 0.4586742 0.4641907 0.4882449 0.4886573 0.4919583 0.5235479 0.5472691 0.6472635 0.6580472 0.6813041 0.7108281 0.7122003 0.7645577 0.8150236 0.8595966 0.8786312 0.9614398 1.1322847 1.1638039 1.2342791 1.2694221 1.2950391 1.3344724 1.3363538 1.4552289 1.4767647 1.4934969 1.5021776 1.5251449 1.5387873 1.6100990 1.6119336 1.6274046 1.6387795 1.6740402 1.7194760 1.7381120 1.8363471 1.8609067 1.8702106 1.9069180 1.9760965 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3778.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1889.269 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.40694 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142141 -6.5142046 -6.5141964 -6.5141831 -6.5119893 -6.5119870 -6.5116586 -6.5116519 -6.5045382 -6.5045378 -6.5045352 -6.5045075 -5.7618584 -5.7618572 -3.3048190 -3.3048160 -3.2771222 -3.2771214 -3.2564272 -3.2564267 -1.5120279 -1.5116205 -1.5104283 -1.5104137 -1.5078387 -1.5071901 -1.5046201 -1.5045339 -1.5042095 -1.5041843 -1.5023926 -1.5021743 -1.5017281 -1.5016312 -1.4998562 -1.4996684 -1.4988754 -1.4982689 -1.4968943 -1.4964387 -0.1536429 -0.0404072 0.0328196 0.0496314 0.2267438 0.3224163 0.3303788 0.3422934 0.3441734 0.3984391 0.4340439 0.4584854 0.4640453 0.4881980 0.4884792 0.4919014 0.5236743 0.5472368 0.6473152 0.6580255 0.6814815 0.7110663 0.7122673 0.7642463 0.8146013 0.8591253 0.8784955 0.9608760 1.1325914 1.1642052 1.2346470 1.2697766 1.2944182 1.3347550 1.3358917 1.4548698 1.4762072 1.4929834 1.5024947 1.5253988 1.5390465 1.6103310 1.6122063 1.6276749 1.6384041 1.6735933 1.7189278 1.7378212 1.8358954 1.8608415 1.8696834 1.9065519 1.9772073 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3778.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1889.269 Mflops Seclr4(Backtransform (CPU)) : 0.010 1132.749 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.40749 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142143 -6.5142048 -6.5141966 -6.5141832 -6.5119893 -6.5119870 -6.5116586 -6.5116518 -6.5045381 -6.5045378 -6.5045351 -6.5045076 -5.7618584 -5.7618571 -3.3048202 -3.3048172 -3.2771221 -3.2771213 -3.2564271 -3.2564266 -1.5120289 -1.5116219 -1.5104255 -1.5104120 -1.5078401 -1.5071930 -1.5046221 -1.5045356 -1.5042133 -1.5041874 -1.5023913 -1.5021736 -1.5017196 -1.5016248 -1.4998513 -1.4996643 -1.4988734 -1.4982700 -1.4968927 -1.4964392 -0.1532244 -0.0404984 0.0330855 0.0498235 0.2266212 0.3222691 0.3298172 0.3419730 0.3445802 0.3987424 0.4340729 0.4582954 0.4639000 0.4881514 0.4883004 0.4918447 0.5238004 0.5472044 0.6473668 0.6580039 0.6816605 0.7113053 0.7123345 0.7639365 0.8141794 0.8586540 0.8783618 0.9603134 1.1328993 1.1646073 1.2350151 1.2701312 1.2937980 1.3350382 1.3354292 1.4545097 1.4756499 1.4924681 1.5028121 1.5256538 1.5393087 1.6105625 1.6124807 1.6279440 1.6380289 1.6731486 1.7183810 1.7375305 1.8354452 1.8607736 1.8691563 1.9061866 1.9783224 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 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) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4250.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1889.269 Mflops Seclr4(Backtransform (CPU)) : 0.010 1132.749 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.40804 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142144 -6.5142050 -6.5141967 -6.5141833 -6.5119893 -6.5119870 -6.5116586 -6.5116518 -6.5045381 -6.5045377 -6.5045350 -6.5045076 -5.7618583 -5.7618571 -3.3048213 -3.3048183 -3.2771220 -3.2771212 -3.2564270 -3.2564265 -1.5120298 -1.5116233 -1.5104228 -1.5104103 -1.5078414 -1.5071958 -1.5046242 -1.5045373 -1.5042170 -1.5041905 -1.5023900 -1.5021729 -1.5017112 -1.5016184 -1.4998464 -1.4996602 -1.4988715 -1.4982710 -1.4968911 -1.4964398 -0.1528057 -0.0405919 0.0333508 0.0500146 0.2265018 0.3221219 0.3292561 0.3416533 0.3449871 0.3990458 0.4341023 0.4581043 0.4637548 0.4881053 0.4881208 0.4917881 0.5239261 0.5471719 0.6474183 0.6579824 0.6818413 0.7115451 0.7124021 0.7636281 0.8137580 0.8581826 0.8782301 0.9597522 1.1332085 1.1650101 1.2353834 1.2704859 1.2931785 1.3349663 1.3353220 1.4541486 1.4750928 1.4919513 1.5031298 1.5259098 1.5395739 1.6107937 1.6127568 1.6282118 1.6376539 1.6727060 1.7178356 1.7372400 1.8349965 1.8607034 1.8686295 1.9058220 1.9794416 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3778.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 1971.411 Mflops Seclr4(Backtransform (CPU)) : 0.010 1132.749 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.40859 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142145 -6.5142051 -6.5141969 -6.5141833 -6.5119893 -6.5119870 -6.5116585 -6.5116518 -6.5045380 -6.5045377 -6.5045349 -6.5045077 -5.7618582 -5.7618570 -3.3048225 -3.3048195 -3.2771218 -3.2771211 -3.2564269 -3.2564264 -1.5120307 -1.5116248 -1.5104200 -1.5104086 -1.5078428 -1.5071985 -1.5046262 -1.5045390 -1.5042207 -1.5041936 -1.5023887 -1.5021722 -1.5017028 -1.5016120 -1.4998416 -1.4996562 -1.4988695 -1.4982721 -1.4968894 -1.4964403 -0.1523868 -0.0406875 0.0336156 0.0502049 0.2263856 0.3219749 0.3286956 0.3413345 0.3453940 0.3993493 0.4341321 0.4579120 0.4636097 0.4879405 0.4880597 0.4917318 0.5240514 0.5471392 0.6474697 0.6579610 0.6820238 0.7117858 0.7124699 0.7633212 0.8133370 0.8577111 0.8781004 0.9591923 1.1335190 1.1654137 1.2357520 1.2708406 1.2925597 1.3345031 1.3356064 1.4537865 1.4745360 1.4914328 1.5034477 1.5261668 1.5398420 1.6110242 1.6130344 1.6284782 1.6372791 1.6722657 1.7172916 1.7369496 1.8345493 1.8606309 1.8681028 1.9054583 1.9805649 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3778.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1889.269 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.40914 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142147 -6.5142053 -6.5141970 -6.5141834 -6.5119893 -6.5119870 -6.5116585 -6.5116517 -6.5045380 -6.5045376 -6.5045349 -6.5045078 -5.7618582 -5.7618570 -3.3048236 -3.3048206 -3.2771217 -3.2771210 -3.2564268 -3.2564263 -1.5120316 -1.5116262 -1.5104173 -1.5104068 -1.5078441 -1.5072013 -1.5046282 -1.5045406 -1.5042244 -1.5041967 -1.5023874 -1.5021716 -1.5016944 -1.5016057 -1.4998367 -1.4996521 -1.4988675 -1.4982732 -1.4968878 -1.4964409 -0.1519677 -0.0407855 0.0338799 0.0503943 0.2262728 0.3218280 0.3281357 0.3410164 0.3458011 0.3996530 0.4341624 0.4577186 0.4634648 0.4877594 0.4880144 0.4916757 0.5241764 0.5471064 0.6475210 0.6579397 0.6822080 0.7120272 0.7125381 0.7630159 0.8129166 0.8572397 0.8779728 0.9586337 1.1338307 1.1658180 1.2361207 1.2711952 1.2919416 1.3340396 1.3358913 1.4534234 1.4739796 1.4909130 1.5037660 1.5264247 1.5401129 1.6112542 1.6133136 1.6287431 1.6369046 1.6718278 1.7167491 1.7366594 1.8341037 1.8605563 1.8675764 1.9050954 1.9816921 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3778.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1889.269 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.40969 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142148 -6.5142054 -6.5141972 -6.5141835 -6.5119893 -6.5119870 -6.5116585 -6.5116517 -6.5045379 -6.5045376 -6.5045348 -6.5045079 -5.7618581 -5.7618569 -3.3048248 -3.3048218 -3.2771216 -3.2771209 -3.2564268 -3.2564262 -1.5120325 -1.5116277 -1.5104146 -1.5104051 -1.5078455 -1.5072041 -1.5046301 -1.5045423 -1.5042281 -1.5041998 -1.5023861 -1.5021711 -1.5016861 -1.5015993 -1.4998319 -1.4996481 -1.4988656 -1.4982742 -1.4968862 -1.4964414 -0.1515484 -0.0408856 0.0341435 0.0505828 0.2261632 0.3216811 0.3275764 0.3406991 0.3462082 0.3999568 0.4341931 0.4575241 0.4633200 0.4875775 0.4879697 0.4916198 0.5243011 0.5470734 0.6475721 0.6579184 0.6823938 0.7122694 0.7126066 0.7627120 0.8124967 0.8567682 0.8778472 0.9580765 1.1341437 1.1662231 1.2364896 1.2715499 1.2913242 1.3335757 1.3361769 1.4530594 1.4734235 1.4903917 1.5040845 1.5266837 1.5403866 1.6114836 1.6135943 1.6290065 1.6365302 1.6713922 1.7162081 1.7363694 1.8336597 1.8604797 1.8670503 1.9047333 1.9828229 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3778.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 1971.411 Mflops Seclr4(Backtransform (CPU)) : 0.010 1132.749 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.41024 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142149 -6.5142056 -6.5141973 -6.5141836 -6.5119893 -6.5119870 -6.5116584 -6.5116517 -6.5045379 -6.5045375 -6.5045347 -6.5045080 -5.7618580 -5.7618568 -3.3048259 -3.3048229 -3.2771215 -3.2771208 -3.2564267 -3.2564261 -1.5120334 -1.5116292 -1.5104119 -1.5104033 -1.5078468 -1.5072068 -1.5046321 -1.5045439 -1.5042318 -1.5042029 -1.5023849 -1.5021705 -1.5016779 -1.5015929 -1.4998271 -1.4996441 -1.4988636 -1.4982753 -1.4968846 -1.4964420 -0.1511290 -0.0409880 0.0344066 0.0507703 0.2260569 0.3215345 0.3270176 0.3403826 0.3466154 0.4002607 0.4342242 0.4573284 0.4631753 0.4873950 0.4879254 0.4915641 0.5244254 0.5470404 0.6476232 0.6578972 0.6825814 0.7125123 0.7126754 0.7624096 0.8120773 0.8562967 0.8777237 0.9575206 1.1344580 1.1666290 1.2368586 1.2719045 1.2907075 1.3331117 1.3364630 1.4526946 1.4728679 1.4898692 1.5044033 1.5269435 1.5406630 1.6117122 1.6138764 1.6292683 1.6361561 1.6709591 1.7156685 1.7360794 1.8332172 1.8604013 1.8665245 1.9043720 1.9839573 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 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) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3778.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1889.269 Mflops Seclr4(Backtransform (CPU)) : 0.010 1132.749 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.41079 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142151 -6.5142057 -6.5141975 -6.5141837 -6.5119893 -6.5119870 -6.5116584 -6.5116516 -6.5045378 -6.5045375 -6.5045346 -6.5045081 -5.7618580 -5.7618568 -3.3048270 -3.3048241 -3.2771214 -3.2771207 -3.2564266 -3.2564261 -1.5120343 -1.5116307 -1.5104093 -1.5104016 -1.5078481 -1.5072095 -1.5046341 -1.5045455 -1.5042355 -1.5042060 -1.5023836 -1.5021700 -1.5016697 -1.5015866 -1.4998223 -1.4996401 -1.4988616 -1.4982764 -1.4968830 -1.4964425 -0.1507094 -0.0410927 0.0346690 0.0509570 0.2259539 0.3213879 0.3264595 0.3400670 0.3470226 0.4005647 0.4342557 0.4571316 0.4630308 0.4872117 0.4878815 0.4915087 0.5245493 0.5470072 0.6476741 0.6578761 0.6827706 0.7127445 0.7127559 0.7621087 0.8116585 0.8558252 0.8776023 0.9569660 1.1347735 1.1670356 1.2372276 1.2722591 1.2900915 1.3326474 1.3367497 1.4523288 1.4723127 1.4893455 1.5047224 1.5272042 1.5409420 1.6119401 1.6141600 1.6295283 1.6357822 1.6705287 1.7151305 1.7357896 1.8327764 1.8603211 1.8659990 1.9040116 1.9850950 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3400.684 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 1971.411 Mflops Seclr4(Backtransform (CPU)) : 0.010 1132.749 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.41134 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142152 -6.5142059 -6.5141976 -6.5141838 -6.5119893 -6.5119870 -6.5116584 -6.5116516 -6.5045378 -6.5045374 -6.5045345 -6.5045082 -5.7618579 -5.7618567 -3.3048281 -3.3048252 -3.2771213 -3.2771206 -3.2564265 -3.2564260 -1.5120352 -1.5116323 -1.5104066 -1.5103998 -1.5078493 -1.5072122 -1.5046360 -1.5045471 -1.5042391 -1.5042091 -1.5023823 -1.5021696 -1.5016615 -1.5015802 -1.4998176 -1.4996362 -1.4988597 -1.4982775 -1.4968814 -1.4964431 -0.1502896 -0.0411996 0.0349309 0.0511427 0.2258542 0.3212415 0.3259019 0.3397523 0.3474299 0.4008688 0.4342876 0.4569337 0.4628865 0.4870276 0.4878380 0.4914534 0.5246728 0.5469738 0.6477249 0.6578551 0.6829615 0.7128139 0.7130003 0.7618094 0.8112403 0.8553537 0.8774829 0.9564128 1.1350903 1.1674429 1.2375968 1.2726136 1.2894762 1.3321829 1.3370370 1.4519622 1.4717581 1.4888206 1.5050417 1.5274658 1.5412237 1.6121672 1.6144450 1.6297865 1.6354086 1.6701009 1.7145940 1.7354999 1.8323373 1.8602395 1.8654739 1.9036520 1.9862361 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3778.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 1971.411 Mflops Seclr4(Backtransform (CPU)) : 0.010 1132.749 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.41189 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142153 -6.5142060 -6.5141978 -6.5141839 -6.5119893 -6.5119869 -6.5116583 -6.5116516 -6.5045377 -6.5045374 -6.5045344 -6.5045083 -5.7618578 -5.7618567 -3.3048292 -3.3048263 -3.2771212 -3.2771205 -3.2564264 -3.2564259 -1.5120361 -1.5116338 -1.5104040 -1.5103980 -1.5078506 -1.5072149 -1.5046379 -1.5045486 -1.5042427 -1.5042121 -1.5023810 -1.5021691 -1.5016533 -1.5015739 -1.4998129 -1.4996322 -1.4988577 -1.4982785 -1.4968797 -1.4964436 -0.1498696 -0.0413087 0.0351921 0.0513276 0.2257578 0.3210953 0.3253450 0.3394384 0.3478372 0.4011731 0.4343200 0.4567345 0.4627423 0.4868429 0.4877950 0.4913983 0.5247960 0.5469404 0.6477756 0.6578341 0.6831541 0.7128836 0.7132453 0.7615114 0.8108226 0.8548823 0.8773656 0.9558610 1.1354083 1.1678510 1.2379659 1.2729680 1.2888616 1.3317183 1.3373248 1.4515948 1.4712040 1.4882947 1.5053613 1.5277283 1.5415079 1.6123934 1.6147314 1.6300427 1.6350353 1.6696760 1.7140591 1.7352104 1.8318998 1.8601564 1.8649491 1.9032932 1.9873802 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3778.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 1971.411 Mflops Seclr4(Backtransform (CPU)) : 0.010 1132.749 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.41244 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142154 -6.5142062 -6.5141979 -6.5141840 -6.5119893 -6.5119869 -6.5116583 -6.5116516 -6.5045377 -6.5045373 -6.5045344 -6.5045083 -5.7618578 -5.7618566 -3.3048303 -3.3048274 -3.2771211 -3.2771204 -3.2564263 -3.2564258 -1.5120369 -1.5116354 -1.5104013 -1.5103962 -1.5078518 -1.5072176 -1.5046398 -1.5045502 -1.5042463 -1.5042152 -1.5023797 -1.5021687 -1.5016453 -1.5015675 -1.4998081 -1.4996283 -1.4988557 -1.4982796 -1.4968781 -1.4964442 -0.1494494 -0.0414201 0.0354528 0.0515114 0.2256647 0.3209493 0.3247887 0.3391254 0.3482446 0.4014774 0.4343527 0.4565343 0.4625982 0.4866574 0.4877525 0.4913435 0.5249188 0.5469068 0.6478262 0.6578132 0.6833483 0.7129537 0.7134910 0.7612150 0.8104056 0.8544108 0.8772504 0.9553105 1.1357276 1.1682598 1.2383350 1.2733222 1.2882477 1.3312536 1.3376133 1.4512265 1.4706504 1.4877678 1.5056812 1.5279916 1.5417946 1.6126186 1.6150190 1.6302968 1.6346622 1.6692540 1.7135257 1.7349209 1.8314640 1.8600720 1.8644247 1.9029353 1.9885274 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3713.949 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 1937.712 Mflops Seclr4(Backtransform (CPU)) : 0.010 1119.804 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.41300 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142150 -6.5142063 -6.5141977 -6.5141841 -6.5119884 -6.5119862 -6.5116570 -6.5116490 -6.5045369 -6.5045361 -6.5045258 -6.5044987 -5.7618576 -5.7618564 -3.3048314 -3.3048285 -3.2771202 -3.2771200 -3.2564262 -3.2564245 -1.5120322 -1.5116223 -1.5103858 -1.5103813 -1.5078465 -1.5072092 -1.5046369 -1.5045417 -1.5042498 -1.5042161 -1.5023768 -1.5021683 -1.5016372 -1.5015088 -1.4998033 -1.4996166 -1.4988080 -1.4982581 -1.4966967 -1.4964020 -0.1490291 -0.0415337 0.0357130 0.0516943 0.2255749 0.3208035 0.3242330 0.3388134 0.3486526 0.4017837 0.4343865 0.4563397 0.4624567 0.4864763 0.4877104 0.4912888 0.5250422 0.5468749 0.6478806 0.6577953 0.6835451 0.7130268 0.7137376 0.7609223 0.8099896 0.8539396 0.8771393 0.9547650 1.1360483 1.1686728 1.2387043 1.2736794 1.2876383 1.3307889 1.3379024 1.4508606 1.4700984 1.4872423 1.5060400 1.5282679 1.5421029 1.6128473 1.6153437 1.6305521 1.6342894 1.6688440 1.7131501 1.7346416 1.8311195 1.8600255 1.8639260 1.9025782 1.9896792 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 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) 98 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2785.462 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4178.192 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1856.974 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.41355 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142151 -6.5142065 -6.5141978 -6.5141842 -6.5119884 -6.5119862 -6.5116570 -6.5116490 -6.5045369 -6.5045361 -6.5045257 -6.5044988 -5.7618576 -5.7618563 -3.3048325 -3.3048296 -3.2771201 -3.2771199 -3.2564261 -3.2564244 -1.5120331 -1.5116240 -1.5103839 -1.5103787 -1.5078477 -1.5072118 -1.5046388 -1.5045431 -1.5042534 -1.5042191 -1.5023755 -1.5021680 -1.5016292 -1.5015025 -1.4997986 -1.4996127 -1.4988061 -1.4982591 -1.4966952 -1.4964026 -0.1486086 -0.0416495 0.0359724 0.0518763 0.2254884 0.3206578 0.3236780 0.3385022 0.3490601 0.4020883 0.4344200 0.4561371 0.4623130 0.4862893 0.4876687 0.4912344 0.5251642 0.5468410 0.6479309 0.6577745 0.6837425 0.7130975 0.7139846 0.7606288 0.8095739 0.8534682 0.8770283 0.9542172 1.1363700 1.1690831 1.2390732 1.2740334 1.2870258 1.3303241 1.3381920 1.4504907 1.4695461 1.4867136 1.5063605 1.5285328 1.5423943 1.6130704 1.6156341 1.6308018 1.6339169 1.6684281 1.7126203 1.7343522 1.8306867 1.8599390 1.8634023 1.9022221 1.9908319 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3713.949 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 1937.712 Mflops Seclr4(Backtransform (CPU)) : 0.010 1119.804 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.41410 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142153 -6.5142066 -6.5141980 -6.5141843 -6.5119884 -6.5119862 -6.5116570 -6.5116489 -6.5045368 -6.5045360 -6.5045256 -6.5044989 -5.7618575 -5.7618563 -3.3048336 -3.3048307 -3.2771200 -3.2771198 -3.2564260 -3.2564243 -1.5120339 -1.5116258 -1.5103820 -1.5103761 -1.5078489 -1.5072144 -1.5046406 -1.5045446 -1.5042569 -1.5042221 -1.5023743 -1.5021677 -1.5016212 -1.5014963 -1.4997940 -1.4996088 -1.4988042 -1.4982602 -1.4966937 -1.4964032 -0.1481880 -0.0417676 0.0362312 0.0520573 0.2254052 0.3205124 0.3231236 0.3381920 0.3494676 0.4023929 0.4344540 0.4559333 0.4621695 0.4861016 0.4876274 0.4911802 0.5252858 0.5468070 0.6479811 0.6577538 0.6839416 0.7131685 0.7142322 0.7603368 0.8091588 0.8529969 0.8769194 0.9536708 1.1366930 1.1694941 1.2394420 1.2743872 1.2864140 1.3298593 1.3384822 1.4501201 1.4689946 1.4861842 1.5066813 1.5287986 1.5426882 1.6132924 1.6159257 1.6310491 1.6335446 1.6680156 1.7120920 1.7340629 1.8302556 1.8598514 1.8628791 1.9018667 1.9919872 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 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) 98 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3713.949 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 1937.712 Mflops Seclr4(Backtransform (CPU)) : 0.010 1119.804 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.41465 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142154 -6.5142068 -6.5141981 -6.5141843 -6.5119884 -6.5119862 -6.5116570 -6.5116489 -6.5045368 -6.5045360 -6.5045256 -6.5044990 -5.7618574 -5.7618562 -3.3048347 -3.3048318 -3.2771199 -3.2771197 -3.2564259 -3.2564242 -1.5120347 -1.5116275 -1.5103801 -1.5103736 -1.5078500 -1.5072170 -1.5046424 -1.5045461 -1.5042604 -1.5042251 -1.5023730 -1.5021674 -1.5016133 -1.5014900 -1.4997893 -1.4996049 -1.4988023 -1.4982612 -1.4966923 -1.4964038 -0.1477672 -0.0418880 0.0364893 0.0522373 0.2253252 0.3203672 0.3225698 0.3378826 0.3498752 0.4026977 0.4344883 0.4557285 0.4620262 0.4859132 0.4875866 0.4911262 0.5254071 0.5467729 0.6480313 0.6577331 0.6841422 0.7132398 0.7144804 0.7600462 0.8087444 0.8525256 0.8768127 0.9531258 1.1370173 1.1699058 1.2398107 1.2747408 1.2858029 1.3293946 1.3387729 1.4497488 1.4684439 1.4856540 1.5070023 1.5290650 1.5429843 1.6135133 1.6162184 1.6312938 1.6331727 1.6676066 1.7115655 1.7337737 1.8298263 1.8597631 1.8623564 1.9015123 1.9931450 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 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) 98 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3713.949 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 1937.712 Mflops Seclr4(Backtransform (CPU)) : 0.010 1119.804 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.41520 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142155 -6.5142069 -6.5141983 -6.5141844 -6.5119884 -6.5119862 -6.5116569 -6.5116489 -6.5045367 -6.5045360 -6.5045255 -6.5044991 -5.7618574 -5.7618562 -3.3048358 -3.3048329 -3.2771198 -3.2771196 -3.2564258 -3.2564241 -1.5120356 -1.5116293 -1.5103782 -1.5103710 -1.5078512 -1.5072196 -1.5046442 -1.5045475 -1.5042639 -1.5042281 -1.5023717 -1.5021672 -1.5016054 -1.5014838 -1.4997847 -1.4996010 -1.4988004 -1.4982623 -1.4966908 -1.4964044 -0.1473463 -0.0420106 0.0367467 0.0524163 0.2252486 0.3202222 0.3220168 0.3375743 0.3502828 0.4030025 0.4345230 0.4555224 0.4618831 0.4857240 0.4875462 0.4910724 0.5255279 0.5467386 0.6480813 0.6577125 0.6843444 0.7133115 0.7147291 0.7597572 0.8083308 0.8520544 0.8767081 0.9525821 1.1373427 1.1703183 1.2401792 1.2750941 1.2851925 1.3289299 1.3390643 1.4493767 1.4678939 1.4851232 1.5073236 1.5293322 1.5432827 1.6137328 1.6165123 1.6315358 1.6328011 1.6672012 1.7110406 1.7334846 1.8293988 1.8596739 1.8618342 1.9011588 1.9943053 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3713.949 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2785.462 Mflops Seclr4(Backtransform (CPU)) : 0.010 1119.804 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.41575 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142156 -6.5142071 -6.5141984 -6.5141845 -6.5119884 -6.5119862 -6.5116569 -6.5116489 -6.5045367 -6.5045359 -6.5045254 -6.5044992 -5.7618573 -5.7618561 -3.3048368 -3.3048340 -3.2771197 -3.2771195 -3.2564258 -3.2564240 -1.5120364 -1.5116310 -1.5103762 -1.5103685 -1.5078523 -1.5072222 -1.5046460 -1.5045489 -1.5042674 -1.5042311 -1.5023704 -1.5021669 -1.5015976 -1.5014776 -1.4997802 -1.4995972 -1.4987985 -1.4982633 -1.4966893 -1.4964050 -0.1469252 -0.0421354 0.0370035 0.0525944 0.2251753 0.3200775 0.3214644 0.3372669 0.3506904 0.4033074 0.4345582 0.4553152 0.4617402 0.4855341 0.4875062 0.4910188 0.5256484 0.5467042 0.6481312 0.6576920 0.6845482 0.7133835 0.7149784 0.7594695 0.8079179 0.8515833 0.8766056 0.9520398 1.1376694 1.1707314 1.2405474 1.2754472 1.2845829 1.3284653 1.3393562 1.4490040 1.4673448 1.4845918 1.5076452 1.5296000 1.5435833 1.6139511 1.6168073 1.6317748 1.6324298 1.6667995 1.7105174 1.7331955 1.8289731 1.8595841 1.8613125 1.9008061 1.9954678 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6743.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2809.613 Mflops Seclr4(Backtransform (CPU)) : 0.010 1126.267 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.41630 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142157 -6.5142072 -6.5142051 -6.5141849 -6.5119901 -6.5119884 -6.5116569 -6.5116489 -6.5045366 -6.5045361 -6.5045258 -6.5044993 -5.7618572 -5.7618561 -3.3048379 -3.3048351 -3.2771196 -3.2771194 -3.2564257 -3.2564239 -1.5120371 -1.5117278 -1.5104383 -1.5103660 -1.5078534 -1.5072301 -1.5046517 -1.5045503 -1.5042957 -1.5042340 -1.5024009 -1.5021667 -1.5016267 -1.5014714 -1.4997772 -1.4995934 -1.4987966 -1.4982644 -1.4967071 -1.4964056 -0.1465040 -0.0422625 0.0372597 0.0527714 0.2251053 0.3199330 0.3209126 0.3369604 0.3510978 0.4036123 0.4345929 0.4551069 0.4615975 0.4853436 0.4874666 0.4909653 0.5257685 0.5466685 0.6481808 0.6576715 0.6847535 0.7134551 0.7152227 0.7591833 0.8075047 0.8511122 0.8765053 0.9514899 1.1379973 1.1711351 1.2409153 1.2757942 1.2839738 1.3280010 1.3396487 1.4486294 1.4667837 1.4840598 1.5079670 1.5298639 1.5438862 1.6141249 1.6171033 1.6320108 1.6320574 1.6664019 1.7099341 1.7328640 1.8285432 1.8594932 1.8607914 1.9004543 1.9966320 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5619.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2809.613 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 0.41685 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142159 -6.5142074 -6.5142052 -6.5141850 -6.5119901 -6.5119884 -6.5116568 -6.5116488 -6.5045366 -6.5045360 -6.5045257 -6.5044994 -5.7618572 -5.7618560 -3.3048390 -3.3048361 -3.2771195 -3.2771193 -3.2564256 -3.2564238 -1.5120379 -1.5117302 -1.5104361 -1.5103635 -1.5078545 -1.5072327 -1.5046535 -1.5045517 -1.5042992 -1.5042370 -1.5023997 -1.5021665 -1.5016189 -1.5014653 -1.4997727 -1.4995896 -1.4987947 -1.4982654 -1.4967057 -1.4964062 -0.1460827 -0.0423918 0.0375151 0.0529474 0.2250386 0.3197888 0.3203616 0.3366551 0.3515054 0.4039174 0.4346288 0.4548974 0.4614551 0.4851522 0.4874275 0.4909121 0.5258882 0.5466338 0.6482305 0.6576510 0.6849604 0.7135277 0.7154730 0.7588986 0.8070933 0.8506412 0.8764071 0.9509504 1.1383264 1.1715497 1.2412829 1.2761467 1.2833656 1.3275368 1.3399417 1.4482554 1.4662363 1.4835274 1.5082890 1.5301330 1.5441911 1.6143401 1.6174004 1.6316868 1.6322435 1.6660083 1.7094149 1.7325751 1.8281213 1.8594024 1.8602709 1.9001035 1.9977989 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5619.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2809.613 Mflops Seclr4(Backtransform (CPU)) : 0.010 1126.267 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.41740 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142160 -6.5142075 -6.5142053 -6.5141851 -6.5119901 -6.5119884 -6.5116568 -6.5116488 -6.5045365 -6.5045360 -6.5045256 -6.5044995 -5.7618571 -5.7618559 -3.3048400 -3.3048372 -3.2771194 -3.2771192 -3.2564255 -3.2564238 -1.5120387 -1.5117326 -1.5104338 -1.5103610 -1.5078556 -1.5072352 -1.5046552 -1.5045531 -1.5043027 -1.5042399 -1.5023986 -1.5021663 -1.5016112 -1.5014591 -1.4997682 -1.4995859 -1.4987928 -1.4982665 -1.4967043 -1.4964068 -0.1456612 -0.0425233 0.0377699 0.0531224 0.2249752 0.3196449 0.3198112 0.3363507 0.3519131 0.4042225 0.4346651 0.4546867 0.4613128 0.4849602 0.4873888 0.4908592 0.5260075 0.5465990 0.6482800 0.6576306 0.6851689 0.7136006 0.7157238 0.7586153 0.8066828 0.8501704 0.8763111 0.9504123 1.1386568 1.1719650 1.2416502 1.2764990 1.2827581 1.3270728 1.3402353 1.4478807 1.4656899 1.4829945 1.5086113 1.5304028 1.5444982 1.6145537 1.6176985 1.6313166 1.6324727 1.6656192 1.7088974 1.7322862 1.8277013 1.8593111 1.8597509 1.8997535 1.9989677 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5619.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2809.613 Mflops Seclr4(Backtransform (CPU)) : 0.010 1114.157 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.41795 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142161 -6.5142077 -6.5142055 -6.5141852 -6.5119901 -6.5119884 -6.5116568 -6.5116488 -6.5045365 -6.5045360 -6.5045255 -6.5044995 -5.7618570 -5.7618559 -3.3048411 -3.3048382 -3.2771193 -3.2771191 -3.2564254 -3.2564237 -1.5120395 -1.5117350 -1.5104316 -1.5103585 -1.5078567 -1.5072377 -1.5046569 -1.5045544 -1.5043062 -1.5042429 -1.5023975 -1.5021662 -1.5016034 -1.5014530 -1.4997637 -1.4995821 -1.4987909 -1.4982675 -1.4967028 -1.4964074 -0.1452395 -0.0426571 0.0380239 0.0532964 0.2249151 0.3192616 0.3195013 0.3360474 0.3523208 0.4045277 0.4347017 0.4544749 0.4611708 0.4847675 0.4873505 0.4908065 0.5261264 0.5465641 0.6483294 0.6576102 0.6853789 0.7136739 0.7159750 0.7583334 0.8062731 0.8496996 0.8762173 0.9498755 1.1389883 1.1723810 1.2420170 1.2768509 1.2821513 1.3266092 1.3405295 1.4475053 1.4651444 1.4824613 1.5089338 1.5306731 1.5448074 1.6147658 1.6179976 1.6309467 1.6326983 1.6652346 1.7083818 1.7319973 1.8272832 1.8592196 1.8592316 1.8994044 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5619.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2644.341 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 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142162 -6.5142078 -6.5142056 -6.5141853 -6.5119901 -6.5119884 -6.5116568 -6.5116487 -6.5045364 -6.5045359 -6.5045254 -6.5044996 -5.7618570 -5.7618558 -3.3048421 -3.3048393 -3.2771192 -3.2771191 -3.2564253 -3.2564236 -1.5120402 -1.5117375 -1.5104293 -1.5103561 -1.5078578 -1.5072402 -1.5046586 -1.5045558 -1.5043097 -1.5042458 -1.5023964 -1.5021661 -1.5015958 -1.5014469 -1.4997593 -1.4995784 -1.4987890 -1.4982686 -1.4967014 -1.4964080 -0.1448178 -0.0427931 0.0382773 0.0534694 0.2248583 0.3187127 0.3193580 0.3357451 0.3527285 0.4048330 0.4347388 0.4542619 0.4610289 0.4845740 0.4873127 0.4907540 0.5262449 0.5465290 0.6483787 0.6575899 0.6855904 0.7137475 0.7162267 0.7580530 0.8058642 0.8492289 0.8761256 0.9493402 1.1393211 1.1727977 1.2423834 1.2772024 1.2815452 1.3261458 1.3408243 1.4471294 1.4646000 1.4819278 1.5092566 1.5309440 1.5451185 1.6149762 1.6182976 1.6305772 1.6329199 1.6648547 1.7078680 1.7317085 1.8268671 1.8587129 1.8591279 1.8990563 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5619.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2644.341 Mflops Seclr4(Backtransform (CPU)) : 0.010 1114.157 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.41905 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142163 -6.5142079 -6.5142058 -6.5141853 -6.5119901 -6.5119884 -6.5116567 -6.5116487 -6.5045364 -6.5045359 -6.5045253 -6.5044997 -5.7618569 -5.7618558 -3.3048431 -3.3048403 -3.2771191 -3.2771190 -3.2564253 -3.2564235 -1.5120410 -1.5117399 -1.5104270 -1.5103537 -1.5078588 -1.5072427 -1.5046603 -1.5045571 -1.5043132 -1.5042487 -1.5023953 -1.5021660 -1.5015881 -1.5014409 -1.4997549 -1.4995747 -1.4987871 -1.4982697 -1.4967000 -1.4964086 -0.1443959 -0.0429314 0.0385300 0.0536413 0.2248048 0.3181644 0.3192150 0.3354439 0.3531363 0.4051384 0.4347762 0.4540477 0.4608874 0.4843799 0.4872753 0.4907017 0.5263630 0.5464937 0.6484278 0.6575696 0.6858034 0.7138214 0.7164787 0.7577739 0.8054562 0.8487584 0.8760362 0.9488063 1.1396551 1.1732151 1.2427493 1.2775535 1.2809399 1.3256829 1.3411197 1.4467529 1.4640567 1.4813940 1.5095795 1.5312155 1.5454317 1.6151850 1.6185985 1.6302081 1.6331375 1.6644799 1.7073561 1.7314197 1.8264530 1.8581949 1.8590361 1.8987091 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5619.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2809.613 Mflops Seclr4(Backtransform (CPU)) : 0.010 1114.157 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.41960 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142164 -6.5142081 -6.5142059 -6.5141854 -6.5119901 -6.5119884 -6.5116567 -6.5116487 -6.5045363 -6.5045358 -6.5045253 -6.5044998 -5.7618569 -5.7618557 -3.3048441 -3.3048413 -3.2771190 -3.2771189 -3.2564252 -3.2564234 -1.5120417 -1.5117424 -1.5104248 -1.5103512 -1.5078598 -1.5072452 -1.5046620 -1.5045584 -1.5043166 -1.5042516 -1.5023942 -1.5021659 -1.5015806 -1.5014348 -1.4997504 -1.4995711 -1.4987852 -1.4982707 -1.4966986 -1.4964092 -0.1439739 -0.0430719 0.0387819 0.0538121 0.2247546 0.3176169 0.3190723 0.3351437 0.3535440 0.4054438 0.4348140 0.4538324 0.4607460 0.4841850 0.4872382 0.4906497 0.5264807 0.5464584 0.6484769 0.6575494 0.6860179 0.7138956 0.7167312 0.7574963 0.8050492 0.8482880 0.8759489 0.9482738 1.1399902 1.1736332 1.2431147 1.2779042 1.2803353 1.3252203 1.3414156 1.4463758 1.4635144 1.4808600 1.5099027 1.5314875 1.5457469 1.6153920 1.6189003 1.6298394 1.6333507 1.6641104 1.7068460 1.7311309 1.8260409 1.8576775 1.8589442 1.8983629 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 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) 98 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5619.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2809.613 Mflops Seclr4(Backtransform (CPU)) : 0.010 1114.157 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.42015 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142166 -6.5142082 -6.5142060 -6.5141855 -6.5119901 -6.5119884 -6.5116567 -6.5116487 -6.5045363 -6.5045358 -6.5045252 -6.5044999 -5.7618568 -5.7618557 -3.3048452 -3.3048424 -3.2771190 -3.2771188 -3.2564251 -3.2564233 -1.5120424 -1.5117448 -1.5104225 -1.5103488 -1.5078608 -1.5072477 -1.5046637 -1.5045597 -1.5043201 -1.5042545 -1.5023931 -1.5021658 -1.5015730 -1.5014288 -1.4997461 -1.4995674 -1.4987833 -1.4982718 -1.4966972 -1.4964098 -0.1435518 -0.0432146 0.0390331 0.0539819 0.2247078 0.3170702 0.3189300 0.3348447 0.3539517 0.4057493 0.4348522 0.4536159 0.4606049 0.4839894 0.4872017 0.4905978 0.5265980 0.5464228 0.6485258 0.6575291 0.6862339 0.7139702 0.7169840 0.7572202 0.8046430 0.8478177 0.8758638 0.9477428 1.1403266 1.1740520 1.2434794 1.2782545 1.2797314 1.3247583 1.3417121 1.4459982 1.4629734 1.4803259 1.5102262 1.5317601 1.5460640 1.6155973 1.6192029 1.6294711 1.6335593 1.6637464 1.7063379 1.7308421 1.8256308 1.8571609 1.8588523 1.8980175 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5619.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2809.613 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 0.42070 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142167 -6.5142084 -6.5142062 -6.5141856 -6.5119902 -6.5119884 -6.5116566 -6.5116486 -6.5045362 -6.5045358 -6.5045251 -6.5045000 -5.7618567 -5.7618556 -3.3048462 -3.3048434 -3.2771189 -3.2771187 -3.2564250 -3.2564232 -1.5120431 -1.5117473 -1.5104202 -1.5103465 -1.5078618 -1.5072501 -1.5046653 -1.5045609 -1.5043235 -1.5042573 -1.5023920 -1.5021657 -1.5015655 -1.5014228 -1.4997417 -1.4995638 -1.4987814 -1.4982728 -1.4966958 -1.4964104 -0.1431295 -0.0433595 0.0392836 0.0541507 0.2246642 0.3165242 0.3187881 0.3345467 0.3543594 0.4060548 0.4348907 0.4533983 0.4604641 0.4837931 0.4871655 0.4905462 0.5267149 0.5463872 0.6485746 0.6575089 0.6864514 0.7140451 0.7172371 0.7569454 0.8042378 0.8473475 0.8757809 0.9472131 1.1406641 1.1744715 1.2438435 1.2786043 1.2791283 1.3242967 1.3420092 1.4456200 1.4624335 1.4797916 1.5105498 1.5320331 1.5463830 1.6158006 1.6195064 1.6291032 1.6337629 1.6633882 1.7058318 1.7305533 1.8252228 1.8566450 1.8587605 1.8976731 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6743.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2809.613 Mflops Seclr4(Backtransform (CPU)) : 0.010 1114.157 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.42126 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142168 -6.5142085 -6.5142063 -6.5141857 -6.5119902 -6.5119884 -6.5116566 -6.5116486 -6.5045362 -6.5045357 -6.5045250 -6.5045001 -5.7618567 -5.7618556 -3.3048472 -3.3048444 -3.2771188 -3.2771186 -3.2564249 -3.2564232 -1.5120438 -1.5117498 -1.5104180 -1.5103441 -1.5078628 -1.5072526 -1.5046669 -1.5045622 -1.5043269 -1.5042602 -1.5023909 -1.5021657 -1.5015581 -1.5014169 -1.4997374 -1.4995602 -1.4987795 -1.4982739 -1.4966944 -1.4964110 -0.1427072 -0.0435067 0.0395334 0.0543183 0.2246239 0.3159789 0.3186465 0.3342499 0.3547671 0.4063604 0.4349296 0.4531795 0.4603235 0.4835961 0.4871297 0.4904948 0.5268313 0.5463514 0.6486233 0.6574888 0.6866703 0.7141204 0.7174906 0.7566720 0.8038336 0.8468775 0.8757002 0.9466849 1.1410029 1.1748917 1.2442069 1.2785258 1.2789537 1.3238357 1.3423068 1.4452413 1.4618949 1.4792572 1.5108737 1.5323066 1.5467039 1.6160020 1.6198107 1.6287358 1.6339614 1.6630361 1.7053276 1.7302645 1.8248169 1.8561298 1.8586688 1.8973297 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5619.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2809.613 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 0.42181 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142169 -6.5142086 -6.5142065 -6.5141857 -6.5119902 -6.5119884 -6.5116566 -6.5116486 -6.5045361 -6.5045357 -6.5045249 -6.5045002 -5.7618566 -5.7618555 -3.3048482 -3.3048454 -3.2771187 -3.2771185 -3.2564248 -3.2564231 -1.5120445 -1.5117522 -1.5104157 -1.5103417 -1.5078638 -1.5072550 -1.5046685 -1.5045634 -1.5043303 -1.5042630 -1.5023898 -1.5021657 -1.5015507 -1.5014109 -1.4997331 -1.4995566 -1.4987776 -1.4982750 -1.4966929 -1.4964116 -0.1422847 -0.0436561 0.0397824 0.0544849 0.2245870 0.3154344 0.3185053 0.3339542 0.3551748 0.4066660 0.4349689 0.4529595 0.4601831 0.4833984 0.4870944 0.4904437 0.5269474 0.5463155 0.6486718 0.6574686 0.6868907 0.7141959 0.7177443 0.7564000 0.8034305 0.8464077 0.8756218 0.9461582 1.1413428 1.1753125 1.2445696 1.2779241 1.2793025 1.3233753 1.3426050 1.4448621 1.4613575 1.4787229 1.5111978 1.5325805 1.5470266 1.6162014 1.6201157 1.6283688 1.6341543 1.6626904 1.7048254 1.7299757 1.8244131 1.8556154 1.8585775 1.8969872 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5619.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2809.613 Mflops Seclr4(Backtransform (CPU)) : 0.010 1114.157 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.42236 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142170 -6.5142088 -6.5142066 -6.5141858 -6.5119902 -6.5119884 -6.5116566 -6.5116485 -6.5045361 -6.5045356 -6.5045248 -6.5045003 -5.7618566 -5.7618555 -3.3048492 -3.3048464 -3.2771186 -3.2771184 -3.2564248 -3.2564230 -1.5120452 -1.5117547 -1.5104134 -1.5103394 -1.5078647 -1.5072574 -1.5046701 -1.5045646 -1.5043336 -1.5042659 -1.5023887 -1.5021657 -1.5015433 -1.5014050 -1.4997288 -1.4995530 -1.4987757 -1.4982760 -1.4966915 -1.4964122 -0.1418622 -0.0438077 0.0400306 0.0546503 0.2245533 0.3148906 0.3183645 0.3336597 0.3555825 0.4069717 0.4350086 0.4527384 0.4600430 0.4832000 0.4870594 0.4903927 0.5270631 0.5462794 0.6487203 0.6574485 0.6871126 0.7142718 0.7179982 0.7561294 0.8030283 0.8459381 0.8755456 0.9456329 1.1416839 1.1757341 1.2449315 1.2773232 1.2796508 1.3229156 1.3429038 1.4444824 1.4608215 1.4781886 1.5115221 1.5328549 1.5473512 1.6163988 1.6204215 1.6280024 1.6343414 1.6623514 1.7043252 1.7296868 1.8240114 1.8551019 1.8584863 1.8966457 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5619.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2809.613 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 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142171 -6.5142089 -6.5142067 -6.5141859 -6.5119902 -6.5119884 -6.5116565 -6.5116485 -6.5045360 -6.5045356 -6.5045248 -6.5045004 -5.7618565 -5.7618554 -3.3048501 -3.3048474 -3.2771185 -3.2771183 -3.2564247 -3.2564229 -1.5120458 -1.5117572 -1.5104112 -1.5103371 -1.5078657 -1.5072598 -1.5046717 -1.5045658 -1.5043370 -1.5042687 -1.5023876 -1.5021657 -1.5015360 -1.5013991 -1.4997245 -1.4995495 -1.4987738 -1.4982771 -1.4966901 -1.4964129 -0.1414395 -0.0439615 0.0402781 0.0548147 0.2245230 0.3143476 0.3182241 0.3333663 0.3559902 0.4072774 0.4350486 0.4525161 0.4599032 0.4830009 0.4870249 0.4903420 0.5271783 0.5462432 0.6487686 0.6574284 0.6873359 0.7143481 0.7182524 0.7558602 0.8026273 0.8454686 0.8754716 0.9451090 1.1420262 1.1761563 1.2452925 1.2767229 1.2799985 1.3224566 1.3432031 1.4441023 1.4602868 1.4776543 1.5118465 1.5331297 1.5476775 1.6165940 1.6207279 1.6276364 1.6345223 1.6620196 1.7038271 1.7293980 1.8236119 1.8545891 1.8583956 1.8963051 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5619.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2809.613 Mflops Seclr4(Backtransform (CPU)) : 0.010 1114.157 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.42346 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142172 -6.5142090 -6.5142069 -6.5141860 -6.5119902 -6.5119884 -6.5116565 -6.5116485 -6.5045360 -6.5045356 -6.5045247 -6.5045005 -5.7618564 -5.7618554 -3.3048511 -3.3048484 -3.2771184 -3.2771182 -3.2564246 -3.2564228 -1.5120465 -1.5117597 -1.5104089 -1.5103348 -1.5078666 -1.5072622 -1.5046733 -1.5045670 -1.5043403 -1.5042715 -1.5023865 -1.5021657 -1.5015287 -1.5013933 -1.4997203 -1.4995460 -1.4987719 -1.4982782 -1.4966887 -1.4964135 -0.1410168 -0.0441175 0.0405248 0.0549779 0.2244959 0.3138054 0.3180841 0.3330741 0.3563978 0.4075831 0.4350890 0.4522927 0.4597637 0.4828011 0.4869908 0.4902915 0.5272932 0.5462068 0.6488167 0.6574084 0.6875606 0.7144246 0.7185068 0.7555924 0.8022273 0.8449993 0.8753998 0.9445866 1.1423697 1.1765792 1.2456526 1.2761234 1.2803456 1.3219984 1.3435031 1.4437216 1.4597535 1.4771202 1.5121712 1.5334048 1.5480056 1.6167870 1.6210351 1.6272709 1.6346967 1.6616951 1.7033311 1.7291091 1.8232145 1.8540772 1.8583053 1.8959656 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6743.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2809.613 Mflops Seclr4(Backtransform (CPU)) : 0.010 1114.157 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.42401 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142173 -6.5142092 -6.5142070 -6.5141860 -6.5119902 -6.5119884 -6.5116565 -6.5116485 -6.5045359 -6.5045355 -6.5045246 -6.5045006 -5.7618564 -5.7618553 -3.3048521 -3.3048494 -3.2771183 -3.2771181 -3.2564245 -3.2564228 -1.5120471 -1.5117622 -1.5104067 -1.5103325 -1.5078675 -1.5072645 -1.5046748 -1.5045682 -1.5043437 -1.5042743 -1.5023854 -1.5021657 -1.5015215 -1.5013875 -1.4997161 -1.4995425 -1.4987700 -1.4982792 -1.4966873 -1.4964141 -0.1405940 -0.0442757 0.0407707 0.0551401 0.2244722 0.3132640 0.3179445 0.3327831 0.3568054 0.4078889 0.4351297 0.4520680 0.4596244 0.4826006 0.4869571 0.4902413 0.5274076 0.5461703 0.6488648 0.6573883 0.6877867 0.7145016 0.7187613 0.7553259 0.8018285 0.8445302 0.8753303 0.9440657 1.1427144 1.1770027 1.2460117 1.2755247 1.2806921 1.3215410 1.3438035 1.4433406 1.4592216 1.4765862 1.5124961 1.5336803 1.5483354 1.6169778 1.6213429 1.6269059 1.6348642 1.6613785 1.7028372 1.7288201 1.8228194 1.8535661 1.8582154 1.8956269 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11238.451 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5619.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2809.613 Mflops Seclr4(Backtransform (CPU)) : 0.010 1114.157 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.42456 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142175 -6.5142093 -6.5142071 -6.5141861 -6.5119902 -6.5119884 -6.5116564 -6.5116484 -6.5045359 -6.5045355 -6.5045245 -6.5045007 -5.7618563 -5.7618553 -3.3048531 -3.3048503 -3.2771182 -3.2771181 -3.2564244 -3.2564227 -1.5120478 -1.5117647 -1.5104044 -1.5103302 -1.5078684 -1.5072669 -1.5046763 -1.5045693 -1.5043470 -1.5042771 -1.5023843 -1.5021658 -1.5015143 -1.5013817 -1.4997119 -1.4995390 -1.4987681 -1.4982803 -1.4966859 -1.4964147 -0.1401710 -0.0444361 0.0410158 0.0553011 0.2244517 0.3127234 0.3178054 0.3324932 0.3572130 0.4081947 0.4351708 0.4518423 0.4594854 0.4823994 0.4869238 0.4901912 0.5275216 0.5461337 0.6489127 0.6573683 0.6880142 0.7145788 0.7190159 0.7550609 0.8014308 0.8440612 0.8752631 0.9435462 1.1430602 1.1774269 1.2463698 1.2749266 1.2810380 1.3210844 1.3441046 1.4429590 1.4586913 1.4760524 1.5128212 1.5339562 1.5486669 1.6171662 1.6216513 1.6265415 1.6350244 1.6610701 1.7023455 1.7285311 1.8224265 1.8530559 1.8581261 1.8952893 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5619.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2996.920 Mflops Seclr4(Backtransform (CPU)) : 0.010 1114.157 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.42511 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142176 -6.5142094 -6.5142073 -6.5141862 -6.5119902 -6.5119884 -6.5116564 -6.5116484 -6.5045358 -6.5045355 -6.5045244 -6.5045008 -5.7618563 -5.7618552 -3.3048540 -3.3048513 -3.2771181 -3.2771180 -3.2564244 -3.2564226 -1.5120484 -1.5117672 -1.5104021 -1.5103280 -1.5078692 -1.5072692 -1.5046779 -1.5045704 -1.5043502 -1.5042799 -1.5023832 -1.5021658 -1.5015072 -1.5013759 -1.4997077 -1.4995356 -1.4987662 -1.4982814 -1.4966845 -1.4964153 -0.1397480 -0.0445988 0.0412601 0.0554609 0.2244345 0.3121836 0.3176668 0.3322046 0.3576206 0.4085005 0.4352122 0.4516153 0.4593467 0.4821975 0.4868909 0.4901414 0.5276352 0.5460969 0.6489605 0.6573482 0.6882432 0.7146564 0.7192707 0.7547971 0.8010343 0.8435925 0.8751981 0.9430282 1.1434072 1.1778518 1.2467268 1.2743293 1.2813832 1.3206288 1.3444062 1.4425771 1.4581624 1.4755188 1.5131465 1.5342324 1.5490001 1.6173523 1.6219604 1.6261776 1.6351770 1.6607704 1.7018559 1.7282420 1.8220359 1.8525466 1.8580374 1.8949527 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2858.333 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 0.42566 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142186 -6.5142108 -6.5142092 -6.5141962 -6.5119905 -6.5119884 -6.5116588 -6.5116508 -6.5045399 -6.5045364 -6.5045250 -6.5045011 -5.7618563 -5.7618552 -3.3048552 -3.3048535 -3.2771182 -3.2771180 -3.2564243 -3.2564230 -1.5120490 -1.5117943 -1.5104063 -1.5103360 -1.5079292 -1.5073742 -1.5046845 -1.5045901 -1.5044130 -1.5043770 -1.5023929 -1.5021736 -1.5015128 -1.5013762 -1.4997306 -1.4995948 -1.4987657 -1.4982824 -1.4966861 -1.4964175 -0.1393250 -0.0447645 0.0415036 0.0556196 0.2244201 0.3116446 0.3175264 0.3319157 0.3580281 0.4088061 0.4352489 0.4513823 0.4592036 0.4819929 0.4868546 0.4900885 0.5277483 0.5460597 0.6490032 0.6573282 0.6884699 0.7147326 0.7195230 0.7545346 0.8006371 0.8431221 0.8751307 0.9425079 1.1437553 1.1782752 1.2470785 1.2737308 1.2817275 1.3201668 1.3447073 1.4421928 1.4576250 1.4749776 1.5134543 1.5345043 1.5493275 1.6175286 1.6222532 1.6258086 1.6353159 1.6603510 1.7013514 1.7279526 1.8216476 1.8520181 1.8579477 1.8946151 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2858.333 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 0.42621 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142187 -6.5142109 -6.5142093 -6.5141963 -6.5119905 -6.5119884 -6.5116588 -6.5116508 -6.5045398 -6.5045364 -6.5045250 -6.5045012 -5.7618562 -5.7618552 -3.3048561 -3.3048545 -3.2771181 -3.2771179 -3.2564243 -3.2564229 -1.5120496 -1.5117968 -1.5104041 -1.5103339 -1.5079302 -1.5073767 -1.5046859 -1.5045913 -1.5044160 -1.5043803 -1.5023919 -1.5021737 -1.5015058 -1.5013705 -1.4997265 -1.4995915 -1.4987638 -1.4982835 -1.4966847 -1.4964181 -0.1389018 -0.0449315 0.0417463 0.0557771 0.2244095 0.3111064 0.3173887 0.3316295 0.3584355 0.4091120 0.4352910 0.4511531 0.4590655 0.4817896 0.4868225 0.4900391 0.5278611 0.5460226 0.6490507 0.6573082 0.6887016 0.7148109 0.7197778 0.7542736 0.8002431 0.8426538 0.8750703 0.9419929 1.1441046 1.1787014 1.2474330 1.2731350 1.2820712 1.3197133 1.3450100 1.4418101 1.4570993 1.4744446 1.5137799 1.5347810 1.5496639 1.6177096 1.6225634 1.6254459 1.6354511 1.6600706 1.7008663 1.7276634 1.8212616 1.8515108 1.8578603 1.8942805 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2858.333 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 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142188 -6.5142111 -6.5142094 -6.5141964 -6.5119905 -6.5119884 -6.5116588 -6.5116508 -6.5045398 -6.5045364 -6.5045249 -6.5045013 -5.7618561 -5.7618551 -3.3048570 -3.3048555 -3.2771180 -3.2771178 -3.2564242 -3.2564228 -1.5120502 -1.5117992 -1.5104018 -1.5103317 -1.5079312 -1.5073792 -1.5046874 -1.5045924 -1.5044189 -1.5043836 -1.5023908 -1.5021739 -1.5014988 -1.5013648 -1.4997225 -1.4995883 -1.4987619 -1.4982846 -1.4966833 -1.4964188 -0.1384786 -0.0451007 0.0419882 0.0559335 0.2244022 0.3105690 0.3172515 0.3313446 0.3588429 0.4094179 0.4353335 0.4509227 0.4589277 0.4815856 0.4867908 0.4899900 0.5279735 0.5459854 0.6490981 0.6572882 0.6889346 0.7148895 0.7200326 0.7540140 0.7998505 0.8421858 0.8750120 0.9414793 1.1444551 1.1791282 1.2477863 1.2725399 1.2824142 1.3192609 1.3453134 1.4414269 1.4565752 1.4739119 1.5141055 1.5350580 1.5500019 1.6178880 1.6228740 1.6250837 1.6355772 1.6598002 1.7003836 1.7273741 1.8208780 1.8510045 1.8577736 1.8939468 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2858.333 Mflops Seclr4(Backtransform (CPU)) : 0.010 1127.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.42731 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142189 -6.5142112 -6.5142096 -6.5141965 -6.5119905 -6.5119884 -6.5116588 -6.5116508 -6.5045397 -6.5045363 -6.5045248 -6.5045014 -5.7618561 -5.7618551 -3.3048580 -3.3048564 -3.2771180 -3.2771178 -3.2564241 -3.2564227 -1.5120508 -1.5118017 -1.5103996 -1.5103296 -1.5079321 -1.5073817 -1.5046888 -1.5045935 -1.5044219 -1.5043869 -1.5023897 -1.5021740 -1.5014918 -1.5013592 -1.4997184 -1.4995850 -1.4987601 -1.4982856 -1.4966819 -1.4964194 -0.1380553 -0.0452721 0.0422292 0.0560887 0.2243982 0.3100325 0.3171148 0.3310610 0.3592503 0.4097238 0.4353764 0.4506911 0.4587902 0.4813809 0.4867595 0.4899411 0.5280854 0.5459480 0.6491454 0.6572682 0.6891690 0.7149684 0.7202874 0.7537556 0.7994591 0.8417179 0.8749561 0.9409672 1.1448068 1.1795557 1.2481381 1.2719456 1.2827564 1.3188097 1.3456173 1.4410434 1.4560527 1.4733797 1.5144314 1.5353351 1.5503416 1.6180637 1.6231852 1.6247222 1.6356939 1.6595401 1.6999032 1.7270848 1.8204967 1.8504992 1.8576878 1.8936142 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2858.333 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 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142191 -6.5142113 -6.5142097 -6.5141965 -6.5119905 -6.5119884 -6.5116587 -6.5116508 -6.5045397 -6.5045363 -6.5045247 -6.5045015 -5.7618560 -5.7618550 -3.3048589 -3.3048573 -3.2771179 -3.2771177 -3.2564240 -3.2564227 -1.5120514 -1.5118041 -1.5103974 -1.5103275 -1.5079331 -1.5073842 -1.5046903 -1.5045946 -1.5044248 -1.5043901 -1.5023887 -1.5021742 -1.5014849 -1.5013536 -1.4997144 -1.4995818 -1.4987582 -1.4982867 -1.4966805 -1.4964200 -0.1376319 -0.0454457 0.0424695 0.0562428 0.2243974 0.3094968 0.3169787 0.3307786 0.3596576 0.4100297 0.4354196 0.4504583 0.4586530 0.4811756 0.4867285 0.4898925 0.5281969 0.5459105 0.6491925 0.6572482 0.6894048 0.7150477 0.7205421 0.7534986 0.7990691 0.8412504 0.8749025 0.9404567 1.1451596 1.1799839 1.2484885 1.2713520 1.2830977 1.3183598 1.3459217 1.4406596 1.4555320 1.4728478 1.5147575 1.5356125 1.5506827 1.6182367 1.6234968 1.6243613 1.6358007 1.6592909 1.6994251 1.7267953 1.8201178 1.8499949 1.8576027 1.8932826 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4900.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3048.889 Mflops Seclr4(Backtransform (CPU)) : 0.010 1127.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.42841 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142192 -6.5142114 -6.5142098 -6.5141966 -6.5119906 -6.5119884 -6.5116587 -6.5116507 -6.5045397 -6.5045363 -6.5045246 -6.5045016 -5.7618560 -5.7618550 -3.3048598 -3.3048583 -3.2771178 -3.2771176 -3.2564240 -3.2564226 -1.5120519 -1.5118066 -1.5103952 -1.5103254 -1.5079340 -1.5073867 -1.5046917 -1.5045957 -1.5044277 -1.5043934 -1.5023876 -1.5021743 -1.5014781 -1.5013480 -1.4997104 -1.4995786 -1.4987563 -1.4982878 -1.4966791 -1.4964207 -0.1372085 -0.0456214 0.0427088 0.0563956 0.2243999 0.3089620 0.3168430 0.3304976 0.3600649 0.4103356 0.4354631 0.4502244 0.4585160 0.4809695 0.4866980 0.4898440 0.5283080 0.5458728 0.6492395 0.6572282 0.6896418 0.7151273 0.7207967 0.7532430 0.7986805 0.8407831 0.8748511 0.9399476 1.1455135 1.1804127 1.2488374 1.2707591 1.2834383 1.3179111 1.3462267 1.4402753 1.4550130 1.4723165 1.5150837 1.5358900 1.5510254 1.6184070 1.6238089 1.6240011 1.6358970 1.6590531 1.6989493 1.7265058 1.8197414 1.8494916 1.8575186 1.8929520 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4900.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2858.333 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 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142193 -6.5142116 -6.5142099 -6.5141967 -6.5119906 -6.5119884 -6.5116587 -6.5116507 -6.5045396 -6.5045362 -6.5045245 -6.5045016 -5.7618559 -5.7618549 -3.3048607 -3.3048592 -3.2771177 -3.2771175 -3.2564239 -3.2564225 -1.5120524 -1.5118090 -1.5103930 -1.5103234 -1.5079350 -1.5073891 -1.5046930 -1.5045967 -1.5044306 -1.5043966 -1.5023866 -1.5021745 -1.5014712 -1.5013425 -1.4997064 -1.4995754 -1.4987545 -1.4982889 -1.4966777 -1.4964213 -0.1367851 -0.0457993 0.0429473 0.0565473 0.2244057 0.3084280 0.3167079 0.3302178 0.3604721 0.4106415 0.4355070 0.4499894 0.4583794 0.4807628 0.4866679 0.4897958 0.5284187 0.5458350 0.6492864 0.6572083 0.6898802 0.7152073 0.7210511 0.7529886 0.7982934 0.8403160 0.8748021 0.9394400 1.1458686 1.1808421 1.2491847 1.2701670 1.2837779 1.3174640 1.3465323 1.4398908 1.4544959 1.4717856 1.5154100 1.5361677 1.5513696 1.6185743 1.6236415 1.6241214 1.6359825 1.6588270 1.6984760 1.7262162 1.8193675 1.8489894 1.8574354 1.8926224 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2858.333 Mflops Seclr4(Backtransform (CPU)) : 0.010 1127.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.42952 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142194 -6.5142117 -6.5142101 -6.5141968 -6.5119906 -6.5119884 -6.5116587 -6.5116507 -6.5045396 -6.5045362 -6.5045245 -6.5045017 -5.7618559 -5.7618549 -3.3048616 -3.3048601 -3.2771176 -3.2771174 -3.2564238 -3.2564225 -1.5120530 -1.5118115 -1.5103908 -1.5103213 -1.5079359 -1.5073916 -1.5046944 -1.5045978 -1.5044334 -1.5043998 -1.5023855 -1.5021747 -1.5014645 -1.5013370 -1.4997024 -1.4995723 -1.4987526 -1.4982899 -1.4966764 -1.4964220 -0.1363615 -0.0459794 0.0431849 0.0566977 0.2244147 0.3078949 0.3165734 0.3299394 0.3608792 0.4109475 0.4355513 0.4497532 0.4582431 0.4805553 0.4866381 0.4897479 0.5285290 0.5457971 0.6493332 0.6571883 0.6901199 0.7152876 0.7213054 0.7527356 0.7979078 0.8398492 0.8747553 0.9389340 1.1462249 1.1812722 1.2495303 1.2695756 1.2841166 1.3170182 1.3468385 1.4395059 1.4539806 1.4712553 1.5157365 1.5364455 1.5517153 1.6187388 1.6232826 1.6244343 1.6360568 1.6586131 1.6980052 1.7259264 1.8189960 1.8484883 1.8573531 1.8922939 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2858.333 Mflops Seclr4(Backtransform (CPU)) : 0.010 1127.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.43007 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142195 -6.5142118 -6.5142102 -6.5141969 -6.5119906 -6.5119884 -6.5116587 -6.5116507 -6.5045396 -6.5045361 -6.5045244 -6.5045018 -5.7618558 -5.7618548 -3.3048625 -3.3048610 -3.2771175 -3.2771173 -3.2564237 -3.2564224 -1.5120535 -1.5118140 -1.5103886 -1.5103193 -1.5079368 -1.5073940 -1.5046958 -1.5045988 -1.5044363 -1.5044030 -1.5023845 -1.5021749 -1.5014578 -1.5013315 -1.4996985 -1.4995692 -1.4987507 -1.4982910 -1.4966750 -1.4964226 -0.1359380 -0.0461616 0.0434217 0.0568469 0.2244270 0.3073626 0.3164394 0.3296623 0.3612862 0.4112534 0.4355959 0.4495158 0.4581072 0.4803472 0.4866088 0.4897001 0.5286388 0.5457589 0.6493798 0.6571683 0.6903609 0.7153683 0.7215594 0.7524839 0.7975236 0.8393827 0.8747109 0.9384295 1.1465823 1.1817028 1.2498741 1.2689850 1.2844543 1.3165741 1.3471452 1.4391207 1.4534672 1.4707256 1.5160632 1.5367234 1.5520624 1.6189002 1.6229245 1.6247476 1.6361193 1.6584119 1.6975368 1.7256366 1.8186270 1.8479882 1.8572719 1.8919664 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2858.333 Mflops Seclr4(Backtransform (CPU)) : 0.010 1127.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.43062 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142196 -6.5142119 -6.5142103 -6.5141969 -6.5119906 -6.5119884 -6.5116586 -6.5116506 -6.5045395 -6.5045361 -6.5045243 -6.5045019 -5.7618558 -5.7618548 -3.3048634 -3.3048619 -3.2771174 -3.2771173 -3.2564237 -3.2564223 -1.5120540 -1.5118164 -1.5103864 -1.5103173 -1.5079377 -1.5073964 -1.5046971 -1.5045998 -1.5044391 -1.5044061 -1.5023834 -1.5021752 -1.5014511 -1.5013261 -1.4996946 -1.4995661 -1.4987488 -1.4982921 -1.4966736 -1.4964233 -0.1355144 -0.0463460 0.0436576 0.0569950 0.2244426 0.3068312 0.3163060 0.3293866 0.3616932 0.4115593 0.4356408 0.4492773 0.4579715 0.4801384 0.4865798 0.4896526 0.5287482 0.5457207 0.6494263 0.6571483 0.6906032 0.7154493 0.7218131 0.7522335 0.7971411 0.8389165 0.8746688 0.9379265 1.1469408 1.1821342 1.2502161 1.2683952 1.2847911 1.3161316 1.3474524 1.4387353 1.4529557 1.4701965 1.5163900 1.5370014 1.5524110 1.6190586 1.6225670 1.6250612 1.6361698 1.6582238 1.6970709 1.7253466 1.8182606 1.8474892 1.8571917 1.8916400 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2858.333 Mflops Seclr4(Backtransform (CPU)) : 0.010 1127.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.43117 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142197 -6.5142121 -6.5142104 -6.5141970 -6.5119906 -6.5119884 -6.5116586 -6.5116506 -6.5045395 -6.5045361 -6.5045242 -6.5045020 -5.7618557 -5.7618547 -3.3048643 -3.3048628 -3.2771174 -3.2771172 -3.2564236 -3.2564222 -1.5120544 -1.5118189 -1.5103842 -1.5103153 -1.5079385 -1.5073988 -1.5046984 -1.5046008 -1.5044420 -1.5044093 -1.5023824 -1.5021754 -1.5014445 -1.5013207 -1.4996907 -1.4995630 -1.4987470 -1.4982932 -1.4966722 -1.4964239 -0.1350908 -0.0465326 0.0438925 0.0571417 0.2244614 0.3063007 0.3161733 0.3291122 0.3621001 0.4118652 0.4356861 0.4490376 0.4578362 0.4799289 0.4865513 0.4896054 0.5288572 0.5456823 0.6494726 0.6571283 0.6908468 0.7155306 0.7220665 0.7519844 0.7967601 0.8384506 0.8746290 0.9374250 1.1473005 1.1825661 1.2505561 1.2678061 1.2851269 1.3156908 1.3477603 1.4383495 1.4524462 1.4696681 1.5167169 1.5372794 1.5527611 1.6192138 1.6222104 1.6253752 1.6362078 1.6580490 1.6966075 1.7250565 1.8178967 1.8469914 1.8571125 1.8913146 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2858.333 Mflops Seclr4(Backtransform (CPU)) : 0.010 1127.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.43172 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142198 -6.5142122 -6.5142106 -6.5141971 -6.5119906 -6.5119884 -6.5116586 -6.5116506 -6.5045394 -6.5045360 -6.5045241 -6.5045021 -5.7618556 -5.7618547 -3.3048652 -3.3048637 -3.2771173 -3.2771171 -3.2564235 -3.2564222 -1.5120549 -1.5118214 -1.5103820 -1.5103133 -1.5079394 -1.5074012 -1.5046997 -1.5046018 -1.5044448 -1.5044124 -1.5023813 -1.5021756 -1.5014379 -1.5013153 -1.4996869 -1.4995600 -1.4987451 -1.4982942 -1.4966708 -1.4964246 -0.1346671 -0.0467212 0.0441266 0.0572873 0.2244835 0.3057711 0.3160411 0.3288392 0.3625070 0.4121711 0.4357317 0.4487967 0.4577012 0.4797188 0.4865231 0.4895584 0.5289658 0.5456437 0.6495188 0.6571083 0.6910916 0.7156123 0.7223196 0.7517366 0.7963809 0.8379850 0.8745915 0.9369250 1.1476613 1.1829987 1.2508941 1.2672177 1.2854616 1.3152518 1.3480686 1.4379635 1.4519387 1.4691403 1.5170440 1.5375575 1.5531125 1.6193658 1.6218545 1.6256895 1.6362329 1.6578881 1.6961467 1.7247663 1.8175355 1.8464948 1.8570345 1.8909903 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2858.333 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 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142199 -6.5142123 -6.5142107 -6.5141972 -6.5119906 -6.5119884 -6.5116586 -6.5116506 -6.5045394 -6.5045360 -6.5045240 -6.5045022 -5.7618556 -5.7618546 -3.3048661 -3.3048646 -3.2771172 -3.2771170 -3.2564234 -3.2564221 -1.5120554 -1.5118238 -1.5103799 -1.5103113 -1.5079402 -1.5074035 -1.5047010 -1.5046027 -1.5044476 -1.5044155 -1.5023803 -1.5021759 -1.5014314 -1.5013100 -1.4996831 -1.4995569 -1.4987432 -1.4982953 -1.4966695 -1.4964252 -0.1342434 -0.0469120 0.0443598 0.0574315 0.2245088 0.3052424 0.3159096 0.3285676 0.3629137 0.4124769 0.4357776 0.4485547 0.4575665 0.4795079 0.4864953 0.4895116 0.5290740 0.5456050 0.6495649 0.6570882 0.6913377 0.7156944 0.7225722 0.7514900 0.7960033 0.8375197 0.8745564 0.9364266 1.1480233 1.1834319 1.2512299 1.2666301 1.2857953 1.3148147 1.3483776 1.4375771 1.4514333 1.4686133 1.5173712 1.5378356 1.5534653 1.6195146 1.6214994 1.6260040 1.6362449 1.6577412 1.6956886 1.7244759 1.8171769 1.8459993 1.8569577 1.8906670 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2858.333 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 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142200 -6.5142124 -6.5142108 -6.5141972 -6.5119906 -6.5119884 -6.5116586 -6.5116506 -6.5045394 -6.5045360 -6.5045240 -6.5045023 -5.7618555 -5.7618546 -3.3048669 -3.3048655 -3.2771171 -3.2771170 -3.2564234 -3.2564220 -1.5120558 -1.5118263 -1.5103777 -1.5103094 -1.5079410 -1.5074059 -1.5047023 -1.5046037 -1.5044504 -1.5044186 -1.5023792 -1.5021761 -1.5014249 -1.5013047 -1.4996793 -1.4995539 -1.4987414 -1.4982964 -1.4966681 -1.4964259 -0.1338197 -0.0471050 0.0445920 0.0575746 0.2245373 0.3047147 0.3157787 0.3282973 0.3633203 0.4127828 0.4358239 0.4483116 0.4574321 0.4792964 0.4864679 0.4894650 0.5291818 0.5455661 0.6496109 0.6570682 0.6915851 0.7157768 0.7228244 0.7512448 0.7956274 0.8370548 0.8745236 0.9359298 1.1483863 1.1838657 1.2515635 1.2660432 1.2861278 1.3143796 1.3486871 1.4371906 1.4509300 1.4680871 1.5176985 1.5381136 1.5538194 1.6196600 1.6211451 1.6263188 1.6362435 1.6576087 1.6952330 1.7241854 1.8168209 1.8455050 1.8568820 1.8903448 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2858.333 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 0.43337 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142201 -6.5142125 -6.5142109 -6.5141973 -6.5119906 -6.5119884 -6.5116585 -6.5116505 -6.5045393 -6.5045359 -6.5045239 -6.5045024 -5.7618555 -5.7618546 -3.3048678 -3.3048663 -3.2771170 -3.2771169 -3.2564233 -3.2564220 -1.5120563 -1.5118288 -1.5103755 -1.5103075 -1.5079418 -1.5074082 -1.5047035 -1.5046046 -1.5044532 -1.5044217 -1.5023782 -1.5021764 -1.5014184 -1.5012995 -1.4996755 -1.4995510 -1.4987395 -1.4982975 -1.4966667 -1.4964266 -0.1333960 -0.0473000 0.0448233 0.0577163 0.2245691 0.3041878 0.3156484 0.3280285 0.3637269 0.4130886 0.4358705 0.4480673 0.4572981 0.4790842 0.4864409 0.4894187 0.5292891 0.5455271 0.6496567 0.6570482 0.6918336 0.7158596 0.7230761 0.7510008 0.7952534 0.8365901 0.8744932 0.9354345 1.1487505 1.1843001 1.2518947 1.2654571 1.2864592 1.3139465 1.3489972 1.4368038 1.4504289 1.4675617 1.5180259 1.5383916 1.5541749 1.6198020 1.6207917 1.6266339 1.6362284 1.6574909 1.6947802 1.7238947 1.8164676 1.8450120 1.8568076 1.8900237 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3048.889 Mflops Seclr4(Backtransform (CPU)) : 0.010 1127.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.43392 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142202 -6.5142126 -6.5142110 -6.5141974 -6.5119906 -6.5119884 -6.5116585 -6.5116505 -6.5045393 -6.5045359 -6.5045238 -6.5045025 -5.7618554 -5.7618545 -3.3048687 -3.3048672 -3.2771170 -3.2771168 -3.2564232 -3.2564219 -1.5120567 -1.5118312 -1.5103734 -1.5103056 -1.5079426 -1.5074105 -1.5047048 -1.5046055 -1.5044559 -1.5044248 -1.5023772 -1.5021767 -1.5014120 -1.5012942 -1.4996717 -1.4995480 -1.4987377 -1.4982985 -1.4966654 -1.4964272 -0.1329722 -0.0474972 0.0450537 0.0578568 0.2246041 0.3036618 0.3155188 0.3277611 0.3641333 0.4133944 0.4359175 0.4478219 0.4571645 0.4788713 0.4864143 0.4893726 0.5293960 0.5454879 0.6497024 0.6570281 0.6920834 0.7159427 0.7233273 0.7507580 0.7948812 0.8361258 0.8744651 0.9349408 1.1491158 1.1847351 1.2522235 1.2648718 1.2867894 1.3135157 1.3493078 1.4364167 1.4499299 1.4670370 1.5183535 1.5386695 1.5545317 1.6199405 1.6204391 1.6269492 1.6361996 1.6573878 1.6943301 1.7236039 1.8161171 1.8445202 1.8567344 1.8897037 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2858.333 Mflops Seclr4(Backtransform (CPU)) : 0.010 1127.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.43447 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142203 -6.5142128 -6.5142111 -6.5141975 -6.5119906 -6.5119884 -6.5116585 -6.5116505 -6.5045393 -6.5045359 -6.5045237 -6.5045026 -5.7618554 -5.7618545 -3.3048695 -3.3048680 -3.2771169 -3.2771167 -3.2564232 -3.2564218 -1.5120571 -1.5118337 -1.5103712 -1.5103037 -1.5079434 -1.5074128 -1.5047060 -1.5046064 -1.5044587 -1.5044278 -1.5023761 -1.5021770 -1.5014057 -1.5012891 -1.4996680 -1.4995451 -1.4987358 -1.4982996 -1.4966640 -1.4964279 -0.1325485 -0.0476965 0.0452832 0.0579960 0.2246423 0.3031368 0.3153899 0.3274951 0.3645397 0.4137002 0.4359648 0.4475753 0.4570311 0.4786578 0.4863881 0.4893268 0.5295025 0.5454486 0.6497479 0.6570080 0.6923345 0.7160262 0.7235779 0.7505166 0.7945108 0.8356619 0.8744393 0.9344486 1.1494823 1.1851707 1.2525497 1.2642872 1.2871184 1.3130872 1.3496190 1.4360294 1.4494332 1.4665133 1.5186811 1.5389473 1.5548898 1.6200755 1.6200875 1.6272646 1.6361568 1.6572996 1.6938827 1.7233129 1.8157693 1.8440296 1.8566625 1.8893847 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2858.333 Mflops Seclr4(Backtransform (CPU)) : 0.010 1127.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.43502 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142204 -6.5142129 -6.5142113 -6.5141975 -6.5119906 -6.5119884 -6.5116585 -6.5116505 -6.5045392 -6.5045358 -6.5045236 -6.5045027 -5.7618553 -5.7618544 -3.3048703 -3.3048689 -3.2771168 -3.2771166 -3.2564231 -3.2564218 -1.5120575 -1.5118361 -1.5103691 -1.5103018 -1.5079441 -1.5074151 -1.5047072 -1.5046072 -1.5044614 -1.5044309 -1.5023751 -1.5021773 -1.5013994 -1.5012839 -1.4996643 -1.4995422 -1.4987339 -1.4983007 -1.4966626 -1.4964286 -0.1321247 -0.0478979 0.0455116 0.0581339 0.2246837 0.3026127 0.3152617 0.3272306 0.3649459 0.4140059 0.4360124 0.4473275 0.4568981 0.4784436 0.4863622 0.4892812 0.5296086 0.5454091 0.6497933 0.6569879 0.6925867 0.7161100 0.7238278 0.7502764 0.7941425 0.8351983 0.8744159 0.9339580 1.1498498 1.1856069 1.2528732 1.2637034 1.2874461 1.3126610 1.3499307 1.4356419 1.4489388 1.4659904 1.5190089 1.5392250 1.5552492 1.6197367 1.6202068 1.6275803 1.6361001 1.6572263 1.6934382 1.7230218 1.8154242 1.8435404 1.8565919 1.8890669 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4900.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2858.333 Mflops Seclr4(Backtransform (CPU)) : 0.010 1127.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.43557 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142205 -6.5142130 -6.5142114 -6.5141976 -6.5119906 -6.5119884 -6.5116585 -6.5116505 -6.5045392 -6.5045358 -6.5045235 -6.5045028 -5.7618553 -5.7618544 -3.3048712 -3.3048697 -3.2771167 -3.2771166 -3.2564230 -3.2564217 -1.5120579 -1.5118386 -1.5103670 -1.5102999 -1.5079449 -1.5074174 -1.5047084 -1.5046081 -1.5044641 -1.5044339 -1.5023740 -1.5021776 -1.5013932 -1.5012788 -1.4996606 -1.4995393 -1.4987321 -1.4983018 -1.4966613 -1.4964292 -0.1317010 -0.0481013 0.0457392 0.0582705 0.2247283 0.3020896 0.3151342 0.3269675 0.3653520 0.4143116 0.4360604 0.4470787 0.4567655 0.4782287 0.4863368 0.4892358 0.5297143 0.5453695 0.6498386 0.6569678 0.6928401 0.7161942 0.7240770 0.7500374 0.7937761 0.8347350 0.8743949 0.9334689 1.1502185 1.1860437 1.2531939 1.2631203 1.2877725 1.3122374 1.3502430 1.4352543 1.4484467 1.4654685 1.5193367 1.5395025 1.5556099 1.6193869 1.6203344 1.6278961 1.6360294 1.6571680 1.6929964 1.7227305 1.8150820 1.8430524 1.8565226 1.8887501 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2690.196 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 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142206 -6.5142131 -6.5142115 -6.5141977 -6.5119906 -6.5119884 -6.5116584 -6.5116504 -6.5045391 -6.5045358 -6.5045234 -6.5045029 -5.7618552 -5.7618543 -3.3048720 -3.3048706 -3.2771166 -3.2771165 -3.2564230 -3.2564216 -1.5120582 -1.5118410 -1.5103649 -1.5102981 -1.5079456 -1.5074196 -1.5047095 -1.5046089 -1.5044669 -1.5044369 -1.5023730 -1.5021779 -1.5013870 -1.5012738 -1.4996570 -1.4995364 -1.4987302 -1.4983029 -1.4966599 -1.4964299 -0.1312772 -0.0483069 0.0459657 0.0584058 0.2247762 0.3015674 0.3150074 0.3267059 0.3657581 0.4146173 0.4361087 0.4468286 0.4566332 0.4780132 0.4863117 0.4891907 0.5298195 0.5453297 0.6498837 0.6569477 0.6930947 0.7162787 0.7243255 0.7497997 0.7934118 0.8342722 0.8743762 0.9329815 1.1505883 1.1864811 1.2535116 1.2625380 1.2880977 1.3118163 1.3505558 1.4348664 1.4479569 1.4649476 1.5196647 1.5397798 1.5559718 1.6190381 1.6204583 1.6282120 1.6359447 1.6571245 1.6925575 1.7224390 1.8147426 1.8425658 1.8564547 1.8884345 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2858.333 Mflops Seclr4(Backtransform (CPU)) : 0.010 1127.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.43667 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142207 -6.5142132 -6.5142116 -6.5141977 -6.5119906 -6.5119884 -6.5116584 -6.5116504 -6.5045391 -6.5045357 -6.5045234 -6.5045029 -5.7618552 -5.7618543 -3.3048728 -3.3048714 -3.2771166 -3.2771164 -3.2564229 -3.2564216 -1.5120586 -1.5118435 -1.5103627 -1.5102963 -1.5079463 -1.5074219 -1.5047107 -1.5046097 -1.5044696 -1.5044398 -1.5023720 -1.5021782 -1.5013808 -1.5012688 -1.4996534 -1.4995336 -1.4987284 -1.4983040 -1.4966585 -1.4964306 -0.1308535 -0.0485145 0.0461913 0.0585398 0.2248272 0.3010462 0.3148814 0.3264458 0.3661639 0.4149229 0.4361573 0.4465775 0.4565012 0.4777969 0.4862870 0.4891458 0.5299243 0.5452897 0.6499287 0.6569275 0.6933505 0.7163636 0.7245732 0.7495632 0.7930495 0.8338097 0.8743600 0.9324956 1.1509592 1.1869191 1.2538263 1.2619565 1.2884214 1.3113980 1.3508692 1.4344783 1.4474696 1.4644276 1.5199927 1.5400568 1.5563349 1.6186903 1.6205783 1.6285280 1.6358464 1.6570959 1.6921216 1.7221473 1.8144060 1.8420805 1.8563882 1.8881199 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2858.333 Mflops Seclr4(Backtransform (CPU)) : 0.010 1127.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.43722 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142208 -6.5142133 -6.5142117 -6.5141978 -6.5119906 -6.5119884 -6.5116584 -6.5116504 -6.5045391 -6.5045357 -6.5045233 -6.5045030 -5.7618551 -5.7618543 -3.3048736 -3.3048722 -3.2771165 -3.2771163 -3.2564228 -3.2564215 -1.5120589 -1.5118459 -1.5103606 -1.5102945 -1.5079470 -1.5074241 -1.5047118 -1.5046105 -1.5044722 -1.5044428 -1.5023709 -1.5021785 -1.5013747 -1.5012638 -1.4996498 -1.4995308 -1.4987265 -1.4983050 -1.4966572 -1.4964312 -0.1304297 -0.0487243 0.0464159 0.0586724 0.2248814 0.3005260 0.3147561 0.3261871 0.3665697 0.4152285 0.4362063 0.4463252 0.4563697 0.4775800 0.4862626 0.4891012 0.5300287 0.5452496 0.6499736 0.6569073 0.6936074 0.7164489 0.7248199 0.7493279 0.7926895 0.8333476 0.8743460 0.9320113 1.1513312 1.1873576 1.2541378 1.2613757 1.2887437 1.3109826 1.3511832 1.4340900 1.4469848 1.4639087 1.5203208 1.5403337 1.5566992 1.6183435 1.6206945 1.6288441 1.6357344 1.6570818 1.6916885 1.7218554 1.8140724 1.8415966 1.8563232 1.8878065 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2858.333 Mflops Seclr4(Backtransform (CPU)) : 0.010 1127.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.43778 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142208 -6.5142134 -6.5142118 -6.5141979 -6.5119906 -6.5119884 -6.5116584 -6.5116504 -6.5045390 -6.5045357 -6.5045232 -6.5045031 -5.7618551 -5.7618542 -3.3048744 -3.3048730 -3.2771164 -3.2771163 -3.2564228 -3.2564214 -1.5120592 -1.5118484 -1.5103585 -1.5102927 -1.5079476 -1.5074263 -1.5047129 -1.5046113 -1.5044749 -1.5044457 -1.5023699 -1.5021788 -1.5013686 -1.5012589 -1.4996462 -1.4995280 -1.4987247 -1.4983061 -1.4966558 -1.4964319 -0.1300060 -0.0489360 0.0466395 0.0588037 0.2249388 0.3000067 0.3146315 0.3259300 0.3669754 0.4155340 0.4362556 0.4460717 0.4562384 0.4773625 0.4862387 0.4890568 0.5301327 0.5452094 0.6500183 0.6568871 0.6938655 0.7165345 0.7250658 0.7490938 0.7923317 0.8328859 0.8743345 0.9315286 1.1517043 1.1877968 1.2544460 1.2607957 1.2890646 1.3105701 1.3514977 1.4337016 1.4465025 1.4633909 1.5206489 1.5406102 1.5570647 1.6179977 1.6208066 1.6291603 1.6356090 1.6570821 1.6912584 1.7215634 1.8137417 1.8411141 1.8562595 1.8874942 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2858.333 Mflops Seclr4(Backtransform (CPU)) : 0.010 1127.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.43833 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142209 -6.5142135 -6.5142119 -6.5141979 -6.5119906 -6.5119884 -6.5116584 -6.5116504 -6.5045390 -6.5045356 -6.5045231 -6.5045032 -5.7618550 -5.7618542 -3.3048752 -3.3048738 -3.2771163 -3.2771162 -3.2564227 -3.2564214 -1.5120596 -1.5118508 -1.5103564 -1.5102909 -1.5079483 -1.5074285 -1.5047140 -1.5046121 -1.5044776 -1.5044487 -1.5023688 -1.5021792 -1.5013626 -1.5012540 -1.4996427 -1.4995253 -1.4987228 -1.4983072 -1.4966545 -1.4964326 -0.1295824 -0.0491499 0.0468620 0.0589337 0.2249994 0.2994884 0.3145077 0.3256744 0.3673809 0.4158395 0.4363052 0.4458172 0.4561075 0.4771443 0.4862151 0.4890126 0.5302363 0.5451690 0.6500629 0.6568669 0.6941247 0.7166205 0.7253107 0.7488610 0.7919761 0.8324246 0.8743254 0.9310475 1.1520786 1.1882365 1.2547506 1.2602164 1.2893840 1.3101608 1.3518127 1.4333130 1.4460228 1.4628741 1.5209771 1.5408864 1.5574314 1.6176531 1.6209147 1.6294765 1.6354705 1.6570965 1.6908314 1.7212711 1.8134139 1.8406330 1.8561974 1.8871831 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3811.111 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 1988.406 Mflops Seclr4(Backtransform (CPU)) : 0.010 1127.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.43888 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142210 -6.5142136 -6.5142120 -6.5141980 -6.5119906 -6.5119884 -6.5116583 -6.5116503 -6.5045390 -6.5045356 -6.5045230 -6.5045033 -5.7618550 -5.7618541 -3.3048760 -3.3048746 -3.2771163 -3.2771161 -3.2564226 -3.2564213 -1.5120599 -1.5118533 -1.5103544 -1.5102892 -1.5079489 -1.5074307 -1.5047151 -1.5046128 -1.5044802 -1.5044516 -1.5023678 -1.5021795 -1.5013567 -1.5012491 -1.4996392 -1.4995226 -1.4987210 -1.4983083 -1.4966531 -1.4964333 -0.1291587 -0.0493658 0.0470836 0.0590623 0.2250632 0.2989711 0.3143847 0.3254203 0.3677862 0.4161449 0.4363551 0.4455614 0.4559770 0.4769254 0.4861919 0.4889687 0.5303394 0.5451284 0.6501073 0.6568466 0.6943851 0.7167069 0.7255545 0.7486293 0.7916230 0.8319637 0.8743186 0.9305681 1.1524539 1.1886767 1.2550516 1.2596380 1.2897019 1.3097547 1.3521283 1.4329243 1.4455456 1.4623585 1.5213054 1.5411622 1.5577993 1.6173095 1.6210187 1.6297927 1.6353193 1.6571247 1.6904073 1.7209787 1.8130891 1.8401534 1.8561367 1.8868730 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 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) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4287.500 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1905.556 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.43943 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142211 -6.5142137 -6.5142121 -6.5141981 -6.5119906 -6.5119884 -6.5116583 -6.5116503 -6.5045389 -6.5045356 -6.5045229 -6.5045034 -5.7618549 -5.7618541 -3.3048768 -3.3048754 -3.2771162 -3.2771161 -3.2564226 -3.2564212 -1.5120601 -1.5118557 -1.5103523 -1.5102875 -1.5079495 -1.5074329 -1.5047162 -1.5046135 -1.5044828 -1.5044545 -1.5023668 -1.5021799 -1.5013507 -1.5012443 -1.4996357 -1.4995198 -1.4987191 -1.4983094 -1.4966518 -1.4964340 -0.1287351 -0.0495837 0.0473042 0.0591896 0.2251301 0.2984548 0.3142625 0.3251677 0.3681915 0.4164502 0.4364054 0.4453046 0.4558469 0.4767059 0.4861691 0.4889251 0.5304422 0.5450876 0.6501517 0.6568263 0.6946465 0.7167936 0.7257972 0.7483989 0.7912722 0.8315033 0.8743143 0.9300902 1.1528303 1.1891176 1.2553489 1.2590602 1.2900183 1.3093520 1.3524445 1.4325354 1.4450711 1.4618441 1.5216337 1.5414377 1.5581683 1.6169672 1.6211185 1.6301090 1.6351557 1.6571663 1.6899864 1.7206860 1.8127673 1.8396752 1.8560776 1.8865641 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4287.500 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1905.556 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.43998 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142212 -6.5142138 -6.5142122 -6.5141981 -6.5119907 -6.5119884 -6.5116583 -6.5116503 -6.5045389 -6.5045355 -6.5045228 -6.5045035 -5.7618549 -5.7618541 -3.3048776 -3.3048762 -3.2771161 -3.2771160 -3.2564225 -3.2564212 -1.5120604 -1.5118581 -1.5103502 -1.5102857 -1.5079502 -1.5074350 -1.5047172 -1.5046142 -1.5044854 -1.5044573 -1.5023657 -1.5021803 -1.5013449 -1.5012395 -1.4996322 -1.4995172 -1.4987173 -1.4983105 -1.4966504 -1.4964346 -0.1283115 -0.0498037 0.0475237 0.0593155 0.2252002 0.2979395 0.3141411 0.3249167 0.3685966 0.4167555 0.4364560 0.4450466 0.4557171 0.4764857 0.4861466 0.4888816 0.5305445 0.5450467 0.6501958 0.6568060 0.6949091 0.7168807 0.7260388 0.7481697 0.7909239 0.8310433 0.8743123 0.9296140 1.1532078 1.1895590 1.2556422 1.2584833 1.2903330 1.3089529 1.3527612 1.4321464 1.4445994 1.4613308 1.5219620 1.5417127 1.5585384 1.6166260 1.6212140 1.6304252 1.6349801 1.6572208 1.6895685 1.7203932 1.8124486 1.8391985 1.8560199 1.8862564 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4287.500 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2540.741 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.44053 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142213 -6.5142140 -6.5142123 -6.5141982 -6.5119907 -6.5119884 -6.5116583 -6.5116503 -6.5045389 -6.5045355 -6.5045228 -6.5045036 -5.7618548 -5.7618540 -3.3048784 -3.3048770 -3.2771161 -3.2771159 -3.2564224 -3.2564211 -1.5120607 -1.5118605 -1.5103482 -1.5102841 -1.5079507 -1.5074371 -1.5047183 -1.5046149 -1.5044880 -1.5044602 -1.5023647 -1.5021806 -1.5013391 -1.5012348 -1.4996288 -1.4995145 -1.4987155 -1.4983116 -1.4966491 -1.4964353 -0.1278880 -0.0500257 0.0477421 0.0594400 0.2252734 0.2974253 0.3140206 0.3246673 0.3690015 0.4170608 0.4365069 0.4447875 0.4555877 0.4762648 0.4861245 0.4888385 0.5306464 0.5450057 0.6502399 0.6567856 0.6951728 0.7169681 0.7262790 0.7479416 0.7905782 0.8305837 0.8743127 0.9291393 1.1535864 1.1900009 1.2559313 1.2579071 1.2906461 1.3085574 1.3530784 1.4317573 1.4441304 1.4608188 1.5222904 1.5419873 1.5589096 1.6162860 1.6213052 1.6307413 1.6347930 1.6572880 1.6891538 1.7201001 1.8121330 1.8387233 1.8559639 1.8859498 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2858.333 Mflops Seclr4(Backtransform (CPU)) : 0.010 1127.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.44108 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142214 -6.5142141 -6.5142124 -6.5141983 -6.5119907 -6.5119884 -6.5116583 -6.5116502 -6.5045388 -6.5045355 -6.5045227 -6.5045037 -5.7618548 -5.7618540 -3.3048791 -3.3048778 -3.2771160 -3.2771158 -3.2564224 -3.2564210 -1.5120609 -1.5118630 -1.5103461 -1.5102824 -1.5079513 -1.5074393 -1.5047193 -1.5046156 -1.5044906 -1.5044630 -1.5023637 -1.5021810 -1.5013333 -1.5012301 -1.4996254 -1.4995119 -1.4987136 -1.4983127 -1.4966477 -1.4964360 -0.1274645 -0.0502497 0.0479596 0.0595632 0.2253498 0.2969120 0.3139009 0.3244194 0.3694063 0.4173659 0.4365582 0.4445273 0.4554586 0.4760433 0.4861028 0.4887955 0.5307479 0.5449644 0.6502837 0.6567652 0.6954375 0.7170559 0.7265180 0.7477147 0.7902351 0.8301246 0.8743156 0.9286663 1.1539661 1.1904435 1.2562162 1.2573317 1.2909575 1.3081659 1.3533962 1.4313680 1.4436642 1.4603080 1.5226188 1.5422613 1.5592819 1.6159473 1.6213921 1.6310574 1.6345947 1.6573673 1.6887423 1.7198068 1.8118204 1.8382497 1.8559094 1.8856443 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4287.500 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 1988.406 Mflops Seclr4(Backtransform (CPU)) : 0.020 563.500 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.44163 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142215 -6.5142142 -6.5142126 -6.5141983 -6.5119907 -6.5119884 -6.5116582 -6.5116502 -6.5045388 -6.5045355 -6.5045226 -6.5045038 -5.7618547 -5.7618539 -3.3048799 -3.3048786 -3.2771159 -3.2771158 -3.2564223 -3.2564210 -1.5120612 -1.5118654 -1.5103441 -1.5102807 -1.5079519 -1.5074414 -1.5047203 -1.5046163 -1.5044932 -1.5044659 -1.5023627 -1.5021814 -1.5013276 -1.5012255 -1.4996220 -1.4995093 -1.4987118 -1.4983138 -1.4966464 -1.4964367 -0.1270411 -0.0504757 0.0481759 0.0596849 0.2254293 0.2963998 0.3137820 0.3241731 0.3698109 0.4176710 0.4366097 0.4442659 0.4553299 0.4758211 0.4860815 0.4887529 0.5308490 0.5449230 0.6503275 0.6567448 0.6957033 0.7171441 0.7267556 0.7474890 0.7898947 0.8296659 0.8743208 0.9281950 1.1543469 1.1908865 1.2564966 1.2567571 1.2912672 1.3077783 1.3537146 1.4309787 1.4432008 1.4597986 1.5229473 1.5425349 1.5596553 1.6156098 1.6214744 1.6313734 1.6343857 1.6574583 1.6883340 1.7195133 1.8115110 1.8377776 1.8558565 1.8853400 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 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) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3811.111 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 1988.406 Mflops Seclr4(Backtransform (CPU)) : 0.010 1127.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.44218 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142216 -6.5142143 -6.5142127 -6.5141984 -6.5119907 -6.5119884 -6.5116582 -6.5116502 -6.5045388 -6.5045354 -6.5045225 -6.5045039 -5.7618547 -5.7618539 -3.3048806 -3.3048793 -3.2771158 -3.2771157 -3.2564222 -3.2564209 -1.5120614 -1.5118678 -1.5103421 -1.5102791 -1.5079524 -1.5074434 -1.5047213 -1.5046169 -1.5044957 -1.5044687 -1.5023616 -1.5021818 -1.5013219 -1.5012209 -1.4996186 -1.4995067 -1.4987099 -1.4983149 -1.4966450 -1.4964374 -0.1266177 -0.0507038 0.0483912 0.0598053 0.2255119 0.2958886 0.3136640 0.3239284 0.3702154 0.4179760 0.4366616 0.4440034 0.4552016 0.4755983 0.4860605 0.4887104 0.5309496 0.5448815 0.6503711 0.6567243 0.6959702 0.7172327 0.7269917 0.7472645 0.7895570 0.8292077 0.8743285 0.9277253 1.1547288 1.1913301 1.2561833 1.2567723 1.2915751 1.3073949 1.3540335 1.4305892 1.4427404 1.4592905 1.5232757 1.5428078 1.5600297 1.6152737 1.6215523 1.6316893 1.6341666 1.6575606 1.6879289 1.7192196 1.8112048 1.8373070 1.8558053 1.8850369 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 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) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4287.500 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1905.556 Mflops Seclr4(Backtransform (CPU)) : 0.010 1127.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.44273 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142217 -6.5142144 -6.5142128 -6.5141984 -6.5119907 -6.5119884 -6.5116582 -6.5116502 -6.5045387 -6.5045354 -6.5045224 -6.5045040 -5.7618546 -5.7618539 -3.3048814 -3.3048801 -3.2771158 -3.2771156 -3.2564222 -3.2564209 -1.5120616 -1.5118702 -1.5103401 -1.5102775 -1.5079529 -1.5074455 -1.5047222 -1.5046175 -1.5044982 -1.5044714 -1.5023606 -1.5021822 -1.5013163 -1.5012163 -1.4996153 -1.4995042 -1.4987081 -1.4983159 -1.4966437 -1.4964381 -0.1261944 -0.0509338 0.0486054 0.0599242 0.2255976 0.2953785 0.3135469 0.3236853 0.3706197 0.4182810 0.4367139 0.4437398 0.4550737 0.4753748 0.4860399 0.4886682 0.5310499 0.5448398 0.6504146 0.6567038 0.6962381 0.7173216 0.7272262 0.7470411 0.7892222 0.8287500 0.8743385 0.9272572 1.1551117 1.1917743 1.2556102 1.2570432 1.2918812 1.3070159 1.3543529 1.4301997 1.4422829 1.4587837 1.5236041 1.5430802 1.5604052 1.6149390 1.6216255 1.6320051 1.6339377 1.6576736 1.6875271 1.7189257 1.8109017 1.8368381 1.8557556 1.8847350 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 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) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4287.500 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1905.556 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.44328 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142217 -6.5142145 -6.5142129 -6.5141985 -6.5119907 -6.5119884 -6.5116582 -6.5116502 -6.5045387 -6.5045354 -6.5045223 -6.5045041 -5.7618546 -5.7618538 -3.3048821 -3.3048808 -3.2771157 -3.2771156 -3.2564221 -3.2564208 -1.5120618 -1.5118726 -1.5103380 -1.5102758 -1.5079535 -1.5074476 -1.5047232 -1.5046181 -1.5045008 -1.5044742 -1.5023596 -1.5021826 -1.5013107 -1.5012118 -1.4996120 -1.4995016 -1.4987063 -1.4983170 -1.4966423 -1.4964388 -0.1257711 -0.0511658 0.0488186 0.0600417 0.2256865 0.2948694 0.3134306 0.3234438 0.3710238 0.4185858 0.4367664 0.4434751 0.4549461 0.4751507 0.4860197 0.4886263 0.5311497 0.5447979 0.6504579 0.6566833 0.6965071 0.7174109 0.7274592 0.7468188 0.7888903 0.8282928 0.8743510 0.9267908 1.1554958 1.1922189 1.2550379 1.2573091 1.2921854 1.3066414 1.3546729 1.4298100 1.4418285 1.4582783 1.5239325 1.5433519 1.5607817 1.6146056 1.6216941 1.6323208 1.6336996 1.6577968 1.6871286 1.7186315 1.8106019 1.8363708 1.8557076 1.8844342 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3811.111 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 1988.406 Mflops Seclr4(Backtransform (CPU)) : 0.020 563.500 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.44383 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142218 -6.5142145 -6.5142129 -6.5141986 -6.5119907 -6.5119884 -6.5116582 -6.5116501 -6.5045387 -6.5045353 -6.5045222 -6.5045041 -5.7618546 -5.7618538 -3.3048828 -3.3048816 -3.2771156 -3.2771155 -3.2564221 -3.2564207 -1.5120620 -1.5118750 -1.5103361 -1.5102743 -1.5079540 -1.5074496 -1.5047241 -1.5046187 -1.5045033 -1.5044770 -1.5023586 -1.5021830 -1.5013051 -1.5012073 -1.4996087 -1.4994991 -1.4987044 -1.4983181 -1.4966410 -1.4964395 -0.1253480 -0.0513998 0.0490306 0.0601578 0.2257785 0.2943614 0.3133153 0.3232040 0.3714278 0.4188906 0.4368193 0.4432093 0.4548190 0.4749260 0.4859998 0.4885846 0.5312492 0.5447559 0.6505011 0.6566627 0.6967771 0.7175006 0.7276904 0.7465977 0.7885615 0.8278361 0.8743659 0.9263260 1.1558809 1.1926641 1.2544664 1.2575697 1.2924877 1.3062716 1.3549934 1.4294203 1.4413771 1.4577744 1.5242610 1.5436229 1.5611591 1.6142737 1.6217580 1.6326362 1.6334528 1.6579299 1.6867335 1.7183371 1.8103054 1.8359051 1.8556613 1.8841346 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 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) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4287.500 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1905.556 Mflops Seclr4(Backtransform (CPU)) : 0.010 1127.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.44438 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142219 -6.5142146 -6.5142130 -6.5141986 -6.5119907 -6.5119884 -6.5116582 -6.5116501 -6.5045386 -6.5045353 -6.5045221 -6.5045042 -5.7618545 -5.7618538 -3.3048836 -3.3048823 -3.2771156 -3.2771154 -3.2564220 -3.2564207 -1.5120621 -1.5118774 -1.5103341 -1.5102727 -1.5079544 -1.5074516 -1.5047250 -1.5046192 -1.5045058 -1.5044797 -1.5023575 -1.5021834 -1.5012997 -1.5012028 -1.4996055 -1.4994966 -1.4987026 -1.4983192 -1.4966397 -1.4964402 -0.1249249 -0.0516357 0.0492415 0.0602725 0.2258735 0.2938544 0.3132009 0.3229657 0.3718315 0.4191953 0.4368725 0.4429423 0.4546922 0.4747005 0.4859803 0.4885432 0.5313482 0.5447136 0.6505442 0.6566420 0.6970481 0.7175907 0.7279199 0.7463778 0.7882357 0.8273799 0.8743833 0.9258630 1.1562671 1.1931099 1.2538956 1.2578249 1.2927881 1.3059068 1.3553145 1.4290305 1.4409288 1.4572719 1.5245893 1.5438931 1.5615376 1.6139433 1.6218170 1.6329515 1.6331977 1.6580724 1.6863417 1.7180424 1.8100121 1.8354411 1.8556167 1.8838362 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4287.500 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1905.556 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.44493 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142220 -6.5142147 -6.5142131 -6.5141987 -6.5119907 -6.5119884 -6.5116581 -6.5116501 -6.5045386 -6.5045353 -6.5045221 -6.5045043 -5.7618545 -5.7618537 -3.3048843 -3.3048830 -3.2771155 -3.2771154 -3.2564219 -3.2564206 -1.5120623 -1.5118798 -1.5103321 -1.5102711 -1.5079549 -1.5074536 -1.5047259 -1.5046198 -1.5045082 -1.5044824 -1.5023565 -1.5021838 -1.5012942 -1.5011984 -1.4996022 -1.4994942 -1.4987008 -1.4983203 -1.4966383 -1.4964409 -0.1245019 -0.0518737 0.0494514 0.0603857 0.2259717 0.2933485 0.3130875 0.3227292 0.3722351 0.4194999 0.4369260 0.4426743 0.4545657 0.4744745 0.4859611 0.4885020 0.5314468 0.5446713 0.6505871 0.6566214 0.6973201 0.7176811 0.7281475 0.7461590 0.7879131 0.8269242 0.8744030 0.9254015 1.1566544 1.1935561 1.2533257 1.2580743 1.2930865 1.3055470 1.3556361 1.4286407 1.4404837 1.4567709 1.5249177 1.5441626 1.5619171 1.6136144 1.6218713 1.6329347 1.6332666 1.6582237 1.6859533 1.7177475 1.8097222 1.8349788 1.8555738 1.8835390 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 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) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3811.111 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 1988.406 Mflops Seclr4(Backtransform (CPU)) : 0.010 1127.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.44548 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142221 -6.5142148 -6.5142132 -6.5141987 -6.5119907 -6.5119884 -6.5116581 -6.5116501 -6.5045386 -6.5045352 -6.5045220 -6.5045044 -5.7618544 -5.7618537 -3.3048850 -3.3048837 -3.2771154 -3.2771153 -3.2564219 -3.2564206 -1.5120624 -1.5118821 -1.5103301 -1.5102696 -1.5079553 -1.5074556 -1.5047268 -1.5046203 -1.5045107 -1.5044851 -1.5023555 -1.5021842 -1.5012888 -1.5011941 -1.4995990 -1.4994918 -1.4986989 -1.4983214 -1.4966370 -1.4964416 -0.1240790 -0.0521135 0.0496601 0.0604975 0.2260729 0.2928437 0.3129749 0.3224942 0.3726385 0.4198044 0.4369798 0.4424051 0.4544397 0.4742478 0.4859423 0.4884610 0.5315450 0.5446287 0.6506299 0.6566007 0.6975931 0.7177719 0.7283731 0.7459413 0.7875938 0.8264690 0.8744252 0.9249418 1.1570427 1.1940029 1.2527565 1.2583179 1.2933828 1.3051926 1.3559582 1.4282508 1.4400418 1.4562715 1.5252460 1.5444313 1.5622975 1.6132871 1.6219206 1.6326644 1.6335814 1.6583835 1.6855683 1.7174524 1.8094356 1.8345182 1.8555326 1.8832430 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4287.500 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1905.556 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.44604 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142222 -6.5142149 -6.5142133 -6.5141988 -6.5119907 -6.5119884 -6.5116581 -6.5116501 -6.5045385 -6.5045352 -6.5045219 -6.5045045 -5.7618544 -5.7618536 -3.3048857 -3.3048844 -3.2771154 -3.2771153 -3.2564218 -3.2564205 -1.5120625 -1.5118845 -1.5103282 -1.5102681 -1.5079558 -1.5074576 -1.5047276 -1.5046208 -1.5045131 -1.5044878 -1.5023545 -1.5021847 -1.5012835 -1.5011898 -1.4995959 -1.4994894 -1.4986971 -1.4983225 -1.4966357 -1.4964423 -0.1236562 -0.0523553 0.0498676 0.0606078 0.2261772 0.2923400 0.3128634 0.3222610 0.3730417 0.4201088 0.4370340 0.4421348 0.4543141 0.4740204 0.4859239 0.4884203 0.5316428 0.5445860 0.6506725 0.6565799 0.6978671 0.7178631 0.7285967 0.7457247 0.7872778 0.8260144 0.8744499 0.9244837 1.1574321 1.1944502 1.2521881 1.2585554 1.2936771 1.3048437 1.3562809 1.4278609 1.4396031 1.4557736 1.5255743 1.5446991 1.5626788 1.6129614 1.6219649 1.6323871 1.6338960 1.6585513 1.6851868 1.7171570 1.8091524 1.8340593 1.8554931 1.8829482 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 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) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3811.111 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 1988.406 Mflops Seclr4(Backtransform (CPU)) : 0.010 1127.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.44659 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142222 -6.5142150 -6.5142134 -6.5141988 -6.5119907 -6.5119884 -6.5116581 -6.5116500 -6.5045385 -6.5045352 -6.5045218 -6.5045046 -5.7618543 -5.7618536 -3.3048864 -3.3048852 -3.2771153 -3.2771152 -3.2564218 -3.2564205 -1.5120626 -1.5118869 -1.5103263 -1.5102666 -1.5079562 -1.5074596 -1.5047285 -1.5046213 -1.5045156 -1.5044904 -1.5023535 -1.5021851 -1.5012782 -1.5011855 -1.4995927 -1.4994870 -1.4986953 -1.4983236 -1.4966343 -1.4964430 -0.1232335 -0.0525990 0.0500741 0.0607167 0.2262845 0.2918374 0.3127528 0.3220294 0.3734448 0.4204131 0.4370885 0.4418634 0.4541888 0.4737925 0.4859059 0.4883799 0.5317402 0.5445431 0.6507150 0.6565591 0.6981420 0.7179546 0.7288181 0.7455092 0.7869653 0.8255603 0.8744769 0.9240274 1.1578226 1.1948979 1.2516205 1.2587866 1.2939693 1.3045005 1.3566041 1.4274709 1.4391678 1.4552773 1.5259025 1.5449659 1.5630611 1.6126373 1.6220042 1.6321033 1.6342103 1.6587268 1.6848088 1.7168613 1.8088726 1.8336022 1.8554553 1.8826546 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4287.500 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1905.556 Mflops Seclr4(Backtransform (CPU)) : 0.010 1127.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.44714 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142223 -6.5142151 -6.5142135 -6.5141989 -6.5119907 -6.5119884 -6.5116581 -6.5116500 -6.5045385 -6.5045351 -6.5045217 -6.5045047 -5.7618543 -5.7618536 -3.3048871 -3.3048859 -3.2771152 -3.2771151 -3.2564217 -3.2564204 -1.5120627 -1.5118892 -1.5103243 -1.5102651 -1.5079566 -1.5074615 -1.5047293 -1.5046218 -1.5045180 -1.5044931 -1.5023524 -1.5021856 -1.5012730 -1.5011813 -1.4995896 -1.4994846 -1.4986935 -1.4983247 -1.4966330 -1.4964437 -0.1228109 -0.0528447 0.0502793 0.0608241 0.2263949 0.2913359 0.3126432 0.3217995 0.3738476 0.4207173 0.4371433 0.4415910 0.4540639 0.4735638 0.4858882 0.4883397 0.5318372 0.5445001 0.6507573 0.6565382 0.6984179 0.7180466 0.7290373 0.7452948 0.7866563 0.8251068 0.8745064 0.9235727 1.1582141 1.1953462 1.2510537 1.2590111 1.2942592 1.3041633 1.3569279 1.4270809 1.4387359 1.4547827 1.5262306 1.5452318 1.5634443 1.6123150 1.6220384 1.6318133 1.6345243 1.6589094 1.6844342 1.7165654 1.8085963 1.8331469 1.8554194 1.8823623 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2858.333 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4287.500 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 1988.406 Mflops Seclr4(Backtransform (CPU)) : 0.010 1127.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.44769 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142224 -6.5142152 -6.5142136 -6.5141990 -6.5119907 -6.5119884 -6.5116580 -6.5116500 -6.5045384 -6.5045351 -6.5045216 -6.5045048 -5.7618542 -5.7618535 -3.3048878 -3.3048865 -3.2771152 -3.2771151 -3.2564216 -3.2564203 -1.5120628 -1.5118916 -1.5103224 -1.5102637 -1.5079570 -1.5074635 -1.5047301 -1.5046223 -1.5045204 -1.5044957 -1.5023514 -1.5021860 -1.5012678 -1.5011771 -1.4995865 -1.4994823 -1.4986916 -1.4983258 -1.4966317 -1.4964444 -0.1223884 -0.0530923 0.0504835 0.0609300 0.2265083 0.2908355 0.3125346 0.3215713 0.3742502 0.4210214 0.4371984 0.4413174 0.4539394 0.4733346 0.4858708 0.4882998 0.5319337 0.5444568 0.6507995 0.6565173 0.6986948 0.7181389 0.7292542 0.7450816 0.7863509 0.8246538 0.8745384 0.9231197 1.1586067 1.1957950 1.2504876 1.2592288 1.2945470 1.3038323 1.3572522 1.4266909 1.4383075 1.4542897 1.5265586 1.5454967 1.5638284 1.6119944 1.6220675 1.6315176 1.6348381 1.6590989 1.6840632 1.7162693 1.8083234 1.8326934 1.8553851 1.8820711 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3811.111 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 1988.406 Mflops Seclr4(Backtransform (CPU)) : 0.010 1127.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.44824 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142225 -6.5142153 -6.5142137 -6.5141990 -6.5119907 -6.5119884 -6.5116580 -6.5116500 -6.5045384 -6.5045351 -6.5045215 -6.5045049 -5.7618542 -5.7618535 -3.3048884 -3.3048872 -3.2771151 -3.2771150 -3.2564216 -3.2564203 -1.5120629 -1.5118939 -1.5103205 -1.5102622 -1.5079573 -1.5074654 -1.5047309 -1.5046227 -1.5045228 -1.5044983 -1.5023504 -1.5021865 -1.5012626 -1.5011730 -1.4995835 -1.4994800 -1.4986898 -1.4983270 -1.4966304 -1.4964452 -0.1219660 -0.0533417 0.0506864 0.0610344 0.2266248 0.2903363 0.3124270 0.3213448 0.3746526 0.4213254 0.4372538 0.4410427 0.4538153 0.4731047 0.4858538 0.4882601 0.5320299 0.5444135 0.6508416 0.6564964 0.6989726 0.7182316 0.7294686 0.7448694 0.7860493 0.8242014 0.8745728 0.9226684 1.1590004 1.1962443 1.2499224 1.2594395 1.2948324 1.3035077 1.3575770 1.4263008 1.4378825 1.4537984 1.5268866 1.5457605 1.5642134 1.6116757 1.6220914 1.6312166 1.6351514 1.6592949 1.6836957 1.7159729 1.8080540 1.8322417 1.8553527 1.8817812 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3811.111 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 1988.406 Mflops Seclr4(Backtransform (CPU)) : 0.020 563.500 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.44879 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142225 -6.5142154 -6.5142138 -6.5141991 -6.5119907 -6.5119884 -6.5116580 -6.5116499 -6.5045384 -6.5045351 -6.5045214 -6.5045050 -5.7618542 -5.7618535 -3.3048891 -3.3048879 -3.2771150 -3.2771149 -3.2564215 -3.2564202 -1.5120629 -1.5118962 -1.5103186 -1.5102608 -1.5079577 -1.5074673 -1.5047316 -1.5046231 -1.5045251 -1.5045009 -1.5023494 -1.5021869 -1.5012575 -1.5011689 -1.4995804 -1.4994778 -1.4986880 -1.4983281 -1.4966290 -1.4964459 -0.1215438 -0.0535931 0.0508882 0.0611374 0.2267443 0.2898382 0.3123204 0.3211200 0.3750548 0.4216292 0.4373096 0.4407669 0.4536916 0.4728742 0.4858372 0.4882207 0.5321257 0.5443699 0.6508835 0.6564754 0.6992513 0.7183247 0.7296805 0.7446583 0.7857515 0.8237496 0.8746096 0.9222189 1.1593951 1.1966940 1.2493579 1.2596428 1.2951156 1.3031897 1.3579024 1.4259108 1.4374610 1.4533088 1.5272144 1.5460231 1.5645992 1.6113588 1.6221100 1.6309105 1.6354645 1.6594970 1.6833318 1.7156762 1.8077882 1.8317919 1.8553221 1.8814926 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 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) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3811.111 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 1988.406 Mflops Seclr4(Backtransform (CPU)) : 0.020 563.500 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.44934 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142226 -6.5142155 -6.5142139 -6.5141991 -6.5119907 -6.5119884 -6.5116580 -6.5116499 -6.5045383 -6.5045350 -6.5045214 -6.5045051 -5.7618541 -5.7618534 -3.3048898 -3.3048886 -3.2771150 -3.2771149 -3.2564215 -3.2564202 -1.5120630 -1.5118986 -1.5103167 -1.5102594 -1.5079580 -1.5074691 -1.5047324 -1.5046235 -1.5045275 -1.5045035 -1.5023484 -1.5021874 -1.5012525 -1.5011648 -1.4995774 -1.4994755 -1.4986862 -1.4983292 -1.4966277 -1.4964466 -0.1211216 -0.0538463 0.0510888 0.0612388 0.2268668 0.2893412 0.3122149 0.3208969 0.3754567 0.4219330 0.4373656 0.4404901 0.4535683 0.4726430 0.4858210 0.4881815 0.5322210 0.5443261 0.6509253 0.6564543 0.6995309 0.7184182 0.7298898 0.7444483 0.7854577 0.8232985 0.8746489 0.9217710 1.1597909 1.1971443 1.2487942 1.2598386 1.2953963 1.3028786 1.3582283 1.4255207 1.4370432 1.4528210 1.5275422 1.5462846 1.5649859 1.6110438 1.6221234 1.6305998 1.6357771 1.6597049 1.6829715 1.7153793 1.8075260 1.8313440 1.8552932 1.8812051 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 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) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3811.111 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 1988.406 Mflops Seclr4(Backtransform (CPU)) : 0.010 1127.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.44989 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142227 -6.5142155 -6.5142140 -6.5141992 -6.5119907 -6.5119884 -6.5116580 -6.5116499 -6.5045383 -6.5045350 -6.5045213 -6.5045051 -5.7618541 -5.7618534 -3.3048904 -3.3048892 -3.2771149 -3.2771148 -3.2564214 -3.2564201 -1.5120630 -1.5119009 -1.5103149 -1.5102580 -1.5079583 -1.5074710 -1.5047331 -1.5046239 -1.5045298 -1.5045060 -1.5023474 -1.5021879 -1.5012475 -1.5011608 -1.4995744 -1.4994733 -1.4986844 -1.4983303 -1.4966264 -1.4964473 -0.1206997 -0.0541014 0.0512882 0.0613387 0.2269924 0.2888453 0.3121105 0.3206756 0.3758585 0.4222366 0.4374220 0.4402121 0.4534454 0.4724112 0.4858050 0.4881426 0.5323160 0.5442822 0.6509669 0.6564332 0.6998114 0.7185121 0.7300963 0.7442393 0.7851679 0.8228479 0.8746906 0.9213249 1.1601877 1.1975950 1.2482313 1.2600265 1.2956747 1.3025746 1.3585547 1.4251307 1.4366290 1.4523350 1.5278698 1.5465449 1.5653734 1.6107308 1.6221313 1.6302847 1.6360894 1.6599183 1.6826147 1.7150821 1.8072674 1.8308979 1.8552662 1.8809189 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 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) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4287.500 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1905.556 Mflops Seclr4(Backtransform (CPU)) : 0.010 1127.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.45044 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142228 -6.5142156 -6.5142140 -6.5141992 -6.5119907 -6.5119884 -6.5116579 -6.5116499 -6.5045383 -6.5045350 -6.5045212 -6.5045052 -5.7618540 -5.7618534 -3.3048911 -3.3048899 -3.2771149 -3.2771148 -3.2564214 -3.2564201 -1.5120630 -1.5119032 -1.5103130 -1.5102567 -1.5079586 -1.5074729 -1.5047338 -1.5046243 -1.5045322 -1.5045086 -1.5023464 -1.5021883 -1.5012426 -1.5011569 -1.4995715 -1.4994711 -1.4986826 -1.4983314 -1.4966251 -1.4964480 -0.1202778 -0.0543584 0.0514865 0.0614371 0.2271209 0.2883506 0.3120071 0.3204560 0.3762600 0.4225401 0.4374788 0.4399331 0.4533228 0.4721788 0.4857895 0.4881039 0.5324105 0.5442382 0.6510084 0.6564120 0.7000927 0.7186063 0.7303000 0.7440314 0.7848823 0.8223979 0.8747348 0.9208805 1.1605856 1.1980462 1.2476692 1.2602062 1.2959506 1.3022779 1.3588817 1.4247406 1.4362186 1.4518509 1.5281972 1.5468038 1.5657617 1.6104198 1.6221339 1.6299655 1.6364013 1.6601369 1.6822616 1.7147846 1.8070124 1.8304538 1.8552410 1.8806340 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3811.111 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 1988.406 Mflops Seclr4(Backtransform (CPU)) : 0.010 1127.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.45099 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142229 -6.5142157 -6.5142141 -6.5141993 -6.5119907 -6.5119884 -6.5116579 -6.5116499 -6.5045382 -6.5045349 -6.5045211 -6.5045053 -5.7618540 -5.7618533 -3.3048917 -3.3048905 -3.2771148 -3.2771147 -3.2564213 -3.2564200 -1.5120630 -1.5119055 -1.5103112 -1.5102553 -1.5079589 -1.5074747 -1.5047345 -1.5046246 -1.5045345 -1.5045111 -1.5023454 -1.5021888 -1.5012377 -1.5011530 -1.4995686 -1.4994689 -1.4986808 -1.4983325 -1.4966238 -1.4964488 -0.1198561 -0.0546172 0.0516835 0.0615340 0.2272524 0.2878571 0.3119048 0.3202382 0.3766613 0.4228435 0.4375358 0.4396530 0.4532007 0.4719458 0.4857743 0.4880655 0.5325047 0.5441939 0.6510498 0.6563908 0.7003750 0.7187010 0.7305007 0.7438246 0.7846010 0.8219486 0.8747814 0.9204379 1.1609845 1.1984978 1.2471079 1.2603777 1.2962239 1.3019888 1.3592092 1.4243506 1.4358119 1.4513686 1.5285246 1.5470615 1.5661508 1.6101109 1.6221310 1.6296426 1.6367127 1.6603604 1.6819121 1.7144869 1.8067610 1.8300117 1.8552177 1.8803503 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2858.333 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4287.500 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1905.556 Mflops Seclr4(Backtransform (CPU)) : 0.010 1127.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.45154 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142229 -6.5142158 -6.5142142 -6.5141993 -6.5119907 -6.5119884 -6.5116579 -6.5116498 -6.5045382 -6.5045349 -6.5045210 -6.5045054 -5.7618540 -5.7618533 -3.3048923 -3.3048912 -3.2771147 -3.2771147 -3.2564213 -3.2564200 -1.5120630 -1.5119078 -1.5103094 -1.5102540 -1.5079591 -1.5074765 -1.5047352 -1.5046249 -1.5045368 -1.5045136 -1.5023444 -1.5021893 -1.5012328 -1.5011491 -1.4995657 -1.4994668 -1.4986790 -1.4983336 -1.4966225 -1.4964495 -0.1194346 -0.0548779 0.0518792 0.0616294 0.2273869 0.2873647 0.3118035 0.3200221 0.3770623 0.4231468 0.4375931 0.4393718 0.4530790 0.4717121 0.4857594 0.4880273 0.5325985 0.5441495 0.6510910 0.6563696 0.7006581 0.7187960 0.7306983 0.7436188 0.7843241 0.8214999 0.8748305 0.9199969 1.1613845 1.1989499 1.2465474 1.2605405 1.2964947 1.3017075 1.3595372 1.4239606 1.4354091 1.4508883 1.5288517 1.5473176 1.5665408 1.6098042 1.6221227 1.6293161 1.6370237 1.6605886 1.6815662 1.7141889 1.8065134 1.8295715 1.8551962 1.8800679 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 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) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3811.111 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1905.556 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.45209 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142230 -6.5142159 -6.5142143 -6.5141994 -6.5119907 -6.5119884 -6.5116579 -6.5116498 -6.5045382 -6.5045349 -6.5045209 -6.5045055 -5.7618539 -5.7618533 -3.3048930 -3.3048918 -3.2771147 -3.2771146 -3.2564212 -3.2564199 -1.5120629 -1.5119101 -1.5103075 -1.5102527 -1.5079594 -1.5074783 -1.5047359 -1.5046252 -1.5045390 -1.5045161 -1.5023434 -1.5021898 -1.5012280 -1.5011453 -1.4995628 -1.4994647 -1.4986771 -1.4983347 -1.4966211 -1.4964502 -0.1190132 -0.0551404 0.0520738 0.0617232 0.2275243 0.2868735 0.3117034 0.3198078 0.3774631 0.4234499 0.4376508 0.4390895 0.4529576 0.4714778 0.4857449 0.4879894 0.5326918 0.5441048 0.6511321 0.6563482 0.7009420 0.7188914 0.7308927 0.7434141 0.7840516 0.8210518 0.8748821 0.9195578 1.1617855 1.1994025 1.2459877 1.2606944 1.2967628 1.3014343 1.3598658 1.4235706 1.4350101 1.4504099 1.5291787 1.5475724 1.5669314 1.6094996 1.6221088 1.6289865 1.6373342 1.6608212 1.6812240 1.7138906 1.8062694 1.8291333 1.8551765 1.8797868 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 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) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3811.111 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 1988.406 Mflops Seclr4(Backtransform (CPU)) : 0.010 1127.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.45264 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142231 -6.5142160 -6.5142144 -6.5141994 -6.5119907 -6.5119884 -6.5116579 -6.5116498 -6.5045381 -6.5045349 -6.5045208 -6.5045056 -5.7618539 -5.7618532 -3.3048936 -3.3048925 -3.2771146 -3.2771145 -3.2564211 -3.2564199 -1.5120629 -1.5119124 -1.5103057 -1.5102514 -1.5079596 -1.5074801 -1.5047365 -1.5046255 -1.5045413 -1.5045185 -1.5023424 -1.5021903 -1.5012233 -1.5011415 -1.4995600 -1.4994626 -1.4986753 -1.4983358 -1.4966198 -1.4964510 -0.1185920 -0.0554047 0.0522671 0.0618155 0.2276647 0.2863835 0.3116044 0.3195953 0.3778636 0.4237529 0.4377088 0.4388062 0.4528367 0.4712429 0.4857308 0.4879518 0.5327848 0.5440600 0.6511730 0.6563268 0.7012268 0.7189872 0.7310839 0.7432104 0.7837838 0.8206045 0.8749361 0.9191204 1.1621876 1.1998555 1.2454288 1.2608391 1.2970283 1.3011694 1.3601949 1.4231807 1.4346151 1.4499334 1.5295056 1.5478255 1.5673229 1.6091974 1.6220893 1.6286538 1.6376443 1.6610579 1.6808854 1.7135920 1.8060293 1.8286972 1.8551587 1.8795069 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 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) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3811.111 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 1988.406 Mflops Seclr4(Backtransform (CPU)) : 0.010 1127.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.45319 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142231 -6.5142160 -6.5142145 -6.5141995 -6.5119907 -6.5119884 -6.5116578 -6.5116498 -6.5045381 -6.5045348 -6.5045207 -6.5045057 -5.7618538 -5.7618532 -3.3048942 -3.3048931 -3.2771146 -3.2771145 -3.2564211 -3.2564198 -1.5120628 -1.5119146 -1.5103040 -1.5102501 -1.5079598 -1.5074819 -1.5047371 -1.5046258 -1.5045435 -1.5045210 -1.5023414 -1.5021908 -1.5012186 -1.5011378 -1.4995571 -1.4994605 -1.4986735 -1.4983370 -1.4966185 -1.4964517 -0.1181709 -0.0556709 0.0524592 0.0619062 0.2278081 0.2858947 0.3115066 0.3193845 0.3782639 0.4240558 0.4377671 0.4385218 0.4527161 0.4710074 0.4857170 0.4879144 0.5328774 0.5440151 0.6512138 0.6563054 0.7015124 0.7190834 0.7312716 0.7430077 0.7835208 0.8201578 0.8749926 0.9186847 1.1625907 1.2003090 1.2448707 1.2609745 1.2972911 1.3009131 1.3605245 1.4227908 1.4342242 1.4494590 1.5298322 1.5480771 1.5677151 1.6088975 1.6220643 1.6283184 1.6379538 1.6612986 1.6805504 1.7132932 1.8057929 1.8282631 1.8551428 1.8792283 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3811.111 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 1988.406 Mflops Seclr4(Backtransform (CPU)) : 0.010 1127.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.45374 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142232 -6.5142161 -6.5142145 -6.5141995 -6.5119907 -6.5119884 -6.5116578 -6.5116497 -6.5045381 -6.5045348 -6.5045206 -6.5045058 -5.7618538 -5.7618532 -3.3048948 -3.3048937 -3.2771145 -3.2771144 -3.2564210 -3.2564198 -1.5120627 -1.5119169 -1.5103022 -1.5102488 -1.5079600 -1.5074836 -1.5047378 -1.5046261 -1.5045458 -1.5045234 -1.5023404 -1.5021913 -1.5012139 -1.5011341 -1.4995544 -1.4994585 -1.4986717 -1.4983381 -1.4966172 -1.4964524 -0.1177500 -0.0559388 0.0526500 0.0619954 0.2279544 0.2854071 0.3114099 0.3191756 0.3786640 0.4243585 0.4378257 0.4382363 0.4525960 0.4707713 0.4857035 0.4878773 0.5329695 0.5439699 0.6512545 0.6562839 0.7017988 0.7191800 0.7314557 0.7428060 0.7832626 0.8197118 0.8750515 0.9182508 1.1629949 1.2007629 1.2443134 1.2611001 1.2975510 1.3006655 1.3608546 1.4224009 1.4338372 1.4489867 1.5301586 1.5483270 1.5681080 1.6085999 1.6220336 1.6279804 1.6382628 1.6615431 1.6802191 1.7129941 1.8055603 1.8278311 1.8551288 1.8789510 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3811.111 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 1988.406 Mflops Seclr4(Backtransform (CPU)) : 0.010 1127.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.45430 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142233 -6.5142162 -6.5142146 -6.5141996 -6.5119907 -6.5119884 -6.5116578 -6.5116497 -6.5045380 -6.5045348 -6.5045206 -6.5045059 -5.7618538 -5.7618532 -3.3048954 -3.3048943 -3.2771145 -3.2771144 -3.2564210 -3.2564197 -1.5120626 -1.5119191 -1.5103004 -1.5102476 -1.5079602 -1.5074854 -1.5047384 -1.5046263 -1.5045480 -1.5045258 -1.5023394 -1.5021918 -1.5012093 -1.5011304 -1.4995516 -1.4994565 -1.4986699 -1.4983392 -1.4966159 -1.4964532 -0.1173293 -0.0562085 0.0528396 0.0620830 0.2281036 0.2849207 0.3113143 0.3189684 0.3790638 0.4246610 0.4378847 0.4379498 0.4524762 0.4705345 0.4856904 0.4878404 0.5330613 0.5439246 0.6512950 0.6562623 0.7020859 0.7192770 0.7316362 0.7426054 0.7830094 0.8192664 0.8751129 0.9178187 1.1634001 1.2012172 1.2437568 1.2612159 1.2978082 1.3004269 1.3611853 1.4220111 1.4334545 1.4485164 1.5304848 1.5485752 1.5685016 1.6083049 1.6219973 1.6276401 1.6385712 1.6617911 1.6798915 1.7126947 1.8053316 1.8274012 1.8551166 1.8786750 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 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) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3811.111 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 1988.406 Mflops Seclr4(Backtransform (CPU)) : 0.010 1127.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.45485 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142234 -6.5142163 -6.5142147 -6.5141996 -6.5119907 -6.5119884 -6.5116578 -6.5116497 -6.5045380 -6.5045347 -6.5045205 -6.5045060 -5.7618537 -5.7618531 -3.3048960 -3.3048949 -3.2771144 -3.2771143 -3.2564209 -3.2564197 -1.5120625 -1.5119214 -1.5102987 -1.5102464 -1.5079604 -1.5074871 -1.5047389 -1.5046265 -1.5045502 -1.5045282 -1.5023384 -1.5021923 -1.5012047 -1.5011268 -1.4995489 -1.4994545 -1.4986682 -1.4983403 -1.4966146 -1.4964539 -0.1169088 -0.0564800 0.0530279 0.0621690 0.2282557 0.2844355 0.3112199 0.3187631 0.3794633 0.4249635 0.4376622 0.4379439 0.4523569 0.4702972 0.4856777 0.4878038 0.5331527 0.5438791 0.6513353 0.6562407 0.7023739 0.7193744 0.7318128 0.7424058 0.7827613 0.8188218 0.8751768 0.9173884 1.1638063 1.2016719 1.2432011 1.2613214 1.2980624 1.3001975 1.3615165 1.4216214 1.4330759 1.4480483 1.5308107 1.5488215 1.5688959 1.6080124 1.6219552 1.6272977 1.6388791 1.6620424 1.6795675 1.7123950 1.8051068 1.8269735 1.8551064 1.8784003 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4287.500 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1905.556 Mflops Seclr4(Backtransform (CPU)) : 0.010 1127.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.45540 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142234 -6.5142163 -6.5142148 -6.5141996 -6.5119907 -6.5119884 -6.5116578 -6.5116497 -6.5045380 -6.5045347 -6.5045204 -6.5045060 -5.7618537 -5.7618531 -3.3048966 -3.3048955 -3.2771143 -3.2771143 -3.2564209 -3.2564196 -1.5120624 -1.5119236 -1.5102969 -1.5102452 -1.5079605 -1.5074888 -1.5047395 -1.5046267 -1.5045524 -1.5045306 -1.5023374 -1.5021928 -1.5012002 -1.5011233 -1.4995462 -1.4994525 -1.4986664 -1.4983414 -1.4966133 -1.4964547 -0.1164885 -0.0567533 0.0532149 0.0622534 0.2284108 0.2839516 0.3111268 0.3185596 0.3798626 0.4252657 0.4373735 0.4380035 0.4522379 0.4700592 0.4856653 0.4877675 0.5332437 0.5438334 0.6513755 0.6562190 0.7026626 0.7194722 0.7319855 0.7422071 0.7825184 0.8183780 0.8752431 0.9169598 1.1642135 1.2021271 1.2426462 1.2614166 1.2983137 1.2999775 1.3618482 1.4212317 1.4327015 1.4475823 1.5311364 1.5490659 1.5692909 1.6077226 1.6219075 1.6269533 1.6391864 1.6622970 1.6792471 1.7120951 1.8048858 1.8265479 1.8550980 1.8781269 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3811.111 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 1988.406 Mflops Seclr4(Backtransform (CPU)) : 0.010 1127.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.45595 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142235 -6.5142164 -6.5142148 -6.5141997 -6.5119907 -6.5119884 -6.5116577 -6.5116497 -6.5045380 -6.5045347 -6.5045203 -6.5045061 -5.7618536 -5.7618531 -3.3048971 -3.3048961 -3.2771143 -3.2771142 -3.2564208 -3.2564196 -1.5120623 -1.5119258 -1.5102952 -1.5102440 -1.5079607 -1.5074905 -1.5047400 -1.5046269 -1.5045545 -1.5045329 -1.5023364 -1.5021934 -1.5011958 -1.5011198 -1.4995435 -1.4994506 -1.4986646 -1.4983426 -1.4966120 -1.4964554 -0.1160684 -0.0570284 0.0534006 0.0623363 0.2285687 0.2834688 0.3110348 0.3183579 0.3802615 0.4255679 0.4370838 0.4380634 0.4521194 0.4698206 0.4856532 0.4877314 0.5333343 0.5437875 0.6514156 0.6561972 0.7029521 0.7195704 0.7321542 0.7420095 0.7822810 0.8179348 0.8753119 0.9165331 1.1646218 1.2025827 1.2420921 1.2615011 1.2985620 1.2997671 1.3621804 1.4208421 1.4323315 1.4471185 1.5314618 1.5493084 1.5696866 1.6074354 1.6218540 1.6266071 1.6394931 1.6625545 1.6789303 1.7117948 1.8046688 1.8261244 1.8550916 1.8778548 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4287.500 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 1988.406 Mflops Seclr4(Backtransform (CPU)) : 0.020 563.500 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.45650 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142236 -6.5142165 -6.5142149 -6.5141997 -6.5119907 -6.5119884 -6.5116577 -6.5116496 -6.5045379 -6.5045347 -6.5045202 -6.5045062 -5.7618536 -5.7618530 -3.3048977 -3.3048967 -3.2771142 -3.2771142 -3.2564208 -3.2564195 -1.5120621 -1.5119281 -1.5102935 -1.5102428 -1.5079608 -1.5074922 -1.5047405 -1.5046271 -1.5045567 -1.5045353 -1.5023354 -1.5021939 -1.5011914 -1.5011163 -1.4995408 -1.4994487 -1.4986628 -1.4983437 -1.4966107 -1.4964562 -0.1156485 -0.0573051 0.0535850 0.0624176 0.2287296 0.2829874 0.3109440 0.3181581 0.3806602 0.4258698 0.4367931 0.4381236 0.4520012 0.4695814 0.4856415 0.4876956 0.5334246 0.5437415 0.6514556 0.6561754 0.7032423 0.7196691 0.7323187 0.7418128 0.7820490 0.8174924 0.8753831 0.9161081 1.1650312 1.2030387 1.2415388 1.2615748 1.2988073 1.2995666 1.3625132 1.4204526 1.4319658 1.4466570 1.5317870 1.5495488 1.5700829 1.6071510 1.6217947 1.6262593 1.6397991 1.6628150 1.6786172 1.7114943 1.8044558 1.8257032 1.8550870 1.8775840 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3811.111 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 1988.406 Mflops Seclr4(Backtransform (CPU)) : 0.010 1127.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.45705 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142236 -6.5142166 -6.5142150 -6.5141998 -6.5119907 -6.5119884 -6.5116577 -6.5116496 -6.5045379 -6.5045346 -6.5045201 -6.5045063 -5.7618536 -5.7618530 -3.3048983 -3.3048972 -3.2771142 -3.2771141 -3.2564207 -3.2564195 -1.5120619 -1.5119303 -1.5102918 -1.5102417 -1.5079609 -1.5074938 -1.5047410 -1.5046272 -1.5045588 -1.5045376 -1.5023344 -1.5021944 -1.5011870 -1.5011129 -1.4995382 -1.4994468 -1.4986610 -1.4983448 -1.4966094 -1.4964569 -0.1152288 -0.0575837 0.0537681 0.0624972 0.2288933 0.2825071 0.3108544 0.3179601 0.3810586 0.4261716 0.4365012 0.4381842 0.4518835 0.4693416 0.4856301 0.4876600 0.5335144 0.5436952 0.6514954 0.6561535 0.7035332 0.7197681 0.7324788 0.7416172 0.7818227 0.8170508 0.8754569 0.9156849 1.1654415 1.2034951 1.2409863 1.2616374 1.2990495 1.2993760 1.3628465 1.4200632 1.4316046 1.4461978 1.5321118 1.5497871 1.5704799 1.6068695 1.6217297 1.6259101 1.6401046 1.6630781 1.6783077 1.7111935 1.8042468 1.8252843 1.8550844 1.8773145 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2858.333 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4287.500 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 1988.406 Mflops Seclr4(Backtransform (CPU)) : 0.010 1127.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.45760 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142237 -6.5142166 -6.5142151 -6.5141998 -6.5119908 -6.5119884 -6.5116577 -6.5116496 -6.5045379 -6.5045346 -6.5045200 -6.5045064 -5.7618535 -5.7618530 -3.3048988 -3.3048978 -3.2771141 -3.2771141 -3.2564207 -3.2564194 -1.5120617 -1.5119325 -1.5102901 -1.5102406 -1.5079610 -1.5074955 -1.5047415 -1.5046273 -1.5045609 -1.5045399 -1.5023334 -1.5021950 -1.5011827 -1.5011096 -1.4995356 -1.4994450 -1.4986592 -1.4983459 -1.4966081 -1.4964577 -0.1148093 -0.0578639 0.0539500 0.0625753 0.2290599 0.2820282 0.3107661 0.3177639 0.3814568 0.4264733 0.4362084 0.4382450 0.4517662 0.4691013 0.4856191 0.4876247 0.5336038 0.5436488 0.6515350 0.6561315 0.7038248 0.7198675 0.7326345 0.7414225 0.7816022 0.8166099 0.8755331 0.9152636 1.1658529 1.2039519 1.2404346 1.2616888 1.2991955 1.2992885 1.3631803 1.4196738 1.4312478 1.4457409 1.5324364 1.5500232 1.5708774 1.6065909 1.6216588 1.6255595 1.6404093 1.6633439 1.6780018 1.7108924 1.8040417 1.8248675 1.8550837 1.8770464 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 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) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3811.111 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 1988.406 Mflops Seclr4(Backtransform (CPU)) : 0.010 1127.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.45815 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142238 -6.5142167 -6.5142151 -6.5141998 -6.5119908 -6.5119884 -6.5116577 -6.5116496 -6.5045378 -6.5045346 -6.5045199 -6.5045065 -5.7618535 -5.7618530 -3.3048994 -3.3048984 -3.2771141 -3.2771140 -3.2564207 -3.2564194 -1.5120615 -1.5119346 -1.5102885 -1.5102395 -1.5079610 -1.5074971 -1.5047420 -1.5046274 -1.5045631 -1.5045422 -1.5023324 -1.5021955 -1.5011785 -1.5011062 -1.4995331 -1.4994432 -1.4986574 -1.4983471 -1.4966069 -1.4964584 -0.1143901 -0.0581459 0.0541304 0.0626517 0.2292293 0.2815504 0.3106791 0.3175696 0.3818546 0.4267747 0.4359145 0.4383062 0.4516492 0.4688603 0.4856084 0.4875896 0.5336929 0.5436022 0.6515745 0.6561095 0.7041171 0.7199673 0.7327856 0.7412288 0.7813876 0.8161698 0.8756118 0.9148440 1.1662653 1.2044091 1.2398837 1.2617288 1.2990254 1.2995243 1.3635146 1.4192846 1.4308956 1.4452864 1.5327606 1.5502570 1.5712756 1.6063153 1.6215822 1.6252078 1.6407134 1.6636121 1.6776994 1.7105911 1.8038408 1.8244531 1.8550850 1.8767796 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4287.500 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1905.556 Mflops Seclr4(Backtransform (CPU)) : 0.010 1127.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.45870 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142238 -6.5142168 -6.5142152 -6.5141999 -6.5119908 -6.5119884 -6.5116577 -6.5116495 -6.5045378 -6.5045346 -6.5045198 -6.5045066 -5.7618535 -5.7618529 -3.3048999 -3.3048989 -3.2771140 -3.2771140 -3.2564206 -3.2564194 -1.5120613 -1.5119368 -1.5102868 -1.5102384 -1.5079611 -1.5074987 -1.5047424 -1.5046275 -1.5045651 -1.5045444 -1.5023314 -1.5021960 -1.5011743 -1.5011030 -1.4995305 -1.4994414 -1.4986556 -1.4983482 -1.4966056 -1.4964592 -0.1139710 -0.0584295 0.0543096 0.0627266 0.2294016 0.2810740 0.3105933 0.3173772 0.3822521 0.4270761 0.4356196 0.4383677 0.4515327 0.4686187 0.4855981 0.4875549 0.5337816 0.5435554 0.6516139 0.6560874 0.7044101 0.7200675 0.7329320 0.7410360 0.7811790 0.8157306 0.8756929 0.9144263 1.1666787 1.2048666 1.2393336 1.2617572 1.2988656 1.2997568 1.3638494 1.4188954 1.4305481 1.4448342 1.5330844 1.5504884 1.5716744 1.6060429 1.6214998 1.6248551 1.6410167 1.6638826 1.6774006 1.7102894 1.8036439 1.8240410 1.8550881 1.8765141 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 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) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3876.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1938.409 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.917 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.45925 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142252 -6.5142249 -6.5142177 -6.5142055 -6.5119910 -6.5119891 -6.5116603 -6.5116514 -6.5045402 -6.5045345 -6.5045210 -6.5045077 -5.7618534 -5.7618531 -3.3049013 -3.3049005 -3.2771142 -3.2771139 -3.2564206 -3.2564201 -1.5120672 -1.5119544 -1.5102999 -1.5102523 -1.5079935 -1.5075520 -1.5047429 -1.5047104 -1.5046560 -1.5046029 -1.5023385 -1.5022148 -1.5012236 -1.5011178 -1.4995396 -1.4994745 -1.4986612 -1.4983683 -1.4966047 -1.4964787 -0.1135522 -0.0587156 0.0544871 0.0627998 0.2295767 0.2805981 0.3105052 0.3171847 0.3826492 0.4273772 0.4353233 0.4384265 0.4514084 0.4683743 0.4855740 0.4875182 0.5338694 0.5435078 0.6516477 0.6560644 0.7047036 0.7201681 0.7330652 0.7408351 0.7809760 0.8152897 0.8757763 0.9140098 1.1670921 1.2053244 1.2387807 1.2617737 1.2987135 1.2999859 1.3641797 1.4185058 1.4302051 1.4443845 1.5333885 1.5507074 1.5720735 1.6057602 1.6214116 1.6244411 1.6413066 1.6641349 1.6770373 1.7099847 1.8034307 1.8236158 1.8550786 1.8762273 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4361.421 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1938.409 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.917 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.45980 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142252 -6.5142250 -6.5142177 -6.5142055 -6.5119910 -6.5119891 -6.5116603 -6.5116513 -6.5045402 -6.5045345 -6.5045209 -6.5045078 -5.7618534 -5.7618530 -3.3049018 -3.3049010 -3.2771141 -3.2771139 -3.2564206 -3.2564201 -1.5120670 -1.5119567 -1.5102982 -1.5102513 -1.5079936 -1.5075537 -1.5047433 -1.5047106 -1.5046582 -1.5046053 -1.5023376 -1.5022153 -1.5012194 -1.5011147 -1.4995371 -1.4994729 -1.4986594 -1.4983695 -1.4966034 -1.4964795 -0.1131337 -0.0590026 0.0546635 0.0628714 0.2297546 0.2801242 0.3104220 0.3169960 0.3830461 0.4276781 0.4350263 0.4384886 0.4512927 0.4681315 0.4855643 0.4874840 0.5339574 0.5434606 0.6516868 0.6560422 0.7049979 0.7202691 0.7332017 0.7406442 0.7807799 0.8148520 0.8758624 0.9135957 1.1675075 1.2057827 1.2382322 1.2617786 1.2985749 1.3002118 1.3645155 1.4181168 1.4298669 1.4439373 1.5337114 1.5509336 1.5724734 1.6054943 1.6213175 1.6240866 1.6416084 1.6644101 1.6767452 1.7096825 1.8032423 1.8232085 1.8550856 1.8759645 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3876.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1938.409 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.917 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.46035 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142253 -6.5142251 -6.5142178 -6.5142056 -6.5119910 -6.5119891 -6.5116602 -6.5116513 -6.5045401 -6.5045345 -6.5045208 -6.5045079 -5.7618534 -5.7618530 -3.3049023 -3.3049015 -3.2771141 -3.2771138 -3.2564205 -3.2564200 -1.5120667 -1.5119589 -1.5102965 -1.5102503 -1.5079937 -1.5075553 -1.5047437 -1.5047109 -1.5046604 -1.5046076 -1.5023366 -1.5022159 -1.5012153 -1.5011116 -1.4995347 -1.4994713 -1.4986577 -1.4983706 -1.4966021 -1.4964803 -0.1127154 -0.0592913 0.0548387 0.0629413 0.2299354 0.2796516 0.3103400 0.3168092 0.3834427 0.4279789 0.4347283 0.4385511 0.4511774 0.4678881 0.4855549 0.4874500 0.5340449 0.5434133 0.6517258 0.6560199 0.7052928 0.7203706 0.7333330 0.7404542 0.7805903 0.8144152 0.8759509 0.9131835 1.1679240 1.2062414 1.2376846 1.2617715 1.2984469 1.3004342 1.3648519 1.4177280 1.4295336 1.4434927 1.5340339 1.5511572 1.5728738 1.6052319 1.6212177 1.6237315 1.6419095 1.6646874 1.6764566 1.7093801 1.8030579 1.8228036 1.8550945 1.8757031 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 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) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4984.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2907.614 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.46090 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142254 -6.5142252 -6.5142179 -6.5142056 -6.5119910 -6.5119891 -6.5116602 -6.5116513 -6.5045401 -6.5045345 -6.5045208 -6.5045080 -5.7618533 -5.7618530 -3.3049029 -3.3049020 -3.2771140 -3.2771138 -3.2564205 -3.2564200 -1.5120665 -1.5119611 -1.5102949 -1.5102494 -1.5079938 -1.5075569 -1.5047441 -1.5047110 -1.5046626 -1.5046099 -1.5023356 -1.5022164 -1.5012113 -1.5011086 -1.4995323 -1.4994697 -1.4986560 -1.4983718 -1.4966008 -1.4964812 -0.1122974 -0.0595817 0.0550124 0.0630096 0.2301189 0.2791804 0.3102594 0.3166243 0.3838390 0.4282795 0.4344292 0.4386138 0.4510625 0.4676442 0.4855459 0.4874162 0.5341321 0.5433657 0.6517646 0.6559975 0.7055883 0.7204724 0.7334591 0.7402652 0.7804072 0.8139793 0.8760420 0.9127731 1.1683414 1.2067004 1.2371377 1.2617525 1.2983296 1.3006531 1.3651888 1.4173393 1.4292051 1.4430505 1.5343560 1.5513780 1.5732748 1.6049729 1.6211120 1.6233759 1.6422097 1.6649666 1.6761714 1.7090773 1.8028778 1.8224011 1.8551054 1.8754430 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2907.614 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.917 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.46145 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142254 -6.5142252 -6.5142179 -6.5142057 -6.5119910 -6.5119891 -6.5116602 -6.5116513 -6.5045401 -6.5045344 -6.5045207 -6.5045081 -5.7618533 -5.7618530 -3.3049034 -3.3049025 -3.2771140 -3.2771137 -3.2564204 -3.2564200 -1.5120662 -1.5119633 -1.5102933 -1.5102485 -1.5079939 -1.5075585 -1.5047445 -1.5047112 -1.5046647 -1.5046122 -1.5023347 -1.5022170 -1.5012073 -1.5011056 -1.4995299 -1.4994682 -1.4986542 -1.4983730 -1.4965996 -1.4964820 -0.1118796 -0.0598737 0.0551848 0.0630762 0.2303053 0.2787104 0.3101801 0.3164413 0.3842350 0.4285799 0.4341292 0.4386769 0.4509480 0.4673996 0.4855372 0.4873828 0.5342188 0.5433180 0.6518033 0.6559750 0.7058844 0.7205747 0.7335798 0.7400771 0.7802309 0.8135442 0.8761355 0.9123646 1.1687599 1.2071598 1.2365917 1.2617214 1.2982231 1.3008685 1.3655261 1.4169507 1.4288815 1.4426111 1.5346777 1.5515960 1.5736762 1.6047175 1.6210006 1.6230198 1.6425092 1.6652475 1.6758897 1.7087743 1.8027019 1.8220010 1.8551183 1.8751843 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2907.614 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.917 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.46200 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142255 -6.5142253 -6.5142180 -6.5142057 -6.5119910 -6.5119891 -6.5116602 -6.5116513 -6.5045401 -6.5045344 -6.5045206 -6.5045082 -5.7618533 -5.7618530 -3.3049039 -3.3049030 -3.2771139 -3.2771137 -3.2564204 -3.2564199 -1.5120659 -1.5119655 -1.5102917 -1.5102476 -1.5079939 -1.5075601 -1.5047448 -1.5047114 -1.5046669 -1.5046145 -1.5023337 -1.5022175 -1.5012033 -1.5011026 -1.4995276 -1.4994666 -1.4986525 -1.4983742 -1.4965983 -1.4964828 -0.1114621 -0.0601674 0.0553558 0.0631412 0.2304944 0.2782418 0.3101022 0.3162602 0.3846306 0.4288801 0.4338281 0.4387403 0.4508339 0.4671545 0.4855289 0.4873496 0.5343053 0.5432700 0.6518418 0.6559525 0.7061811 0.7206774 0.7336950 0.7398900 0.7800614 0.8131100 0.8762315 0.9119579 1.1691794 1.2076195 1.2360465 1.2616782 1.2981273 1.3010803 1.3658640 1.4165623 1.4285629 1.4421742 1.5349989 1.5518110 1.5740782 1.6044658 1.6208834 1.6226634 1.6428079 1.6655302 1.6756112 1.7084710 1.8025302 1.8216035 1.8551331 1.8749270 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 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) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3876.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2022.688 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.917 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.46256 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142255 -6.5142254 -6.5142181 -6.5142057 -6.5119911 -6.5119891 -6.5116602 -6.5116513 -6.5045401 -6.5045344 -6.5045205 -6.5045083 -5.7618532 -5.7618529 -3.3049044 -3.3049035 -3.2771139 -3.2771136 -3.2564204 -3.2564199 -1.5120656 -1.5119677 -1.5102901 -1.5102467 -1.5079940 -1.5075617 -1.5047451 -1.5047115 -1.5046690 -1.5046167 -1.5023327 -1.5022180 -1.5011994 -1.5010997 -1.4995252 -1.4994651 -1.4986507 -1.4983754 -1.4965970 -1.4964837 -0.1110449 -0.0604627 0.0555254 0.0632046 0.2306863 0.2777745 0.3100256 0.3160811 0.3850259 0.4291802 0.4335261 0.4388040 0.4507202 0.4669088 0.4855209 0.4873167 0.5343913 0.5432219 0.6518802 0.6559299 0.7064783 0.7207805 0.7338046 0.7397038 0.7798988 0.8126767 0.8763299 0.9115531 1.1695999 1.2080795 1.2355021 1.2616229 1.2980422 1.3012885 1.3662024 1.4161740 1.4282494 1.4417401 1.5353196 1.5520230 1.5744806 1.6042178 1.6207604 1.6223068 1.6431057 1.6658146 1.6753361 1.7081673 1.8023629 1.8212084 1.8551498 1.8746711 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3943.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3943.277 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1971.638 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.46311 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142262 -6.5142257 -6.5142257 -6.5142255 -6.5119911 -6.5119910 -6.5116602 -6.5116589 -6.5045403 -6.5045397 -6.5045211 -6.5045090 -5.7618535 -5.7618529 -3.3049056 -3.3049050 -3.2771139 -3.2771137 -3.2564203 -3.2564200 -1.5121357 -1.5119701 -1.5103178 -1.5102571 -1.5079995 -1.5078549 -1.5047989 -1.5047591 -1.5046762 -1.5046244 -1.5023371 -1.5022276 -1.5011981 -1.5011395 -1.4995365 -1.4994768 -1.4986505 -1.4984429 -1.4966254 -1.4964886 -0.1106280 -0.0607607 0.0556936 0.0632661 0.2308805 0.2773085 0.3099482 0.3159038 0.3854204 0.4294799 0.4332230 0.4388680 0.4506008 0.4666623 0.4855082 0.4872828 0.5344741 0.5431733 0.6519183 0.6558995 0.7067609 0.7208836 0.7339081 0.7395092 0.7797433 0.8122441 0.8764306 0.9111501 1.1700202 1.2085366 1.2349577 1.2615551 1.2979667 1.3014805 1.3665413 1.4157858 1.4279301 1.4413082 1.5356394 1.5522317 1.5748599 1.6039720 1.6206309 1.6219464 1.6433756 1.6660982 1.6750151 1.7076993 1.8021997 1.8207848 1.8551531 1.8744155 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2957.458 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3943.277 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2057.362 Mflops Seclr4(Backtransform (CPU)) : 0.020 576.454 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.46366 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142263 -6.5142258 -6.5142258 -6.5142255 -6.5119911 -6.5119910 -6.5116602 -6.5116589 -6.5045403 -6.5045397 -6.5045211 -6.5045091 -5.7618535 -5.7618529 -3.3049061 -3.3049054 -3.2771138 -3.2771137 -3.2564203 -3.2564199 -1.5121355 -1.5119722 -1.5103162 -1.5102563 -1.5079996 -1.5078571 -1.5047992 -1.5047593 -1.5046783 -1.5046266 -1.5023361 -1.5022282 -1.5011943 -1.5011366 -1.4995342 -1.4994754 -1.4986488 -1.4984443 -1.4966242 -1.4964895 -0.1102114 -0.0610592 0.0558604 0.0633261 0.2310779 0.2768439 0.3098744 0.3157285 0.3858150 0.4297795 0.4329189 0.4389323 0.4504878 0.4664155 0.4855008 0.4872504 0.5345594 0.5431248 0.6519564 0.6558767 0.7070592 0.7209876 0.7340061 0.7393248 0.7795950 0.8118126 0.8765339 0.9107490 1.1704427 1.2089973 1.2344149 1.2614757 1.2979029 1.3016811 1.3668808 1.4153978 1.4276269 1.4408796 1.5359591 1.5524373 1.5752630 1.6037320 1.6204963 1.6215896 1.6436715 1.6663856 1.6747465 1.7073952 1.8020409 1.8203951 1.8551735 1.8741623 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3943.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3943.277 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1971.638 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.46421 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142263 -6.5142258 -6.5142258 -6.5142256 -6.5119911 -6.5119910 -6.5116602 -6.5116589 -6.5045403 -6.5045397 -6.5045210 -6.5045092 -5.7618534 -5.7618529 -3.3049065 -3.3049059 -3.2771138 -3.2771136 -3.2564203 -3.2564199 -1.5121352 -1.5119744 -1.5103145 -1.5102555 -1.5079996 -1.5078592 -1.5047994 -1.5047595 -1.5046804 -1.5046289 -1.5023352 -1.5022289 -1.5011906 -1.5011338 -1.4995318 -1.4994740 -1.4986470 -1.4984457 -1.4966230 -1.4964903 -0.1097950 -0.0613593 0.0560257 0.0633844 0.2312781 0.2763806 0.3098019 0.3155551 0.3862093 0.4300790 0.4326138 0.4389970 0.4503753 0.4661680 0.4854938 0.4872182 0.5346443 0.5430760 0.6519943 0.6558539 0.7073580 0.7210919 0.7340979 0.7391413 0.7794541 0.8113821 0.8766398 0.9103498 1.1708662 1.2094583 1.2338730 1.2613843 1.2978495 1.3018779 1.3672207 1.4150099 1.4273289 1.4404538 1.5362783 1.5526394 1.5756665 1.6034960 1.6203561 1.6212328 1.6439666 1.6666744 1.6744811 1.7070909 1.8018865 1.8200079 1.8551958 1.8739105 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2783.489 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.46476 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142264 -6.5142259 -6.5142259 -6.5142257 -6.5119911 -6.5119910 -6.5116601 -6.5116589 -6.5045402 -6.5045397 -6.5045209 -6.5045093 -5.7618534 -5.7618529 -3.3049070 -3.3049064 -3.2771137 -3.2771136 -3.2564202 -3.2564199 -1.5121350 -1.5119765 -1.5103129 -1.5102547 -1.5079995 -1.5078614 -1.5047997 -1.5047597 -1.5046824 -1.5046310 -1.5023342 -1.5022295 -1.5011869 -1.5011310 -1.4995295 -1.4994726 -1.4986453 -1.4984471 -1.4966219 -1.4964912 -0.1093790 -0.0616610 0.0561897 0.0634411 0.2314810 0.2759187 0.3097309 0.3153836 0.3866032 0.4303782 0.4323078 0.4390620 0.4502632 0.4659200 0.4854871 0.4871864 0.5347288 0.5430271 0.6520322 0.6558310 0.7076573 0.7211967 0.7341837 0.7389587 0.7793206 0.8109526 0.8767481 0.9099525 1.1712907 1.2099195 1.2333319 1.2612809 1.2978065 1.3020708 1.3675611 1.4146222 1.4270362 1.4400308 1.5365968 1.5528381 1.5760705 1.6032643 1.6202101 1.6208762 1.6442608 1.6669646 1.6742188 1.7067862 1.8017364 1.8196234 1.8552201 1.8736601 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2783.489 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 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142264 -6.5142260 -6.5142259 -6.5142257 -6.5119911 -6.5119910 -6.5116601 -6.5116589 -6.5045402 -6.5045396 -6.5045208 -6.5045094 -5.7618534 -5.7618528 -3.3049074 -3.3049069 -3.2771137 -3.2771135 -3.2564202 -3.2564198 -1.5121347 -1.5119787 -1.5103113 -1.5102539 -1.5079995 -1.5078635 -1.5047999 -1.5047599 -1.5046844 -1.5046332 -1.5023333 -1.5022302 -1.5011833 -1.5011283 -1.4995273 -1.4994712 -1.4986436 -1.4984485 -1.4966207 -1.4964920 -0.1089632 -0.0619643 0.0563522 0.0634960 0.2316865 0.2754582 0.3096612 0.3152141 0.3869968 0.4306772 0.4320007 0.4391274 0.4501515 0.4656714 0.4854808 0.4871548 0.5348130 0.5429780 0.6520698 0.6558080 0.7079571 0.7213019 0.7342633 0.7387769 0.7791947 0.8105240 0.8768589 0.9095571 1.1717162 1.2103811 1.2327916 1.2611658 1.2977738 1.3022599 1.3679020 1.4142347 1.4267489 1.4396108 1.5369148 1.5530332 1.5764748 1.6030369 1.6200586 1.6205197 1.6445540 1.6672561 1.6739595 1.7064813 1.8015907 1.8192416 1.8552464 1.8734111 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2957.458 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.46586 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142265 -6.5142260 -6.5142260 -6.5142258 -6.5119911 -6.5119910 -6.5116601 -6.5116590 -6.5045402 -6.5045396 -6.5045207 -6.5045095 -5.7618533 -5.7618528 -3.3049079 -3.3049073 -3.2771136 -3.2771135 -3.2564201 -3.2564198 -1.5121345 -1.5119808 -1.5103098 -1.5102532 -1.5079995 -1.5078656 -1.5048001 -1.5047600 -1.5046864 -1.5046354 -1.5023323 -1.5022308 -1.5011797 -1.5011256 -1.4995250 -1.4994699 -1.4986419 -1.4984499 -1.4966195 -1.4964929 -0.1085478 -0.0622691 0.0565133 0.0635493 0.2318948 0.2749991 0.3095930 0.3150466 0.3873900 0.4309761 0.4316927 0.4391930 0.4500402 0.4654222 0.4854747 0.4871235 0.5348968 0.5429287 0.6521074 0.6557850 0.7082573 0.7214076 0.7343365 0.7385961 0.7790764 0.8100965 0.8769722 0.9091636 1.1721427 1.2108429 1.2322521 1.2610390 1.2977510 1.3024449 1.3682434 1.4138473 1.4264669 1.4391938 1.5372322 1.5532245 1.5768795 1.6028139 1.6199014 1.6201636 1.6448463 1.6675489 1.6737033 1.7061761 1.8014494 1.8188624 1.8552746 1.8731635 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2783.489 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 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142265 -6.5142261 -6.5142260 -6.5142259 -6.5119911 -6.5119910 -6.5116601 -6.5116590 -6.5045402 -6.5045396 -6.5045206 -6.5045095 -5.7618533 -5.7618528 -3.3049083 -3.3049078 -3.2771136 -3.2771135 -3.2564201 -3.2564198 -1.5121342 -1.5119829 -1.5103082 -1.5102525 -1.5079994 -1.5078677 -1.5048003 -1.5047601 -1.5046884 -1.5046375 -1.5023314 -1.5022315 -1.5011761 -1.5011230 -1.4995228 -1.4994686 -1.4986402 -1.4984513 -1.4966183 -1.4964938 -0.1081327 -0.0625754 0.0566729 0.0636008 0.2321058 0.2745413 0.3095263 0.3148810 0.3877829 0.4312747 0.4313836 0.4392590 0.4499294 0.4651725 0.4854691 0.4870924 0.5349802 0.5428792 0.6521448 0.6557618 0.7085580 0.7215137 0.7344032 0.7384161 0.7789659 0.8096699 0.8770879 0.9087720 1.1725702 1.2113050 1.2317135 1.2609007 1.2977382 1.3026260 1.3685853 1.4134601 1.4261905 1.4387798 1.5375489 1.5534121 1.5772846 1.6025955 1.6197386 1.6198078 1.6451376 1.6678428 1.6734500 1.7058706 1.8013125 1.8184859 1.8553049 1.8729173 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2957.458 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.46696 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142265 -6.5142262 -6.5142261 -6.5142260 -6.5119911 -6.5119910 -6.5116601 -6.5116590 -6.5045402 -6.5045396 -6.5045206 -6.5045096 -5.7618533 -5.7618528 -3.3049088 -3.3049082 -3.2771136 -3.2771134 -3.2564201 -3.2564197 -1.5121339 -1.5119850 -1.5103067 -1.5102518 -1.5079993 -1.5078697 -1.5048004 -1.5047602 -1.5046904 -1.5046396 -1.5023304 -1.5022321 -1.5011726 -1.5011204 -1.4995206 -1.4994673 -1.4986385 -1.4984527 -1.4966171 -1.4964946 -0.1077179 -0.0628833 0.0568311 0.0636507 0.2323195 0.2740850 0.3094609 0.3147173 0.3881754 0.4310736 0.4315731 0.4393253 0.4498189 0.4649222 0.4854637 0.4870616 0.5350633 0.5428295 0.6521821 0.6557386 0.7088591 0.7216202 0.7344635 0.7382370 0.7788633 0.8092444 0.8772061 0.9083824 1.1729987 1.2117674 1.2311757 1.2607511 1.2977350 1.3028029 1.3689277 1.4130731 1.4259195 1.4383688 1.5378649 1.5535957 1.5776900 1.6023818 1.6194524 1.6195703 1.6454279 1.6681379 1.6731996 1.7055649 1.8011801 1.8181122 1.8553371 1.8726726 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5069.927 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2957.458 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.46751 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142266 -6.5142262 -6.5142261 -6.5142260 -6.5119911 -6.5119910 -6.5116601 -6.5116590 -6.5045402 -6.5045396 -6.5045205 -6.5045097 -5.7618533 -5.7618528 -3.3049092 -3.3049087 -3.2771135 -3.2771134 -3.2564200 -3.2564197 -1.5121335 -1.5119871 -1.5103051 -1.5102511 -1.5079992 -1.5078718 -1.5048006 -1.5047603 -1.5046924 -1.5046417 -1.5023295 -1.5022328 -1.5011692 -1.5011179 -1.4995184 -1.4994661 -1.4986368 -1.4984541 -1.4966160 -1.4964955 -0.1073035 -0.0631928 0.0569879 0.0636988 0.2325358 0.2736301 0.3093971 0.3145557 0.3885675 0.4307627 0.4318713 0.4393919 0.4497088 0.4646713 0.4854587 0.4870311 0.5351460 0.5427796 0.6522192 0.6557153 0.7091606 0.7217271 0.7345170 0.7380587 0.7787687 0.8088199 0.8773268 0.9079946 1.1734281 1.2122300 1.2306387 1.2605902 1.2977412 1.3029758 1.3692707 1.4126862 1.4256542 1.4379609 1.5381803 1.5537752 1.5780957 1.6021729 1.6190976 1.6193965 1.6457173 1.6684341 1.6729521 1.7052588 1.8010522 1.8177413 1.8553712 1.8724293 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3943.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2957.458 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.46806 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142266 -6.5142263 -6.5142262 -6.5142261 -6.5119911 -6.5119910 -6.5116601 -6.5116590 -6.5045401 -6.5045396 -6.5045204 -6.5045098 -5.7618532 -5.7618527 -3.3049096 -3.3049091 -3.2771135 -3.2771134 -3.2564200 -3.2564197 -1.5121332 -1.5119892 -1.5103036 -1.5102505 -1.5079991 -1.5078738 -1.5048007 -1.5047604 -1.5046943 -1.5046438 -1.5023286 -1.5022335 -1.5011658 -1.5011154 -1.4995163 -1.4994649 -1.4986351 -1.4984555 -1.4966148 -1.4964964 -0.1068894 -0.0635037 0.0571431 0.0637452 0.2327548 0.2731766 0.3093347 0.3143960 0.3889592 0.4304507 0.4321692 0.4394588 0.4495991 0.4644199 0.4854540 0.4870009 0.5352284 0.5427295 0.6522562 0.6556919 0.7094624 0.7218345 0.7345639 0.7378813 0.7786820 0.8083965 0.8774499 0.9076087 1.1738586 1.2126929 1.2301025 1.2604184 1.2977567 1.3031445 1.3696141 1.4122995 1.4253945 1.4375562 1.5384949 1.5539506 1.5785017 1.6019688 1.6187433 1.6192172 1.6460056 1.6687313 1.6727072 1.7049525 1.8009288 1.8173731 1.8554074 1.8721874 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5069.927 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1971.638 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00000 0.46861 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142267 -6.5142263 -6.5142263 -6.5142261 -6.5119911 -6.5119910 -6.5116601 -6.5116590 -6.5045401 -6.5045396 -6.5045203 -6.5045099 -5.7618532 -5.7618527 -3.3049101 -3.3049095 -3.2771134 -3.2771133 -3.2564199 -3.2564196 -1.5121328 -1.5119912 -1.5103021 -1.5102498 -1.5079990 -1.5078758 -1.5048008 -1.5047605 -1.5046963 -1.5046459 -1.5023276 -1.5022341 -1.5011625 -1.5011130 -1.4995142 -1.4994637 -1.4986334 -1.4984569 -1.4966136 -1.4964972 -0.1064757 -0.0638161 0.0572969 0.0637900 0.2329764 0.2727245 0.3092738 0.3142383 0.3893506 0.4301378 0.4324670 0.4395261 0.4494899 0.4641679 0.4854496 0.4869709 0.5353104 0.5426792 0.6522930 0.6556684 0.7097647 0.7219423 0.7346040 0.7377047 0.7786035 0.8079742 0.8775755 0.9072248 1.1742901 1.2131561 1.2295672 1.2602358 1.2977811 1.3033090 1.3699580 1.4119131 1.4251405 1.4371547 1.5388088 1.5541216 1.5789080 1.6017699 1.6183897 1.6190326 1.6462929 1.6690295 1.6724651 1.7046459 1.8008099 1.8170078 1.8554455 1.8719470 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2957.458 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3943.277 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2057.362 Mflops Seclr4(Backtransform (CPU)) : 0.020 576.454 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.46916 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142267 -6.5142264 -6.5142263 -6.5142262 -6.5119911 -6.5119910 -6.5116601 -6.5116590 -6.5045401 -6.5045396 -6.5045202 -6.5045100 -5.7618532 -5.7618527 -3.3049105 -3.3049099 -3.2771134 -3.2771133 -3.2564199 -3.2564196 -1.5121325 -1.5119933 -1.5103006 -1.5102492 -1.5079988 -1.5078778 -1.5048009 -1.5047605 -1.5046982 -1.5046479 -1.5023267 -1.5022348 -1.5011592 -1.5011106 -1.4995121 -1.4994625 -1.4986317 -1.4984583 -1.4966125 -1.4964981 -0.1060623 -0.0641301 0.0574492 0.0638329 0.2332007 0.2722738 0.3092144 0.3140825 0.3897415 0.4298239 0.4327645 0.4395937 0.4493810 0.4639154 0.4854456 0.4869412 0.5353920 0.5426287 0.6523297 0.6556449 0.7100672 0.7220505 0.7346373 0.7375290 0.7785332 0.8075530 0.8777036 0.9068429 1.1747225 1.2136194 1.2290327 1.2600427 1.2978141 1.3034693 1.3703024 1.4115268 1.4248923 1.4367565 1.5391219 1.5542882 1.5793146 1.6015760 1.6180369 1.6188426 1.6465792 1.6693286 1.6722256 1.7043391 1.8006956 1.8166453 1.8554856 1.8717080 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 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) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3943.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3943.277 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1971.638 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.46971 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142268 -6.5142265 -6.5142263 -6.5142263 -6.5119911 -6.5119910 -6.5116600 -6.5116590 -6.5045401 -6.5045396 -6.5045201 -6.5045101 -5.7618532 -5.7618527 -3.3049109 -3.3049103 -3.2771134 -3.2771132 -3.2564199 -3.2564196 -1.5121321 -1.5119953 -1.5102992 -1.5102486 -1.5079986 -1.5078798 -1.5048010 -1.5047605 -1.5047001 -1.5046500 -1.5023258 -1.5022355 -1.5011559 -1.5011082 -1.4995101 -1.4994614 -1.4986300 -1.4984597 -1.4966113 -1.4964990 -0.1056493 -0.0644455 0.0576000 0.0638742 0.2334276 0.2718246 0.3091565 0.3139288 0.3901321 0.4295091 0.4330617 0.4396616 0.4492726 0.4636623 0.4854419 0.4869118 0.5354733 0.5425779 0.6523663 0.6556212 0.7103701 0.7221592 0.7346636 0.7373542 0.7784711 0.8071329 0.8778341 0.9064628 1.1751559 1.2140830 1.2284990 1.2598393 1.2978556 1.3036252 1.3706472 1.4111407 1.4246499 1.4363615 1.5394342 1.5544503 1.5797214 1.6013875 1.6176848 1.6186473 1.6468644 1.6696287 1.6719886 1.7040320 1.8005858 1.8162858 1.8555276 1.8714704 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3943.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3943.277 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1971.638 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.47026 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142268 -6.5142265 -6.5142264 -6.5142263 -6.5119911 -6.5119910 -6.5116600 -6.5116590 -6.5045401 -6.5045396 -6.5045200 -6.5045102 -5.7618531 -5.7618527 -3.3049113 -3.3049108 -3.2771133 -3.2771132 -3.2564198 -3.2564195 -1.5121317 -1.5119974 -1.5102977 -1.5102480 -1.5079985 -1.5078818 -1.5048011 -1.5047605 -1.5047020 -1.5046520 -1.5023248 -1.5022362 -1.5011527 -1.5011059 -1.4995081 -1.4994603 -1.4986283 -1.4984612 -1.4966101 -1.4964999 -0.1052367 -0.0647624 0.0577493 0.0639137 0.2336571 0.2713768 0.3091002 0.3137770 0.3905222 0.4291933 0.4333588 0.4397298 0.4491645 0.4634087 0.4854385 0.4868826 0.5355542 0.5425270 0.6524027 0.6555975 0.7106733 0.7222683 0.7346829 0.7371801 0.7784174 0.8067140 0.8779671 0.9060847 1.1755903 1.2145468 1.2279662 1.2596259 1.2979051 1.3037768 1.3709926 1.4107548 1.4244134 1.4359699 1.5397457 1.5546077 1.5801284 1.6012044 1.6173335 1.6184467 1.6471485 1.6699296 1.6717542 1.7037246 1.8004806 1.8159291 1.8555717 1.8712344 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2957.458 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4436.186 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1971.638 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.47081 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142268 -6.5142266 -6.5142264 -6.5142264 -6.5119911 -6.5119910 -6.5116600 -6.5116590 -6.5045401 -6.5045396 -6.5045200 -6.5045103 -5.7618531 -5.7618526 -3.3049116 -3.3049111 -3.2771133 -3.2771132 -3.2564198 -3.2564195 -1.5121313 -1.5119994 -1.5102963 -1.5102475 -1.5079983 -1.5078838 -1.5048011 -1.5047605 -1.5047038 -1.5046540 -1.5023239 -1.5022368 -1.5011496 -1.5011037 -1.4995061 -1.4994592 -1.4986266 -1.4984626 -1.4966090 -1.4965007 -0.1048244 -0.0650807 0.0578971 0.0639515 0.2338891 0.2709305 0.3090454 0.3136272 0.3909120 0.4288766 0.4336556 0.4397984 0.4490568 0.4631545 0.4854354 0.4868538 0.5356348 0.5424759 0.6524390 0.6555737 0.7109767 0.7223779 0.7346953 0.7370069 0.7783719 0.8062962 0.8781025 0.9057086 1.1760257 1.2150108 1.2274342 1.2594026 1.2979625 1.3039239 1.3713385 1.4103691 1.4241828 1.4355818 1.5400563 1.5547603 1.5805357 1.6010268 1.6169832 1.6182410 1.6474315 1.6702313 1.6715221 1.7034169 1.8003800 1.8155754 1.8556177 1.8709998 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 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) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3943.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3943.277 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1971.638 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.47137 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142269 -6.5142266 -6.5142265 -6.5142264 -6.5119911 -6.5119911 -6.5116600 -6.5116590 -6.5045400 -6.5045396 -6.5045199 -6.5045104 -5.7618531 -5.7618526 -3.3049120 -3.3049115 -3.2771133 -3.2771131 -3.2564198 -3.2564195 -1.5121308 -1.5120014 -1.5102949 -1.5102470 -1.5079980 -1.5078857 -1.5048012 -1.5047605 -1.5047057 -1.5046559 -1.5023230 -1.5022375 -1.5011465 -1.5011015 -1.4995041 -1.4994581 -1.4986249 -1.4984640 -1.4966078 -1.4965016 -0.1044126 -0.0654005 0.0580433 0.0639876 0.2341238 0.2704857 0.3089921 0.3134795 0.3913013 0.4285589 0.4339521 0.4398672 0.4489496 0.4628998 0.4854327 0.4868252 0.5357150 0.5424245 0.6524751 0.6555498 0.7112804 0.7224879 0.7347005 0.7368345 0.7783349 0.8058796 0.8782404 0.9053345 1.1764621 1.2154750 1.2269030 1.2591698 1.2980274 1.3040667 1.3716848 1.4099837 1.4239582 1.4351970 1.5403659 1.5549079 1.5809431 1.6008548 1.6166339 1.6180302 1.6477134 1.6705339 1.6712923 1.7031090 1.8002840 1.8152247 1.8556656 1.8707666 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 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) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2957.458 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4436.186 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1971.638 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.47192 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142269 -6.5142267 -6.5142265 -6.5142265 -6.5119912 -6.5119911 -6.5116600 -6.5116590 -6.5045400 -6.5045396 -6.5045198 -6.5045105 -5.7618530 -5.7618526 -3.3049124 -3.3049119 -3.2771132 -3.2771131 -3.2564197 -3.2564195 -1.5121304 -1.5120034 -1.5102935 -1.5102464 -1.5079978 -1.5078876 -1.5048012 -1.5047604 -1.5047075 -1.5046579 -1.5023221 -1.5022382 -1.5011435 -1.5010993 -1.4995022 -1.4994571 -1.4986232 -1.4984654 -1.4966067 -1.4965025 -0.1040011 -0.0657217 0.0581881 0.0640219 0.2343611 0.2700423 0.3089404 0.3133337 0.3916902 0.4282403 0.4342485 0.4399365 0.4488428 0.4626445 0.4854303 0.4867968 0.5357949 0.5423730 0.6525111 0.6555258 0.7115843 0.7225983 0.7346987 0.7366629 0.7783063 0.8054642 0.8783808 0.9049623 1.1768994 1.2159393 1.2263727 1.2589277 1.2980995 1.3042049 1.3720316 1.4095984 1.4237396 1.4348158 1.5406747 1.5550505 1.5813507 1.6006886 1.6162856 1.6178142 1.6479941 1.6708372 1.6710647 1.7028008 1.8001927 1.8148770 1.8557156 1.8705350 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3943.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3943.277 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1971.638 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.47247 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142270 -6.5142267 -6.5142266 -6.5142266 -6.5119912 -6.5119911 -6.5116600 -6.5116590 -6.5045400 -6.5045395 -6.5045197 -6.5045106 -5.7618530 -5.7618526 -3.3049128 -3.3049123 -3.2771132 -3.2771131 -3.2564197 -3.2564194 -1.5121299 -1.5120054 -1.5102921 -1.5102459 -1.5079976 -1.5078895 -1.5048011 -1.5047603 -1.5047093 -1.5046598 -1.5023211 -1.5022389 -1.5011405 -1.5010972 -1.4995003 -1.4994561 -1.4986215 -1.4984669 -1.4966055 -1.4965034 -0.1035901 -0.0660443 0.0583313 0.0640545 0.2346009 0.2696005 0.3088902 0.3131900 0.3920787 0.4279207 0.4345445 0.4400060 0.4487363 0.4623887 0.4854282 0.4867688 0.5358744 0.5423212 0.6525470 0.6555017 0.7118885 0.7227092 0.7346897 0.7364921 0.7782862 0.8050501 0.8785236 0.9045920 1.1773378 1.2164039 1.2258432 1.2586766 1.2981785 1.3043387 1.3723789 1.4092134 1.4235271 1.4344381 1.5409825 1.5551880 1.5817584 1.6005284 1.6159384 1.6175933 1.6482738 1.6708393 1.6711412 1.7024924 1.8001060 1.8145323 1.8557675 1.8703048 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3943.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3943.277 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1971.638 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.47302 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142270 -6.5142268 -6.5142266 -6.5142266 -6.5119912 -6.5119911 -6.5116600 -6.5116591 -6.5045400 -6.5045395 -6.5045196 -6.5045107 -5.7618530 -5.7618526 -3.3049131 -3.3049127 -3.2771132 -3.2771130 -3.2564197 -3.2564194 -1.5121294 -1.5120073 -1.5102908 -1.5102455 -1.5079973 -1.5078914 -1.5048011 -1.5047602 -1.5047111 -1.5046618 -1.5023202 -1.5022396 -1.5011375 -1.5010952 -1.4994984 -1.4994551 -1.4986198 -1.4984683 -1.4966044 -1.4965043 -0.1031794 -0.0663683 0.0584730 0.0640853 0.2348433 0.2691601 0.3088416 0.3130482 0.3924668 0.4276002 0.4348404 0.4400759 0.4486303 0.4621323 0.4854264 0.4867410 0.5359536 0.5422692 0.6525827 0.6554776 0.7121928 0.7228205 0.7346737 0.7363222 0.7782745 0.8046372 0.8786689 0.9042238 1.1777771 1.2168686 1.2253146 1.2584167 1.2982640 1.3044678 1.3727267 1.4088286 1.4233208 1.4340641 1.5412892 1.5553202 1.5821663 1.6003741 1.6155925 1.6173675 1.6485522 1.6706160 1.6714460 1.7021837 1.8000239 1.8141907 1.8558214 1.8700761 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3943.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3943.277 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2057.362 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.47357 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142270 -6.5142268 -6.5142267 -6.5142267 -6.5119912 -6.5119911 -6.5116600 -6.5116591 -6.5045400 -6.5045395 -6.5045195 -6.5045108 -5.7618530 -5.7618526 -3.3049135 -3.3049130 -3.2771131 -3.2771130 -3.2564196 -3.2564194 -1.5121289 -1.5120093 -1.5102894 -1.5102450 -1.5079970 -1.5078933 -1.5048011 -1.5047601 -1.5047129 -1.5046637 -1.5023193 -1.5022403 -1.5011346 -1.5010932 -1.4994966 -1.4994542 -1.4986182 -1.4984697 -1.4966032 -1.4965052 -0.1027692 -0.0666937 0.0586131 0.0641143 0.2350882 0.2687212 0.3087946 0.3129085 0.3928545 0.4272788 0.4351359 0.4401461 0.4485246 0.4618754 0.4854250 0.4867135 0.5360324 0.5422171 0.6526183 0.6554533 0.7124972 0.7229323 0.7346504 0.7361530 0.7782713 0.8042256 0.8788166 0.9038575 1.1782173 1.2173334 1.2247868 1.2581484 1.2983558 1.3045924 1.3730750 1.4084440 1.4231206 1.4336937 1.5415950 1.5554469 1.5825742 1.6002260 1.6152477 1.6171368 1.6488295 1.6703947 1.6717514 1.7018747 1.7999466 1.8138522 1.8558773 1.8698490 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2957.458 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4436.186 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1971.638 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.47412 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142271 -6.5142269 -6.5142267 -6.5142267 -6.5119912 -6.5119911 -6.5116600 -6.5116591 -6.5045400 -6.5045395 -6.5045194 -6.5045109 -5.7618530 -5.7618525 -3.3049138 -3.3049134 -3.2771131 -3.2771130 -3.2564196 -3.2564194 -1.5121284 -1.5120112 -1.5102881 -1.5102446 -1.5079967 -1.5078951 -1.5048010 -1.5047600 -1.5047146 -1.5046655 -1.5023184 -1.5022410 -1.5011318 -1.5010912 -1.4994947 -1.4994533 -1.4986165 -1.4984712 -1.4966021 -1.4965061 -0.1023594 -0.0670206 0.0587517 0.0641416 0.2353357 0.2682839 0.3087492 0.3127708 0.3932417 0.4269565 0.4354313 0.4402166 0.4484194 0.4616180 0.4854239 0.4866862 0.5361109 0.5421647 0.6526538 0.6554290 0.7128018 0.7230446 0.7346201 0.7359846 0.7782766 0.8038152 0.8789667 0.9034933 1.1786586 1.2177984 1.2242598 1.2578719 1.2984536 1.3047123 1.3734237 1.4080597 1.4229267 1.4333270 1.5418996 1.5555681 1.5829823 1.6000842 1.6149042 1.6169012 1.6491056 1.6701753 1.6720574 1.7015655 1.7998739 1.8135168 1.8559351 1.8696233 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3943.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3943.277 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2057.362 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.47467 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142271 -6.5142269 -6.5142268 -6.5142268 -6.5119912 -6.5119911 -6.5116599 -6.5116591 -6.5045399 -6.5045395 -6.5045193 -6.5045110 -5.7618529 -5.7618525 -3.3049141 -3.3049137 -3.2771131 -3.2771130 -3.2564196 -3.2564193 -1.5121279 -1.5120131 -1.5102868 -1.5102441 -1.5079964 -1.5078970 -1.5048009 -1.5047599 -1.5047164 -1.5046674 -1.5023175 -1.5022417 -1.5011290 -1.5010893 -1.4994930 -1.4994524 -1.4986148 -1.4984726 -1.4966010 -1.4965070 -0.1019500 -0.0673488 0.0588887 0.0641671 0.2355857 0.2678480 0.3087055 0.3126351 0.3936285 0.4266333 0.4357263 0.4402874 0.4483146 0.4613600 0.4854231 0.4866593 0.5361890 0.5421120 0.6526891 0.6554045 0.7131065 0.7231573 0.7345826 0.7358170 0.7782903 0.8034062 0.8791193 0.9031310 1.1791008 1.2182635 1.2237337 1.2575874 1.2985569 1.3048276 1.3737730 1.4076756 1.4227390 1.4329641 1.5422031 1.5556837 1.5833904 1.5999487 1.6145622 1.6166610 1.6493805 1.6699578 1.6723641 1.7012561 1.7998059 1.8131846 1.8559949 1.8693991 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 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) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3943.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3943.277 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1971.638 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.47522 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142271 -6.5142270 -6.5142268 -6.5142268 -6.5119912 -6.5119911 -6.5116599 -6.5116591 -6.5045399 -6.5045395 -6.5045193 -6.5045111 -5.7618529 -5.7618525 -3.3049145 -3.3049141 -3.2771130 -3.2771129 -3.2564196 -3.2564193 -1.5121274 -1.5120151 -1.5102855 -1.5102437 -1.5079961 -1.5078988 -1.5048008 -1.5047597 -1.5047181 -1.5046692 -1.5023165 -1.5022424 -1.5011263 -1.5010875 -1.4994912 -1.4994515 -1.4986132 -1.4984740 -1.4965998 -1.4965079 -0.1015411 -0.0676783 0.0590242 0.0641909 0.2358382 0.2674137 0.3086633 0.3125014 0.3940148 0.4263091 0.4360211 0.4403586 0.4482101 0.4611016 0.4854227 0.4866326 0.5362668 0.5420592 0.6527243 0.6553800 0.7134113 0.7232704 0.7345381 0.7356502 0.7783124 0.8029986 0.8792744 0.9027708 1.1795440 1.2187287 1.2232084 1.2572953 1.2986655 1.3049381 1.3741227 1.4072917 1.4225577 1.4326050 1.5425055 1.5557935 1.5837986 1.5998197 1.6142215 1.6164161 1.6496542 1.6697419 1.6726714 1.7009464 1.7997427 1.8128555 1.8560567 1.8691765 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 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) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3943.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3943.277 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1971.638 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.47577 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142272 -6.5142270 -6.5142269 -6.5142268 -6.5119912 -6.5119911 -6.5116599 -6.5116591 -6.5045399 -6.5045395 -6.5045192 -6.5045112 -5.7618529 -5.7618525 -3.3049148 -3.3049144 -3.2771130 -3.2771129 -3.2564195 -3.2564193 -1.5121268 -1.5120170 -1.5102842 -1.5102433 -1.5079957 -1.5079006 -1.5048007 -1.5047595 -1.5047198 -1.5046711 -1.5023156 -1.5022431 -1.5011236 -1.5010857 -1.4994895 -1.4994507 -1.4986115 -1.4984755 -1.4965987 -1.4965088 -0.1011327 -0.0680092 0.0591580 0.0642129 0.2360931 0.2669809 0.3086228 0.3123698 0.3944007 0.4259840 0.4363156 0.4404301 0.4481061 0.4608425 0.4854225 0.4866062 0.5363443 0.5420062 0.6527593 0.6553554 0.7137161 0.7233840 0.7344865 0.7354841 0.7783430 0.8025923 0.8794319 0.9024125 1.1799881 1.2191940 1.2226840 1.2569958 1.2987792 1.3050439 1.3744728 1.4069081 1.4223827 1.4322498 1.5428067 1.5558974 1.5842068 1.5996974 1.6138823 1.6161666 1.6499266 1.6695278 1.6729792 1.7006364 1.7996842 1.8125297 1.8561204 1.8689553 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3943.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3943.277 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1971.638 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.47632 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142272 -6.5142271 -6.5142269 -6.5142269 -6.5119912 -6.5119911 -6.5116599 -6.5116591 -6.5045399 -6.5045395 -6.5045191 -6.5045113 -5.7618529 -5.7618525 -3.3049151 -3.3049147 -3.2771130 -3.2771129 -3.2564195 -3.2564193 -1.5121262 -1.5120188 -1.5102829 -1.5102430 -1.5079954 -1.5079024 -1.5048006 -1.5047593 -1.5047215 -1.5046729 -1.5023147 -1.5022439 -1.5011210 -1.5010839 -1.4994878 -1.4994499 -1.4986098 -1.4984769 -1.4965975 -1.4965097 -0.1007247 -0.0683415 0.0592903 0.0642331 0.2363506 0.2665497 0.3085839 0.3122401 0.3947861 0.4256580 0.4366099 0.4405020 0.4480025 0.4605830 0.4854227 0.4865801 0.5364214 0.5419529 0.6527942 0.6553307 0.7140210 0.7234981 0.7344278 0.7353189 0.7783819 0.8021874 0.8795918 0.9020563 1.1804332 1.2196594 1.2221604 1.2566891 1.2988975 1.3051449 1.3748235 1.4065247 1.4222142 1.4318985 1.5431066 1.5559954 1.5846149 1.5995817 1.6135447 1.6159126 1.6501978 1.6693152 1.6732875 1.7003262 1.7996304 1.8122072 1.8561861 1.8687357 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2957.458 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4436.186 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1971.638 Mflops Seclr4(Backtransform (CPU)) : 0.020 576.454 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.47687 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142272 -6.5142271 -6.5142270 -6.5142269 -6.5119912 -6.5119911 -6.5116599 -6.5116591 -6.5045399 -6.5045395 -6.5045190 -6.5045114 -5.7618528 -5.7618525 -3.3049154 -3.3049150 -3.2771129 -3.2771128 -3.2564195 -3.2564192 -1.5121256 -1.5120207 -1.5102817 -1.5102426 -1.5079950 -1.5079042 -1.5048004 -1.5047591 -1.5047232 -1.5046747 -1.5023138 -1.5022446 -1.5011184 -1.5010822 -1.4994861 -1.4994491 -1.4986082 -1.4984784 -1.4965964 -1.4965106 -0.1003171 -0.0686750 0.0594211 0.0642516 0.2366105 0.2661201 0.3085467 0.3121126 0.3951711 0.4253312 0.4369039 0.4405741 0.4478992 0.4603230 0.4854232 0.4865542 0.5364982 0.5418994 0.6528290 0.6553059 0.7143258 0.7236126 0.7343622 0.7351544 0.7784291 0.8017840 0.8797542 0.9017021 1.1808793 1.2201249 1.2216376 1.2563756 1.2990201 1.3052411 1.3751746 1.4061416 1.4220521 1.4315513 1.5434052 1.5560872 1.5850231 1.5994729 1.6132087 1.6156541 1.6504678 1.6691041 1.6735964 1.7000158 1.7995814 1.8118879 1.8562537 1.8685176 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 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) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3943.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3943.277 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1971.638 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.47742 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142273 -6.5142272 -6.5142270 -6.5142269 -6.5119912 -6.5119911 -6.5116599 -6.5116591 -6.5045399 -6.5045395 -6.5045189 -6.5045115 -5.7618528 -5.7618525 -3.3049157 -3.3049153 -3.2771129 -3.2771128 -3.2564194 -3.2564192 -1.5121250 -1.5120226 -1.5102805 -1.5102423 -1.5079946 -1.5079060 -1.5048002 -1.5047588 -1.5047248 -1.5046764 -1.5023129 -1.5022453 -1.5011158 -1.5010806 -1.4994845 -1.4994484 -1.4986065 -1.4984798 -1.4965953 -1.4965115 -0.0999100 -0.0690099 0.0595502 0.0642682 0.2368729 0.2656920 0.3085111 0.3119870 0.3955556 0.4250034 0.4371976 0.4406466 0.4477964 0.4600624 0.4854240 0.4865287 0.5365747 0.5418457 0.6528637 0.6552810 0.7146306 0.7237276 0.7342896 0.7349906 0.7784846 0.8013820 0.8799190 0.9013499 1.1813263 1.2205904 1.2211157 1.2560554 1.2991469 1.3053325 1.3755262 1.4057587 1.4218965 1.4312080 1.5437025 1.5561729 1.5854312 1.5993710 1.6128743 1.6153913 1.6507365 1.6688945 1.6739057 1.6997051 1.7995372 1.8115719 1.8563233 1.8683011 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3943.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3943.277 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1971.638 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.47797 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142273 -6.5142272 -6.5142271 -6.5142270 -6.5119912 -6.5119911 -6.5116599 -6.5116591 -6.5045399 -6.5045395 -6.5045188 -6.5045115 -5.7618528 -5.7618525 -3.3049160 -3.3049156 -3.2771129 -3.2771128 -3.2564194 -3.2564192 -1.5121244 -1.5120244 -1.5102793 -1.5102420 -1.5079942 -1.5079077 -1.5048000 -1.5047586 -1.5047265 -1.5046782 -1.5023120 -1.5022460 -1.5011134 -1.5010789 -1.4994828 -1.4994476 -1.4986049 -1.4984812 -1.4965942 -1.4965124 -0.0995035 -0.0693461 0.0596777 0.0642831 0.2371378 0.2652655 0.3084773 0.3118635 0.3959396 0.4246748 0.4374910 0.4407195 0.4476940 0.4598013 0.4854251 0.4865034 0.5366508 0.5417918 0.6528982 0.6552560 0.7149354 0.7238431 0.7342101 0.7348276 0.7785484 0.8009815 0.8800862 0.9009998 1.1817743 1.2205947 1.2210560 1.2557289 1.2992774 1.3054190 1.3758783 1.4053761 1.4217474 1.4308689 1.5439984 1.5562523 1.5858392 1.5992761 1.6125417 1.6151242 1.6510038 1.6686861 1.6742155 1.6993942 1.7994977 1.8112593 1.8563949 1.8680861 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 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) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3943.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3943.277 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1971.638 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.47852 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142273 -6.5142272 -6.5142271 -6.5142270 -6.5119912 -6.5119911 -6.5116599 -6.5116591 -6.5045398 -6.5045395 -6.5045187 -6.5045116 -5.7618528 -5.7618524 -3.3049163 -3.3049159 -3.2771129 -3.2771128 -3.2564194 -3.2564192 -1.5121238 -1.5120263 -1.5102781 -1.5102417 -1.5079938 -1.5079094 -1.5047998 -1.5047583 -1.5047281 -1.5046799 -1.5023111 -1.5022468 -1.5011109 -1.5010774 -1.4994813 -1.4994469 -1.4986032 -1.4984827 -1.4965930 -1.4965134 -0.0990974 -0.0696836 0.0598036 0.0642962 0.2374051 0.2648406 0.3084451 0.3117420 0.3963231 0.4243452 0.4377842 0.4407927 0.4475919 0.4595397 0.4854266 0.4864784 0.5367266 0.5417376 0.6529325 0.6552309 0.7152401 0.7239590 0.7341239 0.7346654 0.7786202 0.8005825 0.8802559 0.9006517 1.1822233 1.2200745 1.2215216 1.2553962 1.2994113 1.3055007 1.3762308 1.4049938 1.4216049 1.4305340 1.5442929 1.5563253 1.5862472 1.5991884 1.6122110 1.6148528 1.6512699 1.6684791 1.6745258 1.6990831 1.7994630 1.8109501 1.8564684 1.8678726 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 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) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3943.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3943.277 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1971.638 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.47907 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142273 -6.5142273 -6.5142272 -6.5142271 -6.5119912 -6.5119911 -6.5116599 -6.5116591 -6.5045398 -6.5045395 -6.5045187 -6.5045117 -5.7618528 -5.7618524 -3.3049166 -3.3049162 -3.2771128 -3.2771127 -3.2564194 -3.2564192 -1.5121231 -1.5120281 -1.5102769 -1.5102415 -1.5079933 -1.5079111 -1.5047996 -1.5047580 -1.5047297 -1.5046816 -1.5023102 -1.5022475 -1.5011085 -1.5010759 -1.4994797 -1.4994463 -1.4986016 -1.4984841 -1.4965919 -1.4965143 -0.0986918 -0.0700224 0.0599279 0.0643076 0.2376748 0.2644172 0.3084146 0.3116226 0.3967062 0.4240148 0.4380771 0.4408662 0.4474903 0.4592776 0.4854284 0.4864536 0.5368021 0.5416833 0.6529668 0.6552057 0.7155446 0.7240754 0.7340309 0.7345039 0.7787002 0.8001850 0.8804280 0.9003056 1.1826732 1.2195551 1.2219873 1.2550576 1.2995485 1.3055774 1.3765838 1.4046117 1.4214690 1.4302032 1.5445859 1.5563918 1.5866550 1.5991078 1.6118821 1.6145774 1.6515347 1.6682731 1.6748365 1.6987717 1.7994331 1.8106443 1.8565438 1.8676607 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3943.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3943.277 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1971.638 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.47963 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142274 -6.5142273 -6.5142272 -6.5142271 -6.5119912 -6.5119911 -6.5116598 -6.5116591 -6.5045398 -6.5045395 -6.5045186 -6.5045118 -5.7618527 -5.7618524 -3.3049168 -3.3049165 -3.2771128 -3.2771127 -3.2564193 -3.2564191 -1.5121224 -1.5120299 -1.5102757 -1.5102412 -1.5079929 -1.5079128 -1.5047994 -1.5047577 -1.5047313 -1.5046833 -1.5023093 -1.5022482 -1.5011062 -1.5010744 -1.4994782 -1.4994456 -1.4985999 -1.4984856 -1.4965908 -1.4965152 -0.0982867 -0.0703624 0.0600506 0.0643171 0.2379469 0.2639955 0.3083858 0.3115052 0.3970888 0.4236835 0.4383697 0.4409400 0.4473890 0.4590150 0.4854305 0.4864292 0.5368772 0.5416287 0.6530009 0.6551804 0.7158490 0.7241923 0.7339313 0.7343431 0.7787881 0.7997891 0.8806025 0.8999616 1.1831240 1.2190367 1.2224529 1.2547133 1.2996886 1.3056492 1.3769372 1.4042299 1.4213398 1.4298767 1.5448774 1.5564518 1.5870627 1.5990345 1.6115551 1.6142979 1.6517982 1.6680683 1.6751476 1.6984602 1.7994081 1.8103419 1.8566212 1.8674504 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3943.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3943.277 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1971.638 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.48018 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142274 -6.5142274 -6.5142272 -6.5142271 -6.5119912 -6.5119911 -6.5116598 -6.5116592 -6.5045398 -6.5045395 -6.5045185 -6.5045119 -5.7618527 -5.7618524 -3.3049171 -3.3049168 -3.2771128 -3.2771127 -3.2564193 -3.2564191 -1.5121217 -1.5120317 -1.5102746 -1.5102410 -1.5079924 -1.5079145 -1.5047991 -1.5047574 -1.5047328 -1.5046850 -1.5023084 -1.5022490 -1.5011039 -1.5010730 -1.4994767 -1.4994450 -1.4985983 -1.4984871 -1.4965897 -1.4965161 -0.0978821 -0.0707037 0.0601716 0.0643248 0.2382215 0.2635754 0.3083587 0.3113899 0.3974709 0.4233513 0.4386620 0.4410142 0.4472882 0.4587519 0.4854329 0.4864050 0.5369520 0.5415739 0.6530348 0.6551550 0.7161532 0.7243096 0.7338251 0.7341831 0.7788839 0.7993948 0.8807795 0.8996197 1.1835758 1.2185190 1.2229185 1.2543636 1.2998313 1.3057161 1.3772911 1.4038483 1.4212172 1.4295546 1.5451673 1.5565051 1.5874702 1.5989686 1.6112301 1.6140143 1.6520604 1.6678644 1.6754591 1.6981484 1.7993878 1.8100429 1.8567006 1.8672416 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 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) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3943.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3943.277 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2057.362 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.48073 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142274 -6.5142274 -6.5142273 -6.5142272 -6.5119912 -6.5119911 -6.5116598 -6.5116592 -6.5045398 -6.5045395 -6.5045184 -6.5045120 -5.7618527 -5.7618524 -3.3049174 -3.3049170 -3.2771127 -3.2771127 -3.2564193 -3.2564191 -1.5121210 -1.5120334 -1.5102735 -1.5102408 -1.5079919 -1.5079162 -1.5047988 -1.5047570 -1.5047344 -1.5046867 -1.5023075 -1.5022497 -1.5011017 -1.5010716 -1.4994752 -1.4994445 -1.4985966 -1.4984885 -1.4965886 -1.4965171 -0.0974781 -0.0710463 0.0602910 0.0643308 0.2384984 0.2631569 0.3083333 0.3112766 0.3978524 0.4230183 0.4389540 0.4410887 0.4471877 0.4584882 0.4854356 0.4863811 0.5370265 0.5415188 0.6530687 0.6551296 0.7164572 0.7244275 0.7337125 0.7340237 0.7789875 0.7990022 0.8809588 0.8992798 1.1840286 1.2180022 1.2233841 1.2540086 1.2999764 1.3057781 1.3776455 1.4034671 1.4211013 1.4292369 1.5454555 1.5565518 1.5878776 1.5989101 1.6109072 1.6137269 1.6523212 1.6676615 1.6757709 1.6978363 1.7993723 1.8097475 1.8567818 1.8670344 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3943.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3943.277 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1971.638 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.48128 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142274 -6.5142274 -6.5142273 -6.5142272 -6.5119912 -6.5119911 -6.5116598 -6.5116592 -6.5045398 -6.5045395 -6.5045183 -6.5045121 -5.7618527 -5.7618524 -3.3049176 -3.3049173 -3.2771127 -3.2771127 -3.2564193 -3.2564191 -1.5121203 -1.5120352 -1.5102724 -1.5102406 -1.5079914 -1.5079178 -1.5047985 -1.5047567 -1.5047359 -1.5046883 -1.5023066 -1.5022504 -1.5010995 -1.5010703 -1.4994738 -1.4994439 -1.4985950 -1.4984900 -1.4965875 -1.4965180 -0.0970746 -0.0713900 0.0604088 0.0643349 0.2387777 0.2627400 0.3083097 0.3111653 0.3982335 0.4226844 0.4392457 0.4411635 0.4470876 0.4582241 0.4854386 0.4863575 0.5371006 0.5414635 0.6531024 0.6551040 0.7167609 0.7245458 0.7335935 0.7338652 0.7790989 0.7986112 0.8811406 0.8989420 1.1844823 1.2174863 1.2238497 1.2536485 1.3001235 1.3058350 1.3780003 1.4030861 1.4209921 1.4289236 1.5457421 1.5565917 1.5882847 1.5988590 1.6105865 1.6134357 1.6525807 1.6674594 1.6760832 1.6975241 1.7993616 1.8094556 1.8568651 1.8668288 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3943.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3943.277 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2057.362 Mflops Seclr4(Backtransform (CPU)) : 0.020 576.454 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.48183 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142275 -6.5142275 -6.5142274 -6.5142272 -6.5119912 -6.5119911 -6.5116598 -6.5116592 -6.5045398 -6.5045395 -6.5045182 -6.5045122 -5.7618527 -5.7618524 -3.3049178 -3.3049175 -3.2771127 -3.2771126 -3.2564193 -3.2564191 -1.5121196 -1.5120370 -1.5102713 -1.5102404 -1.5079908 -1.5079195 -1.5047982 -1.5047563 -1.5047374 -1.5046900 -1.5023057 -1.5022512 -1.5010974 -1.5010691 -1.4994724 -1.4994434 -1.4985934 -1.4984914 -1.4965864 -1.4965189 -0.0966716 -0.0717351 0.0605249 0.0643372 0.2390594 0.2623248 0.3082878 0.3110561 0.3986141 0.4223496 0.4395371 0.4412387 0.4469880 0.4579595 0.4854420 0.4863342 0.5371745 0.5414080 0.6531359 0.6550783 0.7170644 0.7246645 0.7334682 0.7337073 0.7792178 0.7982219 0.8813248 0.8986063 1.1849370 1.2169713 1.2243152 1.2532837 1.3002726 1.3058870 1.3783556 1.4027054 1.4208897 1.4286148 1.5460269 1.5566247 1.5886916 1.5988156 1.6102680 1.6131407 1.6528388 1.6672580 1.6763957 1.6972117 1.7993558 1.8091673 1.8569502 1.8666248 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 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) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3943.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3943.277 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2057.362 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.48238 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142275 -6.5142275 -6.5142274 -6.5142272 -6.5119912 -6.5119911 -6.5116598 -6.5116592 -6.5045398 -6.5045395 -6.5045181 -6.5045123 -5.7618526 -5.7618524 -3.3049181 -3.3049178 -3.2771127 -3.2771126 -3.2564192 -3.2564191 -1.5121188 -1.5120387 -1.5102702 -1.5102403 -1.5079903 -1.5079211 -1.5047979 -1.5047559 -1.5047389 -1.5046916 -1.5023048 -1.5022519 -1.5010953 -1.5010679 -1.4994710 -1.4994429 -1.4985917 -1.4984929 -1.4965852 -1.4965199 -0.0962692 -0.0720813 0.0606394 0.0643378 0.2393434 0.2619113 0.3082677 0.3109489 0.3989942 0.4220140 0.4398282 0.4413143 0.4468887 0.4576944 0.4854457 0.4863112 0.5372480 0.5413523 0.6531694 0.6550525 0.7173675 0.7247838 0.7333368 0.7335501 0.7793443 0.7978343 0.8815114 0.8982727 1.1853926 1.2164571 1.2247806 1.2529141 1.3004232 1.3059340 1.3787113 1.4023250 1.4207940 1.4283106 1.5463099 1.5566510 1.5890982 1.5987797 1.6099517 1.6128420 1.6530955 1.6670573 1.6767086 1.6968990 1.7993547 1.8088825 1.8570373 1.8664223 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 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) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3943.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4436.186 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1971.638 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.48293 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142275 -6.5142275 -6.5142274 -6.5142273 -6.5119912 -6.5119911 -6.5116598 -6.5116592 -6.5045398 -6.5045395 -6.5045180 -6.5045124 -5.7618526 -5.7618524 -3.3049183 -3.3049180 -3.2771127 -3.2771126 -3.2564192 -3.2564190 -1.5121181 -1.5120404 -1.5102692 -1.5102401 -1.5079897 -1.5079227 -1.5047975 -1.5047555 -1.5047404 -1.5046932 -1.5023039 -1.5022527 -1.5010933 -1.5010667 -1.4994696 -1.4994424 -1.4985901 -1.4984944 -1.4965841 -1.4965208 -0.0958673 -0.0724287 0.0607522 0.0643365 0.2396298 0.2614994 0.3082493 0.3108438 0.3993737 0.4216776 0.4401190 0.4413901 0.4467898 0.4574288 0.4854496 0.4862884 0.5373212 0.5412963 0.6532027 0.6550267 0.7176702 0.7249036 0.7331993 0.7333937 0.7794781 0.7974485 0.8817004 0.8979411 1.1858492 1.2159437 1.2252459 1.2525402 1.3005752 1.3059761 1.3790675 1.4019449 1.4207051 1.4280110 1.5465910 1.5566703 1.5895045 1.5987514 1.6096379 1.6125397 1.6533509 1.6668572 1.6770218 1.6965862 1.7993585 1.8086014 1.8571263 1.8662215 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3943.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3943.277 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1971.638 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.48348 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142276 -6.5142275 -6.5142275 -6.5142273 -6.5119912 -6.5119911 -6.5116598 -6.5116592 -6.5045397 -6.5045395 -6.5045179 -6.5045125 -5.7618526 -5.7618524 -3.3049185 -3.3049182 -3.2771126 -3.2771126 -3.2564192 -3.2564190 -1.5121173 -1.5120421 -1.5102681 -1.5102400 -1.5079892 -1.5079243 -1.5047971 -1.5047550 -1.5047419 -1.5046947 -1.5023030 -1.5022534 -1.5010913 -1.5010656 -1.4994683 -1.4994420 -1.4985885 -1.4984958 -1.4965830 -1.4965217 -0.0954660 -0.0727773 0.0608634 0.0643335 0.2399185 0.2610891 0.3082327 0.3107408 0.3997528 0.4213403 0.4404095 0.4414663 0.4466913 0.4571627 0.4854539 0.4862660 0.5373941 0.5412401 0.6532358 0.6550007 0.7179726 0.7250238 0.7330560 0.7332379 0.7796192 0.7970646 0.8818918 0.8976117 1.1863067 1.2154312 1.2257112 1.2521619 1.3007283 1.3060131 1.3794241 1.4015650 1.4206231 1.4277161 1.5468702 1.5566826 1.5899105 1.5987308 1.6093264 1.6122339 1.6536050 1.6666577 1.6773352 1.6962731 1.7993672 1.8083239 1.8572172 1.8660223 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 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) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3943.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3943.277 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2057.362 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.48403 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142276 -6.5142275 -6.5142275 -6.5142273 -6.5119912 -6.5119911 -6.5116598 -6.5116592 -6.5045397 -6.5045395 -6.5045179 -6.5045126 -5.7618526 -5.7618523 -3.3049187 -3.3049185 -3.2771126 -3.2771126 -3.2564192 -3.2564190 -1.5121165 -1.5120438 -1.5102671 -1.5102399 -1.5079886 -1.5079258 -1.5047968 -1.5047546 -1.5047433 -1.5046963 -1.5023021 -1.5022542 -1.5010894 -1.5010645 -1.4994670 -1.4994416 -1.4985869 -1.4984973 -1.4965819 -1.4965227 -0.0950653 -0.0731271 0.0609729 0.0643286 0.2402095 0.2606806 0.3082179 0.3106398 0.4001313 0.4210022 0.4406997 0.4415429 0.4465932 0.4568961 0.4854585 0.4862438 0.5374666 0.5411837 0.6532689 0.6549746 0.7182745 0.7251445 0.7329068 0.7330829 0.7797675 0.7966824 0.8820856 0.8972844 1.1867651 1.2149196 1.2261762 1.2517796 1.3008823 1.3060451 1.3797812 1.4011855 1.4205478 1.4274259 1.5471474 1.5566880 1.5903161 1.5987180 1.6090175 1.6119247 1.6538576 1.6664585 1.6776490 1.6959599 1.7993806 1.8080502 1.8573101 1.8658246 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3943.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3943.277 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1971.638 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.48458 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142276 -6.5142276 -6.5142275 -6.5142274 -6.5119912 -6.5119911 -6.5116597 -6.5116592 -6.5045397 -6.5045395 -6.5045178 -6.5045127 -5.7618526 -5.7618523 -3.3049189 -3.3049187 -3.2771126 -3.2771125 -3.2564192 -3.2564190 -1.5121157 -1.5120455 -1.5102661 -1.5102399 -1.5079879 -1.5079274 -1.5047963 -1.5047541 -1.5047448 -1.5046978 -1.5023012 -1.5022550 -1.5010875 -1.5010635 -1.4994657 -1.4994412 -1.4985852 -1.4984988 -1.4965808 -1.4965236 -0.0946651 -0.0734781 0.0610807 0.0643219 0.2405029 0.2602737 0.3082049 0.3105408 0.4005092 0.4206632 0.4409896 0.4416198 0.4464955 0.4566290 0.4854635 0.4862219 0.5375389 0.5411270 0.6533018 0.6549484 0.7185759 0.7252657 0.7327519 0.7329285 0.7799228 0.7963022 0.8822818 0.8969591 1.1872245 1.2144089 1.2266412 1.2513933 1.3010370 1.3060722 1.3801387 1.4008063 1.4204795 1.4271406 1.5474226 1.5566864 1.5907214 1.5987128 1.6087111 1.6116120 1.6541088 1.6662598 1.6779630 1.6956465 1.7993989 1.8077801 1.8574049 1.8656286 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 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) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3943.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3943.277 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2057.362 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.48513 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142277 -6.5142276 -6.5142276 -6.5142274 -6.5119912 -6.5119911 -6.5116597 -6.5116592 -6.5045397 -6.5045395 -6.5045177 -6.5045128 -5.7618526 -5.7618523 -3.3049191 -3.3049189 -3.2771126 -3.2771125 -3.2564191 -3.2564190 -1.5121149 -1.5120472 -1.5102651 -1.5102398 -1.5079873 -1.5079289 -1.5047959 -1.5047536 -1.5047462 -1.5046993 -1.5023004 -1.5022557 -1.5010857 -1.5010626 -1.4994645 -1.4994408 -1.4985836 -1.4985003 -1.4965798 -1.4965246 -0.0942656 -0.0738302 0.0611868 0.0643135 0.2407985 0.2598686 0.3081937 0.3104439 0.4008867 0.4203234 0.4412791 0.4416970 0.4463981 0.4563615 0.4854687 0.4862002 0.5376108 0.5410701 0.6533345 0.6549221 0.7188768 0.7253875 0.7325914 0.7327749 0.7800850 0.7959239 0.8824804 0.8966360 1.1876848 1.2138990 1.2271059 1.2510033 1.3011921 1.3060943 1.3804967 1.4004274 1.4204180 1.4268601 1.5476956 1.5566778 1.5911262 1.5987154 1.6084075 1.6112961 1.6543587 1.6660613 1.6782772 1.6953328 1.7994220 1.8075138 1.8575016 1.8654342 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3943.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3943.277 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2057.362 Mflops Seclr4(Backtransform (CPU)) : 0.020 576.454 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.48568 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142277 -6.5142276 -6.5142276 -6.5142274 -6.5119912 -6.5119911 -6.5116597 -6.5116592 -6.5045397 -6.5045395 -6.5045176 -6.5045129 -5.7618525 -5.7618523 -3.3049193 -3.3049191 -3.2771126 -3.2771125 -3.2564191 -3.2564190 -1.5121140 -1.5120488 -1.5102642 -1.5102398 -1.5079867 -1.5079304 -1.5047955 -1.5047531 -1.5047476 -1.5047008 -1.5022995 -1.5022565 -1.5010839 -1.5010616 -1.4994633 -1.4994405 -1.4985820 -1.4985017 -1.4965787 -1.4965255 -0.0938666 -0.0741835 0.0612913 0.0643032 0.2410964 0.2594651 0.3081843 0.3103490 0.4012635 0.4199828 0.4415684 0.4417746 0.4463012 0.4560935 0.4854742 0.4861789 0.5376824 0.5410130 0.6533672 0.6548958 0.7191772 0.7255097 0.7324256 0.7326219 0.7802540 0.7955475 0.8826813 0.8963150 1.1881461 1.2133899 1.2275705 1.2506096 1.3013475 1.3061113 1.3808551 1.4000487 1.4203633 1.4265846 1.5479664 1.5566622 1.5915306 1.5987257 1.6081065 1.6109770 1.6546072 1.6658630 1.6785917 1.6950190 1.7994499 1.8072512 1.8576001 1.8652414 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 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) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3943.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3943.277 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2057.362 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.48623 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142277 -6.5142276 -6.5142276 -6.5142274 -6.5119912 -6.5119911 -6.5116597 -6.5116592 -6.5045397 -6.5045395 -6.5045175 -6.5045130 -5.7618525 -5.7618523 -3.3049195 -3.3049193 -3.2771125 -3.2771125 -3.2564191 -3.2564190 -1.5121132 -1.5120505 -1.5102632 -1.5102398 -1.5079860 -1.5079319 -1.5047950 -1.5047525 -1.5047489 -1.5047023 -1.5022986 -1.5022573 -1.5010822 -1.5010608 -1.4994621 -1.4994402 -1.4985804 -1.4985032 -1.4965776 -1.4965265 -0.0934683 -0.0745379 0.0613940 0.0642911 0.2413966 0.2590634 0.3081767 0.3102562 0.4016399 0.4196414 0.4418525 0.4418573 0.4462046 0.4558250 0.4854801 0.4861579 0.5377537 0.5409556 0.6533997 0.6548693 0.7194769 0.7256324 0.7322544 0.7324696 0.7804297 0.7951732 0.8828847 0.8959961 1.1886083 1.2128818 1.2280349 1.2502125 1.3015028 1.3061235 1.3812140 1.3996704 1.4203155 1.4263140 1.5482349 1.5566396 1.5919345 1.5987437 1.6078084 1.6106547 1.6548542 1.6656649 1.6789064 1.6947051 1.7994826 1.8069925 1.8577007 1.8650503 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3943.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3943.277 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1971.638 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.48678 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142277 -6.5142276 -6.5142276 -6.5142275 -6.5119912 -6.5119911 -6.5116597 -6.5116593 -6.5045397 -6.5045395 -6.5045174 -6.5045130 -5.7618525 -5.7618523 -3.3049197 -3.3049195 -3.2771125 -3.2771125 -3.2564191 -3.2564190 -1.5121123 -1.5120521 -1.5102623 -1.5102398 -1.5079853 -1.5079334 -1.5047945 -1.5047520 -1.5047503 -1.5047037 -1.5022977 -1.5022580 -1.5010805 -1.5010600 -1.4994610 -1.4994399 -1.4985788 -1.4985047 -1.4965765 -1.4965275 -0.0930705 -0.0748934 0.0614951 0.0642772 0.2416991 0.2586634 0.3081709 0.3101655 0.4020157 0.4192991 0.4419307 0.4421459 0.4461085 0.4555560 0.4854862 0.4861371 0.5378247 0.5408980 0.6534321 0.6548427 0.7197760 0.7257556 0.7320780 0.7323180 0.7806118 0.7948009 0.8830904 0.8956794 1.1890714 1.2123745 1.2284990 1.2498121 1.3016581 1.3061306 1.3815733 1.3992924 1.4202747 1.4260485 1.5485011 1.5566101 1.5923380 1.5987694 1.6075132 1.6103294 1.6550999 1.6654669 1.6792213 1.6943909 1.7995201 1.8067375 1.8578031 1.8648608 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 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) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3943.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3943.277 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2057.362 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.48733 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142278 -6.5142277 -6.5142277 -6.5142275 -6.5119912 -6.5119911 -6.5116597 -6.5116593 -6.5045397 -6.5045395 -6.5045173 -6.5045131 -5.7618525 -5.7618523 -3.3049199 -3.3049196 -3.2771125 -3.2771125 -3.2564191 -3.2564189 -1.5121114 -1.5120537 -1.5102614 -1.5102398 -1.5079846 -1.5079349 -1.5047940 -1.5047516 -1.5047514 -1.5047052 -1.5022968 -1.5022588 -1.5010789 -1.5010592 -1.4994598 -1.4994397 -1.4985772 -1.4985062 -1.4965754 -1.4965284 -0.0926734 -0.0752500 0.0615945 0.0642615 0.2420038 0.2582652 0.3081669 0.3100768 0.4023909 0.4189561 0.4420093 0.4424341 0.4460127 0.4552866 0.4854927 0.4861166 0.5378954 0.5408401 0.6534643 0.6548160 0.7200744 0.7258793 0.7318966 0.7321670 0.7808004 0.7944307 0.8832986 0.8953648 1.1895355 1.2118681 1.2289629 1.2494085 1.3018129 1.3061328 1.3819330 1.3989148 1.4202407 1.4257881 1.5487648 1.5565735 1.5927409 1.5988028 1.6072210 1.6100011 1.6553441 1.6652689 1.6795364 1.6940766 1.7995625 1.8064865 1.8579074 1.8646730 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3943.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4436.186 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1971.638 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.48789 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142278 -6.5142277 -6.5142277 -6.5142275 -6.5119912 -6.5119911 -6.5116597 -6.5116593 -6.5045397 -6.5045395 -6.5045172 -6.5045132 -5.7618525 -5.7618523 -3.3049200 -3.3049198 -3.2771125 -3.2771124 -3.2564190 -3.2564189 -1.5121105 -1.5120553 -1.5102605 -1.5102398 -1.5079839 -1.5079363 -1.5047935 -1.5047530 -1.5047508 -1.5047066 -1.5022960 -1.5022596 -1.5010773 -1.5010585 -1.4994588 -1.4994395 -1.4985756 -1.4985077 -1.4965743 -1.4965294 -0.0922770 -0.0756078 0.0616921 0.0642439 0.2423108 0.2578687 0.3081648 0.3099901 0.4027655 0.4186122 0.4420883 0.4427220 0.4459173 0.4550167 0.4854995 0.4860964 0.5379658 0.5407820 0.6534964 0.6547892 0.7203721 0.7260035 0.7317102 0.7320167 0.7809953 0.7940626 0.8835091 0.8950523 1.1900005 1.2113625 1.2294265 1.2490018 1.3019672 1.3061301 1.3822932 1.3985374 1.4202136 1.4255328 1.5490260 1.5565300 1.5931432 1.5988439 1.6069319 1.6096698 1.6555870 1.6650708 1.6798517 1.6937621 1.7996096 1.8062393 1.8580135 1.8644867 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3943.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3943.277 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2057.362 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.48844 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142278 -6.5142277 -6.5142277 -6.5142275 -6.5119912 -6.5119911 -6.5116597 -6.5116593 -6.5045396 -6.5045395 -6.5045171 -6.5045133 -5.7618525 -5.7618523 -3.3049202 -3.3049200 -3.2771125 -3.2771124 -3.2564190 -3.2564189 -1.5121096 -1.5120569 -1.5102596 -1.5102399 -1.5079832 -1.5079378 -1.5047930 -1.5047543 -1.5047502 -1.5047080 -1.5022951 -1.5022604 -1.5010758 -1.5010578 -1.4994577 -1.4994393 -1.4985740 -1.4985092 -1.4965733 -1.4965303 -0.0918812 -0.0759666 0.0617881 0.0642246 0.2426200 0.2574739 0.3081645 0.3099055 0.4031396 0.4182675 0.4421676 0.4430096 0.4458223 0.4547463 0.4855066 0.4860765 0.5380359 0.5407237 0.6535284 0.6547622 0.7206689 0.7261283 0.7315191 0.7318671 0.7811963 0.7936968 0.8837219 0.8947420 1.1904664 1.2108579 1.2298897 1.2485922 1.3021208 1.3061226 1.3826538 1.3981604 1.4201934 1.4252828 1.5492847 1.5564796 1.5935450 1.5988926 1.6066459 1.6093357 1.6558285 1.6648726 1.6801671 1.6934475 1.7996616 1.8059961 1.8581216 1.8643022 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 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) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3943.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4436.186 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1971.638 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.48899 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142278 -6.5142278 -6.5142277 -6.5142275 -6.5119912 -6.5119911 -6.5116597 -6.5116593 -6.5045396 -6.5045395 -6.5045171 -6.5045134 -5.7618525 -5.7618523 -3.3049203 -3.3049201 -3.2771125 -3.2771124 -3.2564190 -3.2564189 -1.5121086 -1.5120584 -1.5102588 -1.5102400 -1.5079825 -1.5079392 -1.5047924 -1.5047556 -1.5047496 -1.5047094 -1.5022942 -1.5022611 -1.5010743 -1.5010572 -1.4994567 -1.4994392 -1.4985724 -1.4985106 -1.4965722 -1.4965313 -0.0914860 -0.0763265 0.0618823 0.0642034 0.2429314 0.2570809 0.3081661 0.3098229 0.4035131 0.4179221 0.4422472 0.4432969 0.4457277 0.4544754 0.4855140 0.4860569 0.5381057 0.5406651 0.6535603 0.6547352 0.7209650 0.7262535 0.7313233 0.7317181 0.7814034 0.7933332 0.8839371 0.8944338 1.1909333 1.2103541 1.2303527 1.2481799 1.3022735 1.3061101 1.3830148 1.3977837 1.4201801 1.4250380 1.5495407 1.5564224 1.5939461 1.5989489 1.6063632 1.6089988 1.6560685 1.6646743 1.6804827 1.6931327 1.7997184 1.8057568 1.8582316 1.8641193 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3943.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3943.277 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1971.638 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.48954 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142278 -6.5142278 -6.5142277 -6.5142276 -6.5119912 -6.5119911 -6.5116597 -6.5116593 -6.5045396 -6.5045395 -6.5045170 -6.5045135 -5.7618525 -5.7618523 -3.3049205 -3.3049203 -3.2771124 -3.2771124 -3.2564190 -3.2564189 -1.5121077 -1.5120600 -1.5102580 -1.5102401 -1.5079817 -1.5079406 -1.5047919 -1.5047568 -1.5047489 -1.5047108 -1.5022934 -1.5022619 -1.5010729 -1.5010567 -1.4994557 -1.4994390 -1.4985708 -1.4985121 -1.4965711 -1.4965323 -0.0910915 -0.0766875 0.0619748 0.0641805 0.2432450 0.2566897 0.3081696 0.3097424 0.4038861 0.4175759 0.4423272 0.4435838 0.4456334 0.4542042 0.4855217 0.4860376 0.5381752 0.5406063 0.6535920 0.6547081 0.7212601 0.7263793 0.7311230 0.7315698 0.7816163 0.7929718 0.8841547 0.8941278 1.1914011 1.2098511 1.2308153 1.2477648 1.3024250 1.3060928 1.3833763 1.3974073 1.4201736 1.4247986 1.5497939 1.5563583 1.5943465 1.5990128 1.6060838 1.6086592 1.6563072 1.6644756 1.6807985 1.6928178 1.7997799 1.8055215 1.8583434 1.8639381 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3943.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3943.277 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2057.362 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.49009 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142279 -6.5142278 -6.5142277 -6.5142276 -6.5119912 -6.5119912 -6.5116596 -6.5116593 -6.5045396 -6.5045395 -6.5045169 -6.5045136 -5.7618524 -5.7618523 -3.3049206 -3.3049204 -3.2771124 -3.2771124 -3.2564190 -3.2564189 -1.5121067 -1.5120615 -1.5102571 -1.5102402 -1.5079809 -1.5079420 -1.5047913 -1.5047581 -1.5047483 -1.5047121 -1.5022925 -1.5022627 -1.5010715 -1.5010562 -1.4994547 -1.4994389 -1.4985692 -1.4985136 -1.4965700 -1.4965333 -0.0906977 -0.0770495 0.0620656 0.0641557 0.2435609 0.2563003 0.3081749 0.3096639 0.4042584 0.4172289 0.4424076 0.4438704 0.4455396 0.4539324 0.4855297 0.4860186 0.5382443 0.5405472 0.6536237 0.6546808 0.7215542 0.7265056 0.7309182 0.7314221 0.7818350 0.7926128 0.8843747 0.8938240 1.1918698 1.2093491 1.2312776 1.2473472 1.3025754 1.3060706 1.3837382 1.3970313 1.4201741 1.4245646 1.5500443 1.5562875 1.5947463 1.5990841 1.6058079 1.6083170 1.6565444 1.6642767 1.6811144 1.6925027 1.7998462 1.8052902 1.8584572 1.8637586 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3943.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3943.277 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2057.362 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.49064 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142279 -6.5142278 -6.5142277 -6.5142276 -6.5119912 -6.5119912 -6.5116596 -6.5116593 -6.5045396 -6.5045395 -6.5045168 -6.5045137 -5.7618524 -5.7618523 -3.3049207 -3.3049206 -3.2771124 -3.2771124 -3.2564190 -3.2564189 -1.5121057 -1.5120630 -1.5102563 -1.5102403 -1.5079801 -1.5079433 -1.5047907 -1.5047593 -1.5047476 -1.5047134 -1.5022916 -1.5022635 -1.5010702 -1.5010557 -1.4994537 -1.4994389 -1.4985676 -1.4985151 -1.4965690 -1.4965342 -0.0903045 -0.0774126 0.0621547 0.0641291 0.2438789 0.2559127 0.3081821 0.3095875 0.4046302 0.4168811 0.4424882 0.4441566 0.4454461 0.4536602 0.4855380 0.4859998 0.5383132 0.5404879 0.6536551 0.6546535 0.7218474 0.7266324 0.7307092 0.7312751 0.7820594 0.7922562 0.8845970 0.8935223 1.1923394 1.2088479 1.2317394 1.2469272 1.3027243 1.3060437 1.3841005 1.3966556 1.4201814 1.4243361 1.5502917 1.5562099 1.5951453 1.5991628 1.6055355 1.6079722 1.6567803 1.6640774 1.6814304 1.6921874 1.7999173 1.8050629 1.8585728 1.8635807 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3943.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3943.277 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2057.362 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.49119 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142279 -6.5142278 -6.5142277 -6.5142276 -6.5119912 -6.5119912 -6.5116596 -6.5116593 -6.5045396 -6.5045395 -6.5045167 -6.5045138 -5.7618524 -5.7618523 -3.3049208 -3.3049207 -3.2771124 -3.2771124 -3.2564190 -3.2564189 -1.5121047 -1.5120645 -1.5102556 -1.5102405 -1.5079793 -1.5079447 -1.5047900 -1.5047605 -1.5047469 -1.5047148 -1.5022908 -1.5022643 -1.5010690 -1.5010553 -1.4994528 -1.4994388 -1.4985660 -1.4985166 -1.4965679 -1.4965352 -0.0899121 -0.0777767 0.0622420 0.0641007 0.2441991 0.2555269 0.3081912 0.3095131 0.4050013 0.4165325 0.4425693 0.4444425 0.4453530 0.4533876 0.4855467 0.4859814 0.5383818 0.5404283 0.6536865 0.6546260 0.7221395 0.7267597 0.7304960 0.7311287 0.7822892 0.7919021 0.8848216 0.8932229 1.1928100 1.2083476 1.2322008 1.2465048 1.3028716 1.3060120 1.3844632 1.3962802 1.4201956 1.4241131 1.5505361 1.5561258 1.5955436 1.5992489 1.6052668 1.6076249 1.6570147 1.6638777 1.6817465 1.6918721 1.7999931 1.8048397 1.8586902 1.8634045 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3943.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3943.277 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2057.362 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.49174 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142279 -6.5142279 -6.5142277 -6.5142276 -6.5119912 -6.5119912 -6.5116596 -6.5116593 -6.5045396 -6.5045395 -6.5045166 -6.5045139 -5.7618524 -5.7618523 -3.3049209 -3.3049208 -3.2771124 -3.2771124 -3.2564190 -3.2564189 -1.5121037 -1.5120660 -1.5102548 -1.5102407 -1.5079785 -1.5079460 -1.5047894 -1.5047617 -1.5047462 -1.5047160 -1.5022899 -1.5022651 -1.5010677 -1.5010549 -1.4994519 -1.4994388 -1.4985644 -1.4985181 -1.4965668 -1.4965362 -0.0895203 -0.0781418 0.0623276 0.0640705 0.2445214 0.2551429 0.3082022 0.3094408 0.4053719 0.4161832 0.4426507 0.4447280 0.4452603 0.4531145 0.4855556 0.4859632 0.5384501 0.5403684 0.6537177 0.6545985 0.7224305 0.7268875 0.7302788 0.7309830 0.7825244 0.7915504 0.8850486 0.8929256 1.1932815 1.2078482 1.2326618 1.2460801 1.3030172 1.3059757 1.3848264 1.3959052 1.4202167 1.4238956 1.5507774 1.5560351 1.5959410 1.5993422 1.6050018 1.6072751 1.6572478 1.6636775 1.6820628 1.6915566 1.8000737 1.8046206 1.8588095 1.8632300 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3943.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4436.186 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2057.362 Mflops Seclr4(Backtransform (CPU)) : 0.020 576.454 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.49229 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142279 -6.5142279 -6.5142278 -6.5142277 -6.5119912 -6.5119912 -6.5116596 -6.5116593 -6.5045396 -6.5045395 -6.5045165 -6.5045140 -5.7618524 -5.7618523 -3.3049210 -3.3049209 -3.2771124 -3.2771124 -3.2564189 -3.2564189 -1.5121027 -1.5120675 -1.5102541 -1.5102409 -1.5079777 -1.5079474 -1.5047887 -1.5047629 -1.5047454 -1.5047173 -1.5022890 -1.5022659 -1.5010666 -1.5010546 -1.4994511 -1.4994388 -1.4985628 -1.4985196 -1.4965658 -1.4965372 -0.0891293 -0.0785080 0.0624114 0.0640384 0.2448459 0.2547608 0.3082151 0.3093705 0.4057418 0.4158331 0.4427324 0.4450131 0.4451679 0.4528409 0.4855648 0.4859453 0.5385181 0.5403084 0.6537488 0.6545708 0.7227204 0.7270159 0.7300577 0.7308379 0.7827649 0.7912014 0.8852780 0.8926304 1.1937539 1.2073497 1.2331222 1.2456533 1.3031609 1.3059346 1.3851899 1.3955305 1.4202446 1.4236838 1.5510155 1.5559379 1.5963377 1.5994427 1.6047407 1.6069230 1.6574795 1.6634768 1.6823791 1.6912410 1.8001591 1.8044057 1.8589307 1.8630572 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 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) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3943.277 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2057.362 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.49284 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142279 -6.5142279 -6.5142278 -6.5142277 -6.5119912 -6.5119912 -6.5116596 -6.5116594 -6.5045396 -6.5045395 -6.5045164 -6.5045141 -5.7618524 -5.7618523 -3.3049211 -3.3049210 -3.2771124 -3.2771123 -3.2564189 -3.2564189 -1.5121016 -1.5120690 -1.5102533 -1.5102411 -1.5079768 -1.5079487 -1.5047880 -1.5047641 -1.5047447 -1.5047186 -1.5022882 -1.5022667 -1.5010655 -1.5010544 -1.4994502 -1.4994389 -1.4985613 -1.4985211 -1.4965647 -1.4965382 -0.0887390 -0.0788751 0.0624935 0.0640046 0.2451725 0.2543805 0.3082299 0.3093022 0.4061112 0.4154822 0.4428145 0.4450759 0.4452979 0.4525669 0.4855744 0.4859277 0.5385858 0.5402480 0.6537798 0.6545430 0.7230090 0.7271448 0.7298328 0.7306934 0.7830106 0.7908549 0.8855096 0.8923375 1.1942272 1.2068521 1.2335821 1.2452244 1.3033026 1.3058889 1.3855539 1.3951562 1.4202793 1.4234777 1.5512503 1.5558344 1.5967334 1.5995503 1.6044834 1.6065686 1.6577099 1.6632756 1.6826955 1.6909253 1.8002491 1.8041948 1.8590537 1.8628861 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 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) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3943.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4436.186 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1971.638 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.49339 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142279 -6.5142279 -6.5142278 -6.5142277 -6.5119912 -6.5119912 -6.5116596 -6.5116594 -6.5045396 -6.5045395 -6.5045163 -6.5045142 -5.7618524 -5.7618523 -3.3049212 -3.3049211 -3.2771124 -3.2771123 -3.2564189 -3.2564189 -1.5121006 -1.5120704 -1.5102526 -1.5102413 -1.5079759 -1.5079500 -1.5047874 -1.5047652 -1.5047439 -1.5047198 -1.5022873 -1.5022675 -1.5010644 -1.5010542 -1.4994494 -1.4994390 -1.4985597 -1.4985227 -1.4965637 -1.4965391 -0.0883494 -0.0792433 0.0625739 0.0639689 0.2455013 0.2540020 0.3082466 0.3092359 0.4064799 0.4151306 0.4428970 0.4449843 0.4455824 0.4522925 0.4855842 0.4859105 0.5386532 0.5401874 0.6538107 0.6545151 0.7232962 0.7272743 0.7296043 0.7305495 0.7832612 0.7905111 0.8857436 0.8920468 1.1947015 1.2063553 1.2340415 1.2447936 1.3034421 1.3058387 1.3859183 1.3947822 1.4203208 1.4232773 1.5514817 1.5557245 1.5971282 1.5996649 1.6042303 1.6062119 1.6579389 1.6630736 1.6830120 1.6906094 1.8003439 1.8039882 1.8591786 1.8627168 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3943.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4436.186 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1971.638 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.49394 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142280 -6.5142279 -6.5142278 -6.5142277 -6.5119912 -6.5119912 -6.5116596 -6.5116594 -6.5045396 -6.5045395 -6.5045163 -6.5045142 -5.7618524 -5.7618523 -3.3049213 -3.3049212 -3.2771124 -3.2771123 -3.2564189 -3.2564189 -1.5120995 -1.5120718 -1.5102519 -1.5102416 -1.5079750 -1.5079512 -1.5047866 -1.5047664 -1.5047431 -1.5047210 -1.5022865 -1.5022683 -1.5010634 -1.5010540 -1.4994487 -1.4994391 -1.4985581 -1.4985242 -1.4965626 -1.4965401 -0.0879605 -0.0796124 0.0626525 0.0639315 0.2458322 0.2536254 0.3082652 0.3091717 0.4068480 0.4147783 0.4429798 0.4448931 0.4458665 0.4520177 0.4855944 0.4858935 0.5387203 0.5401266 0.6538414 0.6544871 0.7235822 0.7274042 0.7293722 0.7304063 0.7835168 0.7901701 0.8859800 0.8917583 1.1951766 1.2058594 1.2345003 1.2443609 1.3035793 1.3057839 1.3862831 1.3944085 1.4203691 1.4230827 1.5517095 1.5556085 1.5975220 1.5997864 1.6039813 1.6058531 1.6581665 1.6628710 1.6833286 1.6902935 1.8004434 1.8037857 1.8593053 1.8625491 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2957.458 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4436.186 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1971.638 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.49449 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142280 -6.5142279 -6.5142278 -6.5142277 -6.5119912 -6.5119912 -6.5116596 -6.5116594 -6.5045396 -6.5045395 -6.5045162 -6.5045143 -5.7618524 -5.7618523 -3.3049214 -3.3049213 -3.2771124 -3.2771123 -3.2564189 -3.2564189 -1.5120984 -1.5120733 -1.5102513 -1.5102418 -1.5079741 -1.5079525 -1.5047859 -1.5047675 -1.5047423 -1.5047222 -1.5022856 -1.5022691 -1.5010624 -1.5010539 -1.4994479 -1.4994392 -1.4985565 -1.4985257 -1.4965616 -1.4965411 -0.0875724 -0.0799825 0.0627293 0.0638922 0.2461652 0.2532507 0.3082857 0.3091095 0.4072155 0.4144252 0.4430629 0.4448023 0.4461502 0.4517424 0.4856048 0.4858768 0.5387871 0.5400655 0.6538720 0.6544590 0.7238667 0.7275348 0.7291367 0.7302636 0.7837772 0.7898319 0.8862186 0.8914720 1.1956527 1.2053644 1.2349585 1.2439263 1.3037140 1.3057247 1.3866484 1.3940353 1.4204242 1.4228940 1.5519338 1.5554863 1.5979149 1.5999148 1.6037365 1.6054921 1.6583928 1.6626677 1.6836452 1.6899774 1.8005475 1.8035875 1.8594339 1.8623831 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3943.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3943.277 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2057.362 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.49504 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142280 -6.5142279 -6.5142278 -6.5142277 -6.5119912 -6.5119912 -6.5116596 -6.5116594 -6.5045396 -6.5045395 -6.5045161 -6.5045144 -5.7618524 -5.7618523 -3.3049214 -3.3049214 -3.2771123 -3.2771123 -3.2564189 -3.2564188 -1.5120973 -1.5120747 -1.5102506 -1.5102421 -1.5079732 -1.5079537 -1.5047852 -1.5047686 -1.5047415 -1.5047234 -1.5022848 -1.5022699 -1.5010615 -1.5010538 -1.4994472 -1.4994394 -1.4985550 -1.4985272 -1.4965605 -1.4965421 -0.0871851 -0.0803536 0.0628044 0.0638511 0.2465003 0.2528778 0.3083082 0.3090494 0.4075823 0.4140713 0.4431465 0.4447118 0.4464335 0.4514667 0.4856156 0.4858603 0.5388537 0.5400041 0.6539025 0.6544307 0.7241497 0.7276658 0.7288978 0.7301216 0.7840422 0.7894966 0.8864596 0.8911879 1.1961297 1.2048703 1.2354160 1.2434901 1.3038462 1.3056611 1.3870140 1.3936624 1.4204859 1.4227112 1.5521543 1.5553582 1.5983067 1.6000498 1.6034961 1.6051291 1.6586178 1.6624636 1.6839619 1.6896613 1.8006564 1.8033935 1.8595643 1.8622189 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3943.277 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2057.362 Mflops Seclr4(Backtransform (CPU)) : 0.020 576.454 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.49559 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142280 -6.5142280 -6.5142278 -6.5142277 -6.5119912 -6.5119912 -6.5116595 -6.5116594 -6.5045395 -6.5045395 -6.5045160 -6.5045145 -5.7618523 -5.7618523 -3.3049215 -3.3049214 -3.2771123 -3.2771123 -3.2564189 -3.2564188 -1.5120962 -1.5120760 -1.5102500 -1.5102424 -1.5079723 -1.5079549 -1.5047844 -1.5047696 -1.5047406 -1.5047246 -1.5022839 -1.5022707 -1.5010607 -1.5010538 -1.4994465 -1.4994396 -1.4985534 -1.4985287 -1.4965595 -1.4965431 -0.0867985 -0.0807256 0.0628777 0.0638082 0.2468374 0.2525069 0.3083326 0.3089912 0.4079485 0.4137168 0.4432303 0.4446217 0.4467165 0.4511905 0.4856266 0.4858442 0.5389200 0.5399425 0.6539329 0.6544024 0.7244311 0.7277975 0.7286558 0.7299802 0.7843118 0.7891642 0.8867029 0.8909061 1.1966076 1.2043771 1.2358728 1.2430522 1.3039757 1.3055931 1.3873800 1.3932898 1.4205544 1.4225343 1.5523710 1.5552241 1.5986974 1.6001914 1.6032602 1.6047641 1.6588415 1.6622587 1.6842786 1.6893450 1.8007698 1.8032038 1.8596965 1.8620564 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3943.277 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2057.362 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.49615 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142280 -6.5142280 -6.5142278 -6.5142277 -6.5119912 -6.5119912 -6.5116595 -6.5116594 -6.5045395 -6.5045395 -6.5045159 -6.5045146 -5.7618523 -5.7618523 -3.3049215 -3.3049215 -3.2771123 -3.2771123 -3.2564189 -3.2564188 -1.5120950 -1.5120774 -1.5102494 -1.5102428 -1.5079713 -1.5079561 -1.5047836 -1.5047707 -1.5047398 -1.5047257 -1.5022831 -1.5022715 -1.5010599 -1.5010539 -1.4994459 -1.4994398 -1.4985518 -1.4985303 -1.4965584 -1.4965441 -0.0864127 -0.0810985 0.0629492 0.0637635 0.2471767 0.2521378 0.3083590 0.3089351 0.4083141 0.4133615 0.4433146 0.4445320 0.4469990 0.4509139 0.4856380 0.4858284 0.5389859 0.5398806 0.6539631 0.6543739 0.7247109 0.7279296 0.7284107 0.7298394 0.7845859 0.7888348 0.8869485 0.8906264 1.1970864 1.2038848 1.2363289 1.2426127 1.3041024 1.3055208 1.3877465 1.3929176 1.4206296 1.4223635 1.5525837 1.5550843 1.5990870 1.6003396 1.6030289 1.6043971 1.6590638 1.6620530 1.6845953 1.6890287 1.8008880 1.8030184 1.8598306 1.8618957 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2957.458 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 0.49670 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142280 -6.5142280 -6.5142278 -6.5142277 -6.5119912 -6.5119912 -6.5116595 -6.5116594 -6.5045395 -6.5045395 -6.5045158 -6.5045147 -5.7618523 -5.7618523 -3.3049216 -3.3049215 -3.2771123 -3.2771123 -3.2564189 -3.2564188 -1.5120939 -1.5120788 -1.5102488 -1.5102431 -1.5079703 -1.5079573 -1.5047828 -1.5047717 -1.5047389 -1.5047268 -1.5022822 -1.5022723 -1.5010591 -1.5010540 -1.4994453 -1.4994400 -1.4985503 -1.4985318 -1.4965574 -1.4965451 -0.0860277 -0.0814724 0.0630190 0.0637170 0.2475180 0.2517707 0.3083873 0.3088810 0.4086790 0.4130055 0.4433992 0.4444427 0.4472812 0.4506369 0.4856496 0.4858129 0.5390516 0.5398184 0.6539932 0.6543453 0.7249890 0.7280623 0.7281626 0.7296992 0.7848643 0.7885086 0.8871964 0.8903490 1.1975661 1.2033933 1.2367843 1.2421717 1.3042262 1.3054443 1.3881133 1.3925458 1.4207114 1.4221987 1.5527924 1.5549388 1.5994755 1.6004941 1.6028023 1.6040283 1.6592849 1.6618463 1.6849121 1.6887123 1.8010107 1.8028374 1.8599664 1.8617367 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.49725 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142280 -6.5142280 -6.5142278 -6.5142278 -6.5119912 -6.5119912 -6.5116595 -6.5116594 -6.5045395 -6.5045395 -6.5045157 -6.5045148 -5.7618523 -5.7618523 -3.3049216 -3.3049216 -3.2771123 -3.2771123 -3.2564189 -3.2564188 -1.5120927 -1.5120801 -1.5102482 -1.5102435 -1.5079693 -1.5079585 -1.5047820 -1.5047727 -1.5047380 -1.5047279 -1.5022814 -1.5022731 -1.5010584 -1.5010541 -1.4994447 -1.4994403 -1.4985487 -1.4985333 -1.4965564 -1.4965461 -0.0856434 -0.0818472 0.0630870 0.0636687 0.2478614 0.2514055 0.3084176 0.3088289 0.4090433 0.4126488 0.4434841 0.4443537 0.4475631 0.4503595 0.4856616 0.4857976 0.5391170 0.5397560 0.6540232 0.6543167 0.7252653 0.7279116 0.7281956 0.7295596 0.7851469 0.7881855 0.8874466 0.8900739 1.1980468 1.2029028 1.2372388 1.2417293 1.3043469 1.3053637 1.3884805 1.3921743 1.4207999 1.4220400 1.5529970 1.5547878 1.5998627 1.6006548 1.6025806 1.6036576 1.6595048 1.6616388 1.6852289 1.6883959 1.8011381 1.8026607 1.8601041 1.8615794 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2957.458 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 0.49780 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142280 -6.5142280 -6.5142278 -6.5142278 -6.5119912 -6.5119912 -6.5116595 -6.5116594 -6.5045395 -6.5045395 -6.5045156 -6.5045149 -5.7618523 -5.7618523 -3.3049217 -3.3049216 -3.2771123 -3.2771123 -3.2564189 -3.2564188 -1.5120915 -1.5120814 -1.5102476 -1.5102439 -1.5079683 -1.5079597 -1.5047811 -1.5047737 -1.5047371 -1.5047290 -1.5022806 -1.5022739 -1.5010577 -1.5010543 -1.4994441 -1.4994406 -1.4985472 -1.4985348 -1.4965553 -1.4965472 -0.0852600 -0.0822229 0.0631532 0.0636186 0.2482068 0.2510422 0.3084498 0.3087788 0.4094069 0.4122913 0.4435695 0.4442651 0.4478445 0.4500817 0.4856739 0.4857827 0.5391822 0.5396933 0.6540531 0.6542878 0.7255398 0.7276579 0.7283294 0.7294206 0.7854337 0.7878656 0.8876990 0.8898010 1.1985283 1.2024132 1.2376924 1.2412855 1.3044644 1.3052789 1.3888482 1.3918032 1.4208949 1.4218875 1.5531972 1.5546313 1.6002487 1.6008217 1.6023638 1.6032852 1.6597233 1.6614302 1.6855457 1.6880794 1.8012700 1.8024883 1.8602436 1.8614239 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.49835 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142280 -6.5142280 -6.5142278 -6.5142278 -6.5119912 -6.5119912 -6.5116595 -6.5116594 -6.5045395 -6.5045395 -6.5045155 -6.5045150 -5.7618523 -5.7618523 -3.3049217 -3.3049216 -3.2771123 -3.2771123 -3.2564189 -3.2564188 -1.5120903 -1.5120828 -1.5102471 -1.5102443 -1.5079673 -1.5079608 -1.5047803 -1.5047747 -1.5047361 -1.5047301 -1.5022797 -1.5022748 -1.5010571 -1.5010546 -1.4994436 -1.4994409 -1.4985456 -1.4985364 -1.4965543 -1.4965482 -0.0848774 -0.0825995 0.0632177 0.0635667 0.2485542 0.2506808 0.3084840 0.3087307 0.4097698 0.4119332 0.4436551 0.4441769 0.4481255 0.4498035 0.4856864 0.4857680 0.5392470 0.5396304 0.6540829 0.6542589 0.7258122 0.7274015 0.7284638 0.7292822 0.7857245 0.7875491 0.8879538 0.8895303 1.1990108 1.2019244 1.2381452 1.2408403 1.3045787 1.3051902 1.3892162 1.3914325 1.4209965 1.4217412 1.5533931 1.5544694 1.6006333 1.6009946 1.6021520 1.6029111 1.6599407 1.6612207 1.6858625 1.6877628 1.8014065 1.8023204 1.8603849 1.8612701 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.49890 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142280 -6.5142280 -6.5142278 -6.5142278 -6.5119912 -6.5119912 -6.5116595 -6.5116595 -6.5045395 -6.5045395 -6.5045154 -6.5045151 -5.7618523 -5.7618523 -3.3049217 -3.3049217 -3.2771123 -3.2771123 -3.2564189 -3.2564188 -1.5120891 -1.5120840 -1.5102466 -1.5102447 -1.5079663 -1.5079619 -1.5047794 -1.5047757 -1.5047352 -1.5047312 -1.5022789 -1.5022756 -1.5010566 -1.5010549 -1.4994431 -1.4994413 -1.4985441 -1.4985379 -1.4965533 -1.4965492 -0.0844956 -0.0829770 0.0632803 0.0635130 0.2489036 0.2503214 0.3085201 0.3086846 0.4101321 0.4115743 0.4437412 0.4440890 0.4484062 0.4495248 0.4856993 0.4857537 0.5393116 0.5395672 0.6541125 0.6542299 0.7260827 0.7271425 0.7285988 0.7291443 0.7860193 0.7872360 0.8882109 0.8892619 1.1994941 1.2014365 1.2385970 1.2403940 1.3046896 1.3050976 1.3895846 1.3910622 1.4211045 1.4216012 1.5535844 1.5543024 1.6010166 1.6011735 1.6019455 1.6025353 1.6601569 1.6610101 1.6861792 1.6874461 1.8015476 1.8021569 1.8605280 1.8611182 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00000 0.49945 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142280 -6.5142280 -6.5142278 -6.5142278 -6.5119912 -6.5119912 -6.5116595 -6.5116595 -6.5045395 -6.5045395 -6.5045153 -6.5045152 -5.7618523 -5.7618523 -3.3049217 -3.3049217 -3.2771123 -3.2771123 -3.2564189 -3.2564188 -1.5120878 -1.5120853 -1.5102461 -1.5102451 -1.5079652 -1.5079630 -1.5047785 -1.5047766 -1.5047342 -1.5047322 -1.5022781 -1.5022764 -1.5010561 -1.5010552 -1.4994426 -1.4994417 -1.4985425 -1.4985394 -1.4965522 -1.4965502 -0.0841147 -0.0833554 0.0633412 0.0634575 0.2492551 0.2499640 0.3085583 0.3086405 0.4104937 0.4112148 0.4438276 0.4440015 0.4486865 0.4492458 0.4857124 0.4857396 0.5393759 0.5395037 0.6541420 0.6542007 0.7263510 0.7268810 0.7287343 0.7290071 0.7863179 0.7869264 0.8884702 0.8889957 1.1999784 1.2009496 1.2390479 1.2399464 1.3047970 1.3050011 1.3899534 1.3906922 1.4212191 1.4214675 1.5537711 1.5541303 1.6013581 1.6013985 1.6017442 1.6021579 1.6603719 1.6607985 1.6864960 1.6871295 1.8016932 1.8019978 1.8606728 1.8609679 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3379.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 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 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142280 -6.5142280 -6.5142278 -6.5142278 -6.5119912 -6.5119912 -6.5116595 -6.5116595 -6.5045395 -6.5045395 -6.5045153 -6.5045153 -5.7618523 -5.7618523 -3.3049217 -3.3049217 -3.2771123 -3.2771123 -3.2564188 -3.2564188 -1.5120866 -1.5120866 -1.5102456 -1.5102456 -1.5079641 -1.5079641 -1.5047776 -1.5047776 -1.5047332 -1.5047332 -1.5022772 -1.5022772 -1.5010556 -1.5010556 -1.4994421 -1.4994421 -1.4985410 -1.4985410 -1.4965512 -1.4965512 -0.0837346 -0.0837346 0.0634003 0.0634003 0.2496086 0.2496086 0.3085984 0.3085984 0.4108546 0.4108546 0.4439143 0.4439143 0.4489663 0.4489663 0.4857259 0.4857259 0.5394399 0.5394399 0.6541714 0.6541714 0.7266172 0.7266172 0.7288704 0.7288704 0.7866203 0.7866203 0.8887319 0.8887319 1.2004635 1.2004635 1.2394977 1.2394977 1.3049009 1.3049009 1.3903226 1.3903226 1.4213401 1.4213401 1.5539531 1.5539531 1.6015484 1.6015484 1.6017789 1.6017789 1.6605858 1.6605858 1.6868127 1.6868127 1.8018433 1.8018433 1.8608195 1.8608195 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3379.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00113 0.50000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142280 -6.5142280 -6.5142278 -6.5142278 -6.5119912 -6.5119912 -6.5116595 -6.5116595 -6.5045395 -6.5045395 -6.5045153 -6.5045153 -5.7618523 -5.7618523 -3.3049217 -3.3049217 -3.2771123 -3.2771123 -3.2564188 -3.2564188 -1.5120866 -1.5120866 -1.5102456 -1.5102456 -1.5079641 -1.5079641 -1.5047776 -1.5047776 -1.5047332 -1.5047332 -1.5022772 -1.5022772 -1.5010556 -1.5010556 -1.4994421 -1.4994421 -1.4985410 -1.4985410 -1.4965512 -1.4965512 -0.0837344 -0.0837344 0.0633999 0.0633999 0.2496075 0.2496075 0.3085997 0.3085997 0.4108545 0.4108545 0.4439142 0.4439142 0.4489667 0.4489667 0.4857260 0.4857260 0.5394396 0.5394396 0.6541713 0.6541713 0.7265966 0.7265966 0.7288907 0.7288907 0.7866210 0.7866210 0.8887337 0.8887337 1.2004432 1.2004432 1.2395155 1.2395155 1.3049013 1.3049013 1.3903190 1.3903190 1.4213404 1.4213404 1.5539529 1.5539529 1.6011523 1.6011523 1.6021792 1.6021792 1.6605872 1.6605872 1.6868126 1.6868126 1.8018453 1.8018453 1.8608206 1.8608206 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00225 0.50000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142280 -6.5142280 -6.5142278 -6.5142278 -6.5119912 -6.5119912 -6.5116595 -6.5116595 -6.5045395 -6.5045395 -6.5045153 -6.5045153 -5.7618523 -5.7618523 -3.3049217 -3.3049217 -3.2771123 -3.2771123 -3.2564188 -3.2564188 -1.5120866 -1.5120866 -1.5102456 -1.5102456 -1.5079641 -1.5079641 -1.5047777 -1.5047777 -1.5047331 -1.5047331 -1.5022772 -1.5022772 -1.5010556 -1.5010556 -1.4994421 -1.4994421 -1.4985410 -1.4985410 -1.4965512 -1.4965512 -0.0837339 -0.0837339 0.0633989 0.0633989 0.2496044 0.2496044 0.3086037 0.3086037 0.4108544 0.4108544 0.4439139 0.4439139 0.4489680 0.4489680 0.4857262 0.4857262 0.5394387 0.5394387 0.6541708 0.6541708 0.7265369 0.7265369 0.7289496 0.7289496 0.7866230 0.7866230 0.8887391 0.8887391 1.2003823 1.2003823 1.2395690 1.2395690 1.3049024 1.3049024 1.3903082 1.3903082 1.4213415 1.4213415 1.5539521 1.5539521 1.6006649 1.6006649 1.6026790 1.6026790 1.6605917 1.6605917 1.6868122 1.6868122 1.8018513 1.8018513 1.8608241 1.8608241 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00338 0.50000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142280 -6.5142280 -6.5142278 -6.5142278 -6.5119912 -6.5119912 -6.5116595 -6.5116595 -6.5045395 -6.5045395 -6.5045153 -6.5045153 -5.7618523 -5.7618523 -3.3049217 -3.3049217 -3.2771123 -3.2771123 -3.2564188 -3.2564188 -1.5120866 -1.5120866 -1.5102457 -1.5102457 -1.5079641 -1.5079641 -1.5047779 -1.5047779 -1.5047329 -1.5047329 -1.5022772 -1.5022772 -1.5010556 -1.5010556 -1.4994421 -1.4994421 -1.4985410 -1.4985410 -1.4965512 -1.4965512 -0.0837330 -0.0837330 0.0633971 0.0633971 0.2495992 0.2495992 0.3086104 0.3086104 0.4108542 0.4108542 0.4439133 0.4439133 0.4489701 0.4489701 0.4857265 0.4857265 0.5394371 0.5394371 0.6541701 0.6541701 0.7264433 0.7264433 0.7290416 0.7290416 0.7866263 0.7866263 0.8887481 0.8887481 1.2002812 1.2002812 1.2396577 1.2396577 1.3049043 1.3049043 1.3902903 1.3902903 1.4213433 1.4213433 1.5539507 1.5539507 1.6001780 1.6001780 1.6031865 1.6031865 1.6605992 1.6605992 1.6868114 1.6868114 1.8018613 1.8018613 1.8608299 1.8608299 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3379.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00450 0.50000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142280 -6.5142280 -6.5142278 -6.5142278 -6.5119912 -6.5119912 -6.5116595 -6.5116595 -6.5045395 -6.5045395 -6.5045152 -6.5045152 -5.7618523 -5.7618523 -3.3049217 -3.3049217 -3.2771123 -3.2771123 -3.2564188 -3.2564188 -1.5120865 -1.5120865 -1.5102457 -1.5102457 -1.5079641 -1.5079641 -1.5047782 -1.5047782 -1.5047327 -1.5047327 -1.5022771 -1.5022771 -1.5010556 -1.5010556 -1.4994421 -1.4994421 -1.4985410 -1.4985410 -1.4965512 -1.4965512 -0.0837317 -0.0837317 0.0633947 0.0633947 0.2495919 0.2495919 0.3086198 0.3086198 0.4108540 0.4108540 0.4439125 0.4439125 0.4489731 0.4489731 0.4857269 0.4857269 0.5394349 0.5394349 0.6541691 0.6541691 0.7263226 0.7263226 0.7291603 0.7291603 0.7866309 0.7866309 0.8887608 0.8887608 1.2001405 1.2001405 1.2397810 1.2397810 1.3049070 1.3049070 1.3902651 1.3902651 1.4213458 1.4213458 1.5539487 1.5539487 1.5996950 1.5996950 1.6036984 1.6036984 1.6606097 1.6606097 1.6868104 1.6868104 1.8018753 1.8018753 1.8608379 1.8608379 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3154.621 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 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142280 -6.5142280 -6.5142278 -6.5142278 -6.5119912 -6.5119912 -6.5116595 -6.5116595 -6.5045395 -6.5045395 -6.5045152 -6.5045152 -5.7618523 -5.7618523 -3.3049217 -3.3049217 -3.2771123 -3.2771123 -3.2564188 -3.2564188 -1.5120865 -1.5120865 -1.5102457 -1.5102457 -1.5079641 -1.5079641 -1.5047785 -1.5047785 -1.5047324 -1.5047324 -1.5022770 -1.5022770 -1.5010556 -1.5010556 -1.4994421 -1.4994421 -1.4985410 -1.4985410 -1.4965512 -1.4965512 -0.0837300 -0.0837300 0.0633916 0.0633916 0.2495825 0.2495825 0.3086318 0.3086318 0.4108537 0.4108537 0.4439115 0.4439115 0.4489769 0.4489769 0.4857275 0.4857275 0.5394321 0.5394321 0.6541678 0.6541678 0.7261809 0.7261809 0.7292994 0.7292994 0.7866369 0.7866369 0.8887771 0.8887771 1.1999610 1.1999610 1.2399380 1.2399380 1.3049106 1.3049106 1.3902328 1.3902328 1.4213489 1.4213489 1.5539461 1.5539461 1.5992170 1.5992170 1.6042137 1.6042137 1.6606233 1.6606233 1.6868091 1.6868091 1.8018934 1.8018934 1.8608483 1.8608483 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3379.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00676 0.50000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142280 -6.5142280 -6.5142278 -6.5142278 -6.5119912 -6.5119912 -6.5116595 -6.5116595 -6.5045395 -6.5045395 -6.5045152 -6.5045152 -5.7618523 -5.7618523 -3.3049217 -3.3049217 -3.2771123 -3.2771123 -3.2564188 -3.2564188 -1.5120865 -1.5120865 -1.5102458 -1.5102458 -1.5079640 -1.5079640 -1.5047789 -1.5047789 -1.5047320 -1.5047320 -1.5022770 -1.5022770 -1.5010556 -1.5010556 -1.4994421 -1.4994421 -1.4985410 -1.4985410 -1.4965512 -1.4965512 -0.0837280 -0.0837280 0.0633878 0.0633878 0.2495710 0.2495710 0.3086465 0.3086465 0.4108533 0.4108533 0.4439102 0.4439102 0.4489815 0.4489815 0.4857282 0.4857282 0.5394287 0.5394287 0.6541662 0.6541662 0.7260233 0.7260233 0.7294537 0.7294537 0.7866442 0.7866442 0.8887970 0.8887970 1.1997436 1.1997436 1.2401278 1.2401278 1.3049150 1.3049150 1.3901934 1.3901934 1.4213528 1.4213528 1.5539427 1.5539427 1.5987445 1.5987445 1.6047318 1.6047318 1.6606400 1.6606400 1.6868076 1.6868076 1.8019154 1.8019154 1.8608610 1.8608610 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00788 0.50000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142280 -6.5142280 -6.5142278 -6.5142278 -6.5119912 -6.5119912 -6.5116595 -6.5116595 -6.5045395 -6.5045395 -6.5045152 -6.5045152 -5.7618523 -5.7618523 -3.3049217 -3.3049217 -3.2771123 -3.2771123 -3.2564188 -3.2564188 -1.5120864 -1.5120864 -1.5102458 -1.5102458 -1.5079640 -1.5079640 -1.5047794 -1.5047794 -1.5047316 -1.5047316 -1.5022769 -1.5022769 -1.5010556 -1.5010556 -1.4994421 -1.4994421 -1.4985410 -1.4985410 -1.4965512 -1.4965512 -0.0837256 -0.0837256 0.0633833 0.0633833 0.2495575 0.2495575 0.3086639 0.3086639 0.4108528 0.4108528 0.4439087 0.4439087 0.4489870 0.4489870 0.4857291 0.4857291 0.5394246 0.5394246 0.6541643 0.6541643 0.7258538 0.7258538 0.7296194 0.7296194 0.7866529 0.7866529 0.8888205 0.8888205 1.1994896 1.1994896 1.2403492 1.2403492 1.3049204 1.3049204 1.3901468 1.3901468 1.4213574 1.4213574 1.5539384 1.5539384 1.5982779 1.5982779 1.6052524 1.6052524 1.6606597 1.6606597 1.6868057 1.6868057 1.8019415 1.8019415 1.8608760 1.8608760 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3379.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.00901 0.50000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142280 -6.5142280 -6.5142278 -6.5142278 -6.5119912 -6.5119912 -6.5116595 -6.5116595 -6.5045395 -6.5045395 -6.5045152 -6.5045152 -5.7618523 -5.7618523 -3.3049217 -3.3049217 -3.2771123 -3.2771123 -3.2564188 -3.2564188 -1.5120864 -1.5120864 -1.5102459 -1.5102459 -1.5079640 -1.5079640 -1.5047799 -1.5047799 -1.5047311 -1.5047311 -1.5022767 -1.5022767 -1.5010556 -1.5010556 -1.4994420 -1.4994420 -1.4985410 -1.4985410 -1.4965512 -1.4965512 -0.0837228 -0.0837228 0.0633781 0.0633781 0.2495419 0.2495419 0.3086839 0.3086839 0.4108523 0.4108523 0.4439070 0.4439070 0.4489933 0.4489933 0.4857300 0.4857300 0.5394199 0.5394199 0.6541621 0.6541621 0.7256751 0.7256751 0.7297936 0.7297936 0.7866629 0.7866629 0.8888477 0.8888477 1.1992001 1.1992001 1.2406007 1.2406007 1.3049268 1.3049268 1.3900931 1.3900931 1.4213626 1.4213626 1.5539332 1.5539332 1.5978176 1.5978176 1.6057751 1.6057751 1.6606827 1.6606827 1.6868036 1.6868036 1.8019715 1.8019715 1.8608933 1.8608933 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3379.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.01014 0.50000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142280 -6.5142280 -6.5142278 -6.5142278 -6.5119912 -6.5119912 -6.5116595 -6.5116595 -6.5045395 -6.5045395 -6.5045152 -6.5045152 -5.7618523 -5.7618523 -3.3049217 -3.3049217 -3.2771123 -3.2771123 -3.2564188 -3.2564188 -1.5120864 -1.5120864 -1.5102460 -1.5102460 -1.5079639 -1.5079639 -1.5047804 -1.5047804 -1.5047306 -1.5047306 -1.5022766 -1.5022766 -1.5010556 -1.5010556 -1.4994420 -1.4994420 -1.4985409 -1.4985409 -1.4965511 -1.4965511 -0.0837197 -0.0837197 0.0633723 0.0633723 0.2495242 0.2495242 0.3087065 0.3087065 0.4108517 0.4108517 0.4439050 0.4439050 0.4490005 0.4490005 0.4857311 0.4857311 0.5394146 0.5394146 0.6541597 0.6541597 0.7254896 0.7254896 0.7299742 0.7299742 0.7866743 0.7866743 0.8888784 0.8888784 1.1988767 1.1988767 1.2408810 1.2408810 1.3049343 1.3049343 1.3900323 1.3900323 1.4213685 1.4213685 1.5539268 1.5539268 1.5973640 1.5973640 1.6062996 1.6062996 1.6607089 1.6607089 1.6868012 1.6868012 1.8020056 1.8020056 1.8609128 1.8609128 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.01126 0.50000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142280 -6.5142280 -6.5142278 -6.5142278 -6.5119912 -6.5119912 -6.5116595 -6.5116595 -6.5045395 -6.5045395 -6.5045152 -6.5045152 -5.7618523 -5.7618523 -3.3049217 -3.3049217 -3.2771123 -3.2771123 -3.2564188 -3.2564188 -1.5120863 -1.5120863 -1.5102461 -1.5102461 -1.5079639 -1.5079639 -1.5047811 -1.5047811 -1.5047300 -1.5047300 -1.5022765 -1.5022765 -1.5010556 -1.5010556 -1.4994420 -1.4994420 -1.4985409 -1.4985409 -1.4965511 -1.4965511 -0.0837162 -0.0837162 0.0633657 0.0633657 0.2495045 0.2495045 0.3087318 0.3087318 0.4108510 0.4108510 0.4439029 0.4439029 0.4490085 0.4490085 0.4857324 0.4857324 0.5394087 0.5394087 0.6541569 0.6541569 0.7252986 0.7252986 0.7301595 0.7301595 0.7866870 0.7866870 0.8889128 0.8889128 1.1985207 1.1985207 1.2411884 1.2411884 1.3049430 1.3049430 1.3899644 1.3899644 1.4213751 1.4213751 1.5539192 1.5539192 1.5969174 1.5969174 1.6068257 1.6068257 1.6607384 1.6607384 1.6867986 1.6867986 1.8020436 1.8020436 1.8609347 1.8609347 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7097.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.01239 0.50000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142280 -6.5142280 -6.5142278 -6.5142278 -6.5119912 -6.5119912 -6.5116595 -6.5116595 -6.5045395 -6.5045395 -6.5045152 -6.5045152 -5.7618523 -5.7618523 -3.3049217 -3.3049217 -3.2771123 -3.2771123 -3.2564188 -3.2564188 -1.5120862 -1.5120862 -1.5102462 -1.5102462 -1.5079638 -1.5079638 -1.5047818 -1.5047818 -1.5047294 -1.5047294 -1.5022763 -1.5022763 -1.5010556 -1.5010556 -1.4994420 -1.4994420 -1.4985409 -1.4985409 -1.4965511 -1.4965511 -0.0837123 -0.0837123 0.0633584 0.0633584 0.2494827 0.2494827 0.3087598 0.3087598 0.4108503 0.4108503 0.4439004 0.4439004 0.4490173 0.4490173 0.4857337 0.4857337 0.5394021 0.5394021 0.6541539 0.6541539 0.7251034 0.7251034 0.7303485 0.7303485 0.7867011 0.7867011 0.8889507 0.8889507 1.1981336 1.1981336 1.2415214 1.2415214 1.3049530 1.3049530 1.3898895 1.3898895 1.4213824 1.4213824 1.5539102 1.5539102 1.5964782 1.5964782 1.6073529 1.6073529 1.6607713 1.6607713 1.6867958 1.6867958 1.8020856 1.8020856 1.8609589 1.8609589 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3379.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.01351 0.50000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142280 -6.5142280 -6.5142278 -6.5142278 -6.5119912 -6.5119912 -6.5116595 -6.5116595 -6.5045396 -6.5045396 -6.5045152 -6.5045152 -5.7618523 -5.7618523 -3.3049217 -3.3049217 -3.2771123 -3.2771123 -3.2564188 -3.2564188 -1.5120862 -1.5120862 -1.5102463 -1.5102463 -1.5079638 -1.5079638 -1.5047825 -1.5047825 -1.5047288 -1.5047288 -1.5022761 -1.5022761 -1.5010556 -1.5010556 -1.4994420 -1.4994420 -1.4985409 -1.4985409 -1.4965511 -1.4965511 -0.0837081 -0.0837081 0.0633505 0.0633505 0.2494589 0.2494589 0.3087903 0.3087903 0.4108494 0.4108494 0.4438978 0.4438978 0.4490270 0.4490270 0.4857352 0.4857352 0.5393949 0.5393949 0.6541506 0.6541506 0.7249048 0.7249048 0.7305402 0.7305402 0.7867166 0.7867166 0.8889923 0.8889923 1.1977171 1.1977171 1.2418783 1.2418783 1.3049643 1.3049643 1.3898076 1.3898076 1.4213903 1.4213903 1.5538996 1.5538996 1.5960468 1.5960468 1.6078811 1.6078811 1.6608077 1.6608077 1.6867927 1.6867927 1.8021316 1.8021316 1.8609854 1.8609854 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7097.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.01464 0.50000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142280 -6.5142280 -6.5142278 -6.5142278 -6.5119912 -6.5119912 -6.5116595 -6.5116595 -6.5045396 -6.5045396 -6.5045152 -6.5045152 -5.7618523 -5.7618523 -3.3049217 -3.3049217 -3.2771123 -3.2771123 -3.2564188 -3.2564188 -1.5120861 -1.5120861 -1.5102464 -1.5102464 -1.5079637 -1.5079637 -1.5047833 -1.5047833 -1.5047281 -1.5047281 -1.5022759 -1.5022759 -1.5010555 -1.5010555 -1.4994419 -1.4994419 -1.4985409 -1.4985409 -1.4965511 -1.4965511 -0.0837035 -0.0837035 0.0633418 0.0633418 0.2494330 0.2494330 0.3088235 0.3088235 0.4108485 0.4108485 0.4438949 0.4438949 0.4490375 0.4490375 0.4857369 0.4857369 0.5393871 0.5393871 0.6541469 0.6541469 0.7247034 0.7247034 0.7307340 0.7307340 0.7867334 0.7867334 0.8890374 0.8890374 1.1972727 1.1972727 1.2422573 1.2422573 1.3049772 1.3049772 1.3897188 1.3897188 1.4213989 1.4213989 1.5538872 1.5538872 1.5956235 1.5956235 1.6084100 1.6084100 1.6608476 1.6608476 1.6867894 1.6867894 1.8021815 1.8021815 1.8610142 1.8610142 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.01577 0.50000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142280 -6.5142280 -6.5142278 -6.5142278 -6.5119912 -6.5119912 -6.5116595 -6.5116595 -6.5045396 -6.5045396 -6.5045152 -6.5045152 -5.7618523 -5.7618523 -3.3049217 -3.3049217 -3.2771123 -3.2771123 -3.2564188 -3.2564188 -1.5120860 -1.5120860 -1.5102465 -1.5102465 -1.5079637 -1.5079637 -1.5047841 -1.5047841 -1.5047274 -1.5047274 -1.5022757 -1.5022757 -1.5010555 -1.5010555 -1.4994419 -1.4994419 -1.4985409 -1.4985409 -1.4965510 -1.4965510 -0.0836985 -0.0836985 0.0633325 0.0633325 0.2494052 0.2494052 0.3088593 0.3088593 0.4108476 0.4108476 0.4438918 0.4438918 0.4490489 0.4490489 0.4857386 0.4857386 0.5393787 0.5393787 0.6541430 0.6541430 0.7244999 0.7244999 0.7309294 0.7309294 0.7867517 0.7867517 0.8890862 0.8890862 1.1968018 1.1968018 1.2426569 1.2426569 1.3049918 1.3049918 1.3896230 1.3896230 1.4214080 1.4214080 1.5538728 1.5538728 1.5952087 1.5952087 1.6089391 1.6089391 1.6608912 1.6608912 1.6867859 1.6867859 1.8022355 1.8022355 1.8610453 1.8610453 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3379.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.01689 0.50000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142280 -6.5142280 -6.5142277 -6.5142277 -6.5119912 -6.5119912 -6.5116594 -6.5116594 -6.5045396 -6.5045396 -6.5045151 -6.5045151 -5.7618523 -5.7618523 -3.3049217 -3.3049217 -3.2771123 -3.2771123 -3.2564188 -3.2564188 -1.5120859 -1.5120859 -1.5102467 -1.5102467 -1.5079636 -1.5079636 -1.5047849 -1.5047849 -1.5047266 -1.5047266 -1.5022755 -1.5022755 -1.5010555 -1.5010555 -1.4994419 -1.4994419 -1.4985409 -1.4985409 -1.4965510 -1.4965510 -0.0836932 -0.0836932 0.0633225 0.0633225 0.2493753 0.2493753 0.3088977 0.3088977 0.4108465 0.4108465 0.4438885 0.4438885 0.4490611 0.4490611 0.4857405 0.4857405 0.5393696 0.5393696 0.6541388 0.6541388 0.7242945 0.7242945 0.7311260 0.7311260 0.7867714 0.7867714 0.8891385 0.8891385 1.1963061 1.1963061 1.2430754 1.2430754 1.3050082 1.3050082 1.3895202 1.3895202 1.4214178 1.4214178 1.5538561 1.5538561 1.5948028 1.5948028 1.6094684 1.6094684 1.6609385 1.6609385 1.6867822 1.6867822 1.8022934 1.8022934 1.8610787 1.8610787 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3379.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.01802 0.50000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142280 -6.5142280 -6.5142277 -6.5142277 -6.5119912 -6.5119912 -6.5116594 -6.5116594 -6.5045396 -6.5045396 -6.5045151 -6.5045151 -5.7618523 -5.7618523 -3.3049217 -3.3049217 -3.2771123 -3.2771123 -3.2564188 -3.2564188 -1.5120858 -1.5120858 -1.5102468 -1.5102468 -1.5079635 -1.5079635 -1.5047858 -1.5047858 -1.5047259 -1.5047259 -1.5022753 -1.5022753 -1.5010555 -1.5010555 -1.4994418 -1.4994418 -1.4985409 -1.4985409 -1.4965510 -1.4965510 -0.0836875 -0.0836875 0.0633118 0.0633118 0.2493434 0.2493434 0.3089387 0.3089387 0.4108454 0.4108454 0.4438850 0.4438850 0.4490741 0.4490741 0.4857426 0.4857426 0.5393600 0.5393600 0.6541344 0.6541344 0.7240875 0.7240875 0.7313235 0.7313235 0.7867925 0.7867925 0.8891944 0.8891944 1.1957870 1.1957870 1.2435111 1.2435111 1.3050265 1.3050265 1.3894107 1.3894107 1.4214282 1.4214282 1.5538369 1.5538369 1.5944061 1.5944061 1.6099973 1.6099973 1.6609898 1.6609898 1.6867783 1.6867783 1.8023552 1.8023552 1.8611143 1.8611143 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3379.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.01914 0.50000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142280 -6.5142280 -6.5142277 -6.5142277 -6.5119912 -6.5119912 -6.5116594 -6.5116594 -6.5045396 -6.5045396 -6.5045151 -6.5045151 -5.7618523 -5.7618523 -3.3049217 -3.3049217 -3.2771123 -3.2771123 -3.2564188 -3.2564188 -1.5120858 -1.5120858 -1.5102470 -1.5102470 -1.5079635 -1.5079635 -1.5047867 -1.5047867 -1.5047251 -1.5047251 -1.5022750 -1.5022750 -1.5010555 -1.5010555 -1.4994418 -1.4994418 -1.4985408 -1.4985408 -1.4965509 -1.4965509 -0.0836814 -0.0836814 0.0633004 0.0633004 0.2493095 0.2493095 0.3089823 0.3089823 0.4108442 0.4108442 0.4438812 0.4438812 0.4490879 0.4490879 0.4857447 0.4857447 0.5393497 0.5393497 0.6541296 0.6541296 0.7238793 0.7238793 0.7315216 0.7315216 0.7868150 0.7868150 0.8892539 0.8892539 1.1952459 1.1952459 1.2439625 1.2439625 1.3050471 1.3050471 1.3892943 1.3892943 1.4214392 1.4214392 1.5538150 1.5538150 1.5940191 1.5940191 1.6105258 1.6105258 1.6610450 1.6610450 1.6867743 1.6867743 1.8024210 1.8024210 1.8611523 1.8611523 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3379.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.02027 0.50000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142280 -6.5142280 -6.5142277 -6.5142277 -6.5119912 -6.5119912 -6.5116594 -6.5116594 -6.5045396 -6.5045396 -6.5045151 -6.5045151 -5.7618523 -5.7618523 -3.3049217 -3.3049217 -3.2771123 -3.2771123 -3.2564188 -3.2564188 -1.5120856 -1.5120856 -1.5102472 -1.5102472 -1.5079634 -1.5079634 -1.5047877 -1.5047877 -1.5047242 -1.5047242 -1.5022748 -1.5022748 -1.5010555 -1.5010555 -1.4994418 -1.4994418 -1.4985408 -1.4985408 -1.4965509 -1.4965509 -0.0836750 -0.0836750 0.0632883 0.0632883 0.2492736 0.2492736 0.3090284 0.3090284 0.4108429 0.4108429 0.4438772 0.4438772 0.4491026 0.4491026 0.4857470 0.4857470 0.5393388 0.5393388 0.6541245 0.6541245 0.7236700 0.7236700 0.7317201 0.7317201 0.7868389 0.7868389 0.8893170 0.8893170 1.1946841 1.1946841 1.2444280 1.2444280 1.3050699 1.3050699 1.3891712 1.3891712 1.4214508 1.4214508 1.5537901 1.5537901 1.5936422 1.5936422 1.6110534 1.6110534 1.6611044 1.6611044 1.6867702 1.6867702 1.8024907 1.8024907 1.8611926 1.8611926 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3379.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.02140 0.50000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142280 -6.5142280 -6.5142277 -6.5142277 -6.5119912 -6.5119912 -6.5116594 -6.5116594 -6.5045396 -6.5045396 -6.5045151 -6.5045151 -5.7618523 -5.7618523 -3.3049217 -3.3049217 -3.2771123 -3.2771123 -3.2564188 -3.2564188 -1.5120855 -1.5120855 -1.5102473 -1.5102473 -1.5079633 -1.5079633 -1.5047887 -1.5047887 -1.5047234 -1.5047234 -1.5022745 -1.5022745 -1.5010555 -1.5010555 -1.4994417 -1.4994417 -1.4985408 -1.4985408 -1.4965509 -1.4965509 -0.0836682 -0.0836682 0.0632755 0.0632755 0.2492357 0.2492357 0.3090771 0.3090771 0.4108416 0.4108416 0.4438730 0.4438730 0.4491181 0.4491181 0.4857495 0.4857495 0.5393273 0.5393273 0.6541192 0.6541192 0.7234598 0.7234598 0.7319188 0.7319188 0.7868644 0.7868644 0.8893837 0.8893837 1.1941030 1.1941030 1.2449061 1.2449061 1.3050953 1.3050953 1.3890413 1.3890413 1.4214630 1.4214630 1.5537619 1.5537619 1.5932756 1.5932756 1.6115799 1.6115799 1.6611680 1.6611680 1.6867659 1.6867659 1.8025643 1.8025643 1.8612351 1.8612351 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3379.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.02252 0.50000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142280 -6.5142280 -6.5142277 -6.5142277 -6.5119912 -6.5119912 -6.5116594 -6.5116594 -6.5045396 -6.5045396 -6.5045151 -6.5045151 -5.7618523 -5.7618523 -3.3049217 -3.3049217 -3.2771123 -3.2771123 -3.2564188 -3.2564188 -1.5120854 -1.5120854 -1.5102475 -1.5102475 -1.5079632 -1.5079632 -1.5047897 -1.5047897 -1.5047225 -1.5047225 -1.5022742 -1.5022742 -1.5010554 -1.5010554 -1.4994417 -1.4994417 -1.4985408 -1.4985408 -1.4965508 -1.4965508 -0.0836610 -0.0836610 0.0632621 0.0632621 0.2491959 0.2491959 0.3091284 0.3091284 0.4108402 0.4108402 0.4438686 0.4438686 0.4491345 0.4491345 0.4857521 0.4857521 0.5393151 0.5393151 0.6541136 0.6541136 0.7232489 0.7232489 0.7321176 0.7321176 0.7868913 0.7868913 0.8894539 0.8894539 1.1935038 1.1935038 1.2453954 1.2453954 1.3051234 1.3051234 1.3889048 1.3889048 1.4214756 1.4214756 1.5537302 1.5537302 1.5929198 1.5929198 1.6121049 1.6121049 1.6612361 1.6612361 1.6867615 1.6867615 1.8026418 1.8026418 1.8612800 1.8612800 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7097.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.02365 0.50000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142280 -6.5142280 -6.5142277 -6.5142277 -6.5119912 -6.5119912 -6.5116594 -6.5116594 -6.5045397 -6.5045397 -6.5045150 -6.5045150 -5.7618523 -5.7618523 -3.3049217 -3.3049217 -3.2771123 -3.2771123 -3.2564188 -3.2564188 -1.5120853 -1.5120853 -1.5102477 -1.5102477 -1.5079631 -1.5079631 -1.5047907 -1.5047907 -1.5047216 -1.5047216 -1.5022739 -1.5022739 -1.5010554 -1.5010554 -1.4994416 -1.4994416 -1.4985408 -1.4985408 -1.4965508 -1.4965508 -0.0836534 -0.0836534 0.0632479 0.0632479 0.2491542 0.2491542 0.3091821 0.3091821 0.4108387 0.4108387 0.4438639 0.4438639 0.4491517 0.4491517 0.4857548 0.4857548 0.5393024 0.5393024 0.6541077 0.6541077 0.7230372 0.7230372 0.7323164 0.7323164 0.7869197 0.7869197 0.8895276 0.8895276 1.1928877 1.1928877 1.2458944 1.2458944 1.3051546 1.3051546 1.3887616 1.3887616 1.4214889 1.4214889 1.5536945 1.5536945 1.5925753 1.5925753 1.6126283 1.6126283 1.6613087 1.6613087 1.6867571 1.6867571 1.8027233 1.8027233 1.8613271 1.8613271 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7097.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.02477 0.50000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142280 -6.5142280 -6.5142277 -6.5142277 -6.5119912 -6.5119912 -6.5116594 -6.5116594 -6.5045397 -6.5045397 -6.5045150 -6.5045150 -5.7618523 -5.7618523 -3.3049217 -3.3049217 -3.2771123 -3.2771123 -3.2564188 -3.2564188 -1.5120852 -1.5120852 -1.5102479 -1.5102479 -1.5079630 -1.5079630 -1.5047917 -1.5047917 -1.5047207 -1.5047207 -1.5022735 -1.5022735 -1.5010554 -1.5010554 -1.4994416 -1.4994416 -1.4985407 -1.4985407 -1.4965508 -1.4965508 -0.0836455 -0.0836455 0.0632331 0.0632331 0.2491105 0.2491105 0.3092384 0.3092384 0.4108371 0.4108371 0.4438590 0.4438590 0.4491697 0.4491697 0.4857577 0.4857577 0.5392890 0.5392890 0.6541015 0.6541015 0.7228250 0.7228250 0.7325150 0.7325150 0.7869496 0.7869496 0.8896049 0.8896049 1.1922558 1.1922558 1.2464019 1.2464019 1.3051889 1.3051889 1.3886119 1.3886119 1.4215026 1.4215026 1.5536548 1.5536548 1.5922423 1.5922423 1.6131496 1.6131496 1.6613861 1.6613861 1.6867526 1.6867526 1.8028086 1.8028086 1.8613765 1.8613765 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3379.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.02590 0.50000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142280 -6.5142280 -6.5142277 -6.5142277 -6.5119912 -6.5119912 -6.5116594 -6.5116594 -6.5045397 -6.5045397 -6.5045150 -6.5045150 -5.7618523 -5.7618523 -3.3049217 -3.3049217 -3.2771123 -3.2771123 -3.2564188 -3.2564188 -1.5120851 -1.5120851 -1.5102481 -1.5102481 -1.5079629 -1.5079629 -1.5047928 -1.5047928 -1.5047198 -1.5047198 -1.5022732 -1.5022732 -1.5010554 -1.5010554 -1.4994415 -1.4994415 -1.4985407 -1.4985407 -1.4965507 -1.4965507 -0.0836373 -0.0836373 0.0632176 0.0632176 0.2490649 0.2490649 0.3092972 0.3092972 0.4108354 0.4108354 0.4438539 0.4438539 0.4491885 0.4491885 0.4857607 0.4857607 0.5392751 0.5392751 0.6540950 0.6540950 0.7226124 0.7226124 0.7327133 0.7327133 0.7869810 0.7869810 0.8896858 0.8896858 1.1916090 1.1916090 1.2469166 1.2469166 1.3052267 1.3052267 1.3884557 1.3884557 1.4215169 1.4215169 1.5536106 1.5536106 1.5919213 1.5919213 1.6136686 1.6136686 1.6614684 1.6614684 1.6867481 1.6867481 1.8028978 1.8028978 1.8614282 1.8614282 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3379.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.02703 0.50000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142280 -6.5142280 -6.5142277 -6.5142277 -6.5119912 -6.5119912 -6.5116594 -6.5116594 -6.5045397 -6.5045397 -6.5045150 -6.5045150 -5.7618523 -5.7618523 -3.3049217 -3.3049217 -3.2771123 -3.2771123 -3.2564188 -3.2564188 -1.5120849 -1.5120849 -1.5102484 -1.5102484 -1.5079628 -1.5079628 -1.5047939 -1.5047939 -1.5047189 -1.5047189 -1.5022728 -1.5022728 -1.5010554 -1.5010554 -1.4994415 -1.4994415 -1.4985407 -1.4985407 -1.4965507 -1.4965507 -0.0836286 -0.0836286 0.0632014 0.0632014 0.2490174 0.2490174 0.3093584 0.3093584 0.4108337 0.4108337 0.4438486 0.4438486 0.4492081 0.4492081 0.4857639 0.4857639 0.5392605 0.5392605 0.6540883 0.6540883 0.7223993 0.7223993 0.7329113 0.7329113 0.7870140 0.7870140 0.8897702 0.8897702 1.1909484 1.1909484 1.2474372 1.2474372 1.3052682 1.3052682 1.3882930 1.3882930 1.4215316 1.4215316 1.5535616 1.5535616 1.5916126 1.5916126 1.6141849 1.6141849 1.6615558 1.6615558 1.6867436 1.6867436 1.8029909 1.8029909 1.8614821 1.8614821 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3208.392 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 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142285 -6.5142285 -6.5142280 -6.5142280 -6.5119922 -6.5119922 -6.5116616 -6.5116616 -6.5045411 -6.5045411 -6.5045230 -6.5045230 -5.7618524 -5.7618524 -3.3049217 -3.3049217 -3.2771128 -3.2771128 -3.2564195 -3.2564195 -1.5120913 -1.5120913 -1.5102626 -1.5102626 -1.5079680 -1.5079680 -1.5047959 -1.5047959 -1.5047356 -1.5047356 -1.5022747 -1.5022747 -1.5010767 -1.5010767 -1.4994491 -1.4994491 -1.4985727 -1.4985727 -1.4966574 -1.4966574 -0.0836196 -0.0836196 0.0631844 0.0631844 0.2489680 0.2489680 0.3094220 0.3094220 0.4108290 0.4108290 0.4438416 0.4438416 0.4492262 0.4492262 0.4857665 0.4857665 0.5392443 0.5392443 0.6540793 0.6540793 0.7221828 0.7221828 0.7331064 0.7331064 0.7870477 0.7870477 0.8898560 0.8898560 1.1902724 1.1902724 1.2479616 1.2479616 1.3053120 1.3053120 1.3881239 1.3881239 1.4215434 1.4215434 1.5534796 1.5534796 1.5912956 1.5912956 1.6146905 1.6146905 1.6615280 1.6615280 1.6867359 1.6867359 1.8030822 1.8030822 1.8615170 1.8615170 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3437.563 Mflops Seclr4(Backtransform (CPU)) : 0.010 1165.971 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.02928 0.50000 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142285 -6.5142285 -6.5142280 -6.5142280 -6.5119922 -6.5119922 -6.5116616 -6.5116616 -6.5045411 -6.5045411 -6.5045230 -6.5045230 -5.7618524 -5.7618524 -3.3049217 -3.3049217 -3.2771128 -3.2771128 -3.2564195 -3.2564195 -1.5120912 -1.5120912 -1.5102628 -1.5102628 -1.5079679 -1.5079679 -1.5047969 -1.5047969 -1.5047348 -1.5047348 -1.5022743 -1.5022743 -1.5010767 -1.5010767 -1.4994491 -1.4994491 -1.4985727 -1.4985727 -1.4966575 -1.4966575 -0.0836103 -0.0836103 0.0631668 0.0631668 0.2489167 0.2489167 0.3094881 0.3094881 0.4108271 0.4108271 0.4438358 0.4438358 0.4492475 0.4492475 0.4857700 0.4857700 0.5392285 0.5392285 0.6540720 0.6540720 0.7219690 0.7219690 0.7333035 0.7333035 0.7870838 0.7870838 0.8899474 0.8899474 1.1895868 1.1895868 1.2484906 1.2484906 1.3053619 1.3053619 1.3879485 1.3879485 1.4215590 1.4215590 1.5534206 1.5534206 1.5910123 1.5910123 1.6152007 1.6152007 1.6616262 1.6616262 1.6867314 1.6867314 1.8031830 1.8031830 1.8615756 1.8615756 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3208.392 Mflops Seclr4(Backtransform (CPU)) : 0.010 1165.971 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.03041 0.50000 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142285 -6.5142285 -6.5142280 -6.5142280 -6.5119922 -6.5119922 -6.5116616 -6.5116616 -6.5045412 -6.5045412 -6.5045229 -6.5045229 -5.7618524 -5.7618524 -3.3049217 -3.3049217 -3.2771128 -3.2771128 -3.2564195 -3.2564195 -1.5120910 -1.5120910 -1.5102631 -1.5102631 -1.5079678 -1.5079678 -1.5047980 -1.5047980 -1.5047340 -1.5047340 -1.5022739 -1.5022739 -1.5010768 -1.5010768 -1.4994490 -1.4994490 -1.4985727 -1.4985727 -1.4966577 -1.4966577 -0.0836005 -0.0836005 0.0631485 0.0631485 0.2488636 0.2488636 0.3095567 0.3095567 0.4108251 0.4108251 0.4438298 0.4438298 0.4492696 0.4492696 0.4857736 0.4857736 0.5392121 0.5392121 0.6540644 0.6540644 0.7217551 0.7217551 0.7335001 0.7335001 0.7871215 0.7871215 0.8900424 0.8900424 1.1888899 1.1888899 1.2490222 1.2490222 1.3054163 1.3054163 1.3877668 1.3877668 1.4215751 1.4215751 1.5533559 1.5533559 1.5907424 1.5907424 1.6157072 1.6157072 1.6617300 1.6617300 1.6867269 1.6867269 1.8032875 1.8032875 1.8616364 1.8616364 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4010.490 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3437.563 Mflops Seclr4(Backtransform (CPU)) : 0.010 1165.971 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.03153 0.50000 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142285 -6.5142285 -6.5142280 -6.5142280 -6.5119922 -6.5119922 -6.5116616 -6.5116616 -6.5045412 -6.5045412 -6.5045229 -6.5045229 -5.7618524 -5.7618524 -3.3049217 -3.3049217 -3.2771128 -3.2771128 -3.2564195 -3.2564195 -1.5120909 -1.5120909 -1.5102634 -1.5102634 -1.5079677 -1.5079677 -1.5047991 -1.5047991 -1.5047332 -1.5047332 -1.5022734 -1.5022734 -1.5010768 -1.5010768 -1.4994489 -1.4994489 -1.4985727 -1.4985727 -1.4966579 -1.4966579 -0.0835904 -0.0835904 0.0631296 0.0631296 0.2488086 0.2488086 0.3096277 0.3096277 0.4108231 0.4108231 0.4438236 0.4438236 0.4492925 0.4492925 0.4857773 0.4857773 0.5391951 0.5391951 0.6540566 0.6540566 0.7215409 0.7215409 0.7336960 0.7336960 0.7871608 0.7871608 0.8901408 0.8901408 1.1881824 1.1881824 1.2495552 1.2495552 1.3054757 1.3054757 1.3875790 1.3875790 1.4215916 1.4215916 1.5532853 1.5532853 1.5904863 1.5904863 1.6162099 1.6162099 1.6618397 1.6618397 1.6867225 1.6867225 1.8033959 1.8033959 1.8616994 1.8616994 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5156.345 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2187.540 Mflops Seclr4(Backtransform (CPU)) : 0.010 1165.971 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.03266 0.50000 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142285 -6.5142285 -6.5142280 -6.5142280 -6.5119922 -6.5119922 -6.5116616 -6.5116616 -6.5045412 -6.5045412 -6.5045229 -6.5045229 -5.7618524 -5.7618524 -3.3049217 -3.3049217 -3.2771128 -3.2771128 -3.2564195 -3.2564195 -1.5120908 -1.5120908 -1.5102637 -1.5102637 -1.5079676 -1.5079676 -1.5048002 -1.5048002 -1.5047323 -1.5047323 -1.5022730 -1.5022730 -1.5010769 -1.5010769 -1.4994489 -1.4994489 -1.4985727 -1.4985727 -1.4966581 -1.4966581 -0.0835800 -0.0835800 0.0631099 0.0631099 0.2487519 0.2487519 0.3097011 0.3097011 0.4108209 0.4108209 0.4438172 0.4438172 0.4493162 0.4493162 0.4857812 0.4857812 0.5391775 0.5391775 0.6540484 0.6540484 0.7213267 0.7213267 0.7338912 0.7338912 0.7872018 0.7872018 0.8902428 0.8902428 1.1874650 1.1874650 1.2500887 1.2500887 1.3055404 1.3055404 1.3873850 1.3873850 1.4216085 1.4216085 1.5532084 1.5532084 1.5902443 1.5902443 1.6167083 1.6167083 1.6619555 1.6619555 1.6867182 1.6867182 1.8035081 1.8035081 1.8617648 1.8617648 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4010.490 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4010.490 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.210 2291.709 Mflops Seclr4(Backtransform (CPU)) : 0.020 582.986 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.03378 0.50000 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142285 -6.5142285 -6.5142280 -6.5142280 -6.5119922 -6.5119922 -6.5116616 -6.5116616 -6.5045413 -6.5045413 -6.5045228 -6.5045228 -5.7618524 -5.7618524 -3.3049217 -3.3049217 -3.2771128 -3.2771128 -3.2564195 -3.2564195 -1.5120906 -1.5120906 -1.5102640 -1.5102640 -1.5079675 -1.5079675 -1.5048013 -1.5048013 -1.5047314 -1.5047314 -1.5022726 -1.5022726 -1.5010769 -1.5010769 -1.4994488 -1.4994488 -1.4985727 -1.4985727 -1.4966583 -1.4966583 -0.0835691 -0.0835691 0.0630896 0.0630896 0.2486933 0.2486933 0.3097769 0.3097769 0.4108187 0.4108187 0.4438105 0.4438105 0.4493408 0.4493408 0.4857853 0.4857853 0.5391593 0.5391593 0.6540400 0.6540400 0.7211122 0.7211122 0.7340857 0.7340857 0.7872444 0.7872444 0.8903483 0.8903483 1.1867384 1.1867384 1.2506216 1.2506216 1.3056106 1.3056106 1.3871850 1.3871850 1.4216258 1.4216258 1.5531250 1.5531250 1.5900167 1.5900167 1.6172023 1.6172023 1.6620775 1.6620775 1.6867142 1.6867142 1.8036241 1.8036241 1.8618324 1.8618324 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 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) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4010.490 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4010.490 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.190 2532.941 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.03491 0.50000 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142285 -6.5142285 -6.5142280 -6.5142280 -6.5119922 -6.5119922 -6.5116616 -6.5116616 -6.5045413 -6.5045413 -6.5045228 -6.5045228 -5.7618524 -5.7618524 -3.3049217 -3.3049217 -3.2771128 -3.2771128 -3.2564195 -3.2564195 -1.5120905 -1.5120905 -1.5102643 -1.5102643 -1.5079674 -1.5079674 -1.5048025 -1.5048025 -1.5047305 -1.5047305 -1.5022721 -1.5022721 -1.5010770 -1.5010770 -1.4994488 -1.4994488 -1.4985727 -1.4985727 -1.4966584 -1.4966584 -0.0835579 -0.0835579 0.0630686 0.0630686 0.2486329 0.2486329 0.3098550 0.3098550 0.4108164 0.4108164 0.4438037 0.4438037 0.4493661 0.4493661 0.4857895 0.4857895 0.5391405 0.5391405 0.6540313 0.6540313 0.7208977 0.7208977 0.7342795 0.7342795 0.7872887 0.7872887 0.8904572 0.8904572 1.1860032 1.1860032 1.2511531 1.2511531 1.3056868 1.3056868 1.3869789 1.3869789 1.4216434 1.4216434 1.5530348 1.5530348 1.5898037 1.5898037 1.6176913 1.6176913 1.6622061 1.6622061 1.6867104 1.6867104 1.8037438 1.8037438 1.8619022 1.8619022 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4010.490 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7218.883 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3208.392 Mflops Seclr4(Backtransform (CPU)) : 0.010 1165.971 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.03604 0.50000 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142285 -6.5142285 -6.5142280 -6.5142280 -6.5119922 -6.5119922 -6.5116616 -6.5116616 -6.5045414 -6.5045414 -6.5045227 -6.5045227 -5.7618524 -5.7618524 -3.3049217 -3.3049217 -3.2771128 -3.2771128 -3.2564195 -3.2564195 -1.5120903 -1.5120903 -1.5102646 -1.5102646 -1.5079672 -1.5079672 -1.5048036 -1.5048036 -1.5047296 -1.5047296 -1.5022716 -1.5022716 -1.5010770 -1.5010770 -1.4994487 -1.4994487 -1.4985726 -1.4985726 -1.4966586 -1.4966586 -0.0835464 -0.0835464 0.0630470 0.0630470 0.2485708 0.2485708 0.3099355 0.3099355 0.4108140 0.4108140 0.4437966 0.4437966 0.4493923 0.4493923 0.4857939 0.4857939 0.5391211 0.5391211 0.6540223 0.6540223 0.7206832 0.7206832 0.7344725 0.7344725 0.7873348 0.7873348 0.8905696 0.8905696 1.1852599 1.1852599 1.2516822 1.2516822 1.3057693 1.3057693 1.3867670 1.3867670 1.4216615 1.4216615 1.5529376 1.5529376 1.5896058 1.5896058 1.6181752 1.6181752 1.6623413 1.6623413 1.6867069 1.6867069 1.8038674 1.8038674 1.8619743 1.8619743 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3208.392 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.03716 0.50000 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142284 -6.5142284 -6.5142280 -6.5142280 -6.5119922 -6.5119922 -6.5116616 -6.5116616 -6.5045414 -6.5045414 -6.5045227 -6.5045227 -5.7618524 -5.7618524 -3.3049217 -3.3049217 -3.2771128 -3.2771128 -3.2564195 -3.2564195 -1.5120902 -1.5120902 -1.5102649 -1.5102649 -1.5079671 -1.5079671 -1.5048048 -1.5048048 -1.5047287 -1.5047287 -1.5022711 -1.5022711 -1.5010771 -1.5010771 -1.4994486 -1.4994486 -1.4985726 -1.4985726 -1.4966588 -1.4966588 -0.0835344 -0.0835344 0.0630246 0.0630246 0.2485070 0.2485070 0.3100183 0.3100183 0.4108115 0.4108115 0.4437893 0.4437893 0.4494192 0.4494192 0.4857985 0.4857985 0.5391012 0.5391012 0.6540131 0.6540131 0.7204686 0.7204686 0.7346645 0.7346645 0.7873825 0.7873825 0.8906855 0.8906855 1.1845091 1.1845091 1.2522080 1.2522080 1.3058585 1.3058585 1.3865491 1.3865491 1.4216798 1.4216798 1.5528331 1.5528331 1.5894230 1.5894230 1.6186535 1.6186535 1.6624835 1.6624835 1.6867037 1.6867037 1.8039946 1.8039946 1.8620487 1.8620487 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4010.490 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3437.563 Mflops Seclr4(Backtransform (CPU)) : 0.010 1165.971 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.03829 0.50000 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142284 -6.5142284 -6.5142280 -6.5142280 -6.5119923 -6.5119923 -6.5116615 -6.5116615 -6.5045415 -6.5045415 -6.5045226 -6.5045226 -5.7618524 -5.7618524 -3.3049217 -3.3049217 -3.2771128 -3.2771128 -3.2564195 -3.2564195 -1.5120900 -1.5120900 -1.5102653 -1.5102653 -1.5079670 -1.5079670 -1.5048060 -1.5048060 -1.5047278 -1.5047278 -1.5022706 -1.5022706 -1.5010771 -1.5010771 -1.4994485 -1.4994485 -1.4985726 -1.4985726 -1.4966590 -1.4966590 -0.0835221 -0.0835221 0.0630016 0.0630016 0.2484414 0.2484414 0.3101034 0.3101034 0.4108089 0.4108089 0.4437818 0.4437818 0.4494470 0.4494470 0.4858032 0.4858032 0.5390806 0.5390806 0.6540036 0.6540036 0.7202540 0.7202540 0.7348557 0.7348557 0.7874320 0.7874320 0.8908048 0.8908048 1.1837512 1.1837512 1.2527296 1.2527296 1.3059548 1.3059548 1.3863255 1.3863255 1.4216986 1.4216986 1.5527211 1.5527211 1.5892557 1.5892557 1.6191261 1.6191261 1.6626328 1.6626328 1.6867009 1.6867009 1.8041256 1.8041256 1.8621253 1.8621253 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3208.392 Mflops Seclr4(Backtransform (CPU)) : 0.010 1165.971 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.03941 0.50000 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142284 -6.5142284 -6.5142280 -6.5142280 -6.5119923 -6.5119923 -6.5116615 -6.5116615 -6.5045415 -6.5045415 -6.5045226 -6.5045226 -5.7618524 -5.7618524 -3.3049217 -3.3049217 -3.2771128 -3.2771128 -3.2564195 -3.2564195 -1.5120898 -1.5120898 -1.5102656 -1.5102656 -1.5079668 -1.5079668 -1.5048072 -1.5048072 -1.5047269 -1.5047269 -1.5022701 -1.5022701 -1.5010772 -1.5010772 -1.4994485 -1.4994485 -1.4985726 -1.4985726 -1.4966591 -1.4966591 -0.0835095 -0.0835095 0.0629778 0.0629778 0.2483741 0.2483741 0.3101907 0.3101907 0.4108063 0.4108063 0.4437741 0.4437741 0.4494755 0.4494755 0.4858080 0.4858080 0.5390594 0.5390594 0.6539938 0.6539938 0.7200394 0.7200394 0.7350460 0.7350460 0.7874833 0.7874833 0.8909276 0.8909276 1.1829866 1.1829866 1.2532463 1.2532463 1.3060586 1.3060586 1.3860962 1.3860962 1.4217176 1.4217176 1.5526015 1.5526015 1.5891040 1.5891040 1.6195925 1.6195925 1.6627894 1.6627894 1.6866985 1.6866985 1.8042603 1.8042603 1.8622042 1.8622042 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3437.563 Mflops Seclr4(Backtransform (CPU)) : 0.010 1165.971 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.04054 0.50000 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142284 -6.5142284 -6.5142280 -6.5142280 -6.5119923 -6.5119923 -6.5116615 -6.5116615 -6.5045416 -6.5045416 -6.5045225 -6.5045225 -5.7618524 -5.7618524 -3.3049217 -3.3049217 -3.2771128 -3.2771128 -3.2564195 -3.2564195 -1.5120896 -1.5120896 -1.5102660 -1.5102660 -1.5079667 -1.5079667 -1.5048085 -1.5048085 -1.5047260 -1.5047260 -1.5022695 -1.5022695 -1.5010772 -1.5010772 -1.4994484 -1.4994484 -1.4985726 -1.4985726 -1.4966593 -1.4966593 -0.0834965 -0.0834965 0.0629534 0.0629534 0.2483051 0.2483051 0.3102804 0.3102804 0.4108035 0.4108035 0.4437662 0.4437662 0.4495048 0.4495048 0.4858131 0.4858131 0.5390377 0.5390377 0.6539837 0.6539837 0.7198248 0.7198248 0.7352353 0.7352353 0.7875364 0.7875364 0.8910538 0.8910538 1.1822159 1.1822159 1.2537571 1.2537571 1.3061702 1.3061702 1.3858612 1.3858612 1.4217369 1.4217369 1.5524740 1.5524740 1.5889681 1.5889681 1.6200524 1.6200524 1.6629537 1.6629537 1.6866965 1.6866965 1.8043987 1.8043987 1.8622853 1.8622853 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3208.392 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.04167 0.50000 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142284 -6.5142284 -6.5142280 -6.5142280 -6.5119923 -6.5119923 -6.5116615 -6.5116615 -6.5045416 -6.5045416 -6.5045225 -6.5045225 -5.7618524 -5.7618524 -3.3049217 -3.3049217 -3.2771128 -3.2771128 -3.2564195 -3.2564195 -1.5120895 -1.5120895 -1.5102664 -1.5102664 -1.5079665 -1.5079665 -1.5048097 -1.5048097 -1.5047250 -1.5047250 -1.5022690 -1.5022690 -1.5010773 -1.5010773 -1.4994483 -1.4994483 -1.4985726 -1.4985726 -1.4966595 -1.4966595 -0.0834831 -0.0834831 0.0629284 0.0629284 0.2482345 0.2482345 0.3103722 0.3103722 0.4108007 0.4108007 0.4437581 0.4437581 0.4495350 0.4495350 0.4858183 0.4858183 0.5390154 0.5390154 0.6539734 0.6539734 0.7196103 0.7196103 0.7354235 0.7354235 0.7875914 0.7875914 0.8911834 0.8911834 1.1814393 1.1814393 1.2542613 1.2542613 1.3062902 1.3062902 1.3856206 1.3856206 1.4217565 1.4217565 1.5523386 1.5523386 1.5888482 1.5888482 1.6205055 1.6205055 1.6631257 1.6631257 1.6866951 1.6866951 1.8045408 1.8045408 1.8623686 1.8623686 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3208.392 Mflops Seclr4(Backtransform (CPU)) : 0.010 1165.971 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.04279 0.50000 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142284 -6.5142284 -6.5142280 -6.5142280 -6.5119923 -6.5119923 -6.5116615 -6.5116615 -6.5045417 -6.5045417 -6.5045224 -6.5045224 -5.7618524 -5.7618524 -3.3049217 -3.3049217 -3.2771128 -3.2771128 -3.2564195 -3.2564195 -1.5120893 -1.5120893 -1.5102667 -1.5102667 -1.5079664 -1.5079664 -1.5048110 -1.5048110 -1.5047241 -1.5047241 -1.5022684 -1.5022684 -1.5010773 -1.5010773 -1.4994482 -1.4994482 -1.4985726 -1.4985726 -1.4966597 -1.4966597 -0.0834694 -0.0834694 0.0629026 0.0629026 0.2481622 0.2481622 0.3104663 0.3104663 0.4107978 0.4107978 0.4437497 0.4437497 0.4495659 0.4495659 0.4858237 0.4858237 0.5389925 0.5389925 0.6539628 0.6539628 0.7193958 0.7193958 0.7356107 0.7356107 0.7876482 0.7876482 0.8913164 0.8913164 1.1806573 1.1806573 1.2547581 1.2547581 1.3064188 1.3064188 1.3853745 1.3853745 1.4217764 1.4217764 1.5521951 1.5521951 1.5887444 1.5887444 1.6209516 1.6209516 1.6633057 1.6633057 1.6866943 1.6866943 1.8046865 1.8046865 1.8624542 1.8624542 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3208.392 Mflops Seclr4(Backtransform (CPU)) : 0.010 1165.971 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.04392 0.50000 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142284 -6.5142284 -6.5142280 -6.5142280 -6.5119923 -6.5119923 -6.5116615 -6.5116615 -6.5045418 -6.5045418 -6.5045224 -6.5045224 -5.7618524 -5.7618524 -3.3049217 -3.3049217 -3.2771128 -3.2771128 -3.2564195 -3.2564195 -1.5120891 -1.5120891 -1.5102671 -1.5102671 -1.5079662 -1.5079662 -1.5048122 -1.5048122 -1.5047232 -1.5047232 -1.5022678 -1.5022678 -1.5010774 -1.5010774 -1.4994481 -1.4994481 -1.4985726 -1.4985726 -1.4966598 -1.4966598 -0.0834553 -0.0834553 0.0628762 0.0628762 0.2480883 0.2480883 0.3105625 0.3105625 0.4107947 0.4107947 0.4437412 0.4437412 0.4495976 0.4495976 0.4858292 0.4858292 0.5389690 0.5389690 0.6539519 0.6539519 0.7191815 0.7191815 0.7357968 0.7357968 0.7877068 0.7877068 0.8914529 0.8914529 1.1798702 1.1798702 1.2552467 1.2552467 1.3065566 1.3065566 1.3851231 1.3851231 1.4217966 1.4217966 1.5520434 1.5520434 1.5886567 1.5886567 1.6213902 1.6213902 1.6634939 1.6634939 1.6866942 1.6866942 1.8048359 1.8048359 1.8625420 1.8625420 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3208.392 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 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142284 -6.5142284 -6.5142280 -6.5142280 -6.5119923 -6.5119923 -6.5116615 -6.5116615 -6.5045418 -6.5045418 -6.5045223 -6.5045223 -5.7618524 -5.7618524 -3.3049217 -3.3049217 -3.2771128 -3.2771128 -3.2564195 -3.2564195 -1.5120889 -1.5120889 -1.5102675 -1.5102675 -1.5079660 -1.5079660 -1.5048135 -1.5048135 -1.5047222 -1.5047222 -1.5022672 -1.5022672 -1.5010774 -1.5010774 -1.4994481 -1.4994481 -1.4985725 -1.4985725 -1.4966600 -1.4966600 -0.0834408 -0.0834408 0.0628491 0.0628491 0.2480128 0.2480128 0.3106609 0.3106609 0.4107916 0.4107916 0.4437324 0.4437324 0.4496301 0.4496301 0.4858350 0.4858350 0.5389449 0.5389449 0.6539408 0.6539408 0.7189672 0.7189672 0.7359818 0.7359818 0.7877674 0.7877674 0.8915927 0.8915927 1.1790783 1.1790783 1.2557264 1.2557264 1.3067040 1.3067040 1.3848662 1.3848662 1.4218170 1.4218170 1.5518835 1.5518835 1.5885851 1.5885851 1.6218212 1.6218212 1.6636906 1.6636906 1.6866947 1.6866947 1.8049889 1.8049889 1.8626321 1.8626321 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3208.392 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 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142284 -6.5142284 -6.5142280 -6.5142280 -6.5119923 -6.5119923 -6.5116615 -6.5116615 -6.5045419 -6.5045419 -6.5045223 -6.5045223 -5.7618524 -5.7618524 -3.3049217 -3.3049217 -3.2771128 -3.2771128 -3.2564195 -3.2564195 -1.5120887 -1.5120887 -1.5102679 -1.5102679 -1.5079659 -1.5079659 -1.5048148 -1.5048148 -1.5047213 -1.5047213 -1.5022666 -1.5022666 -1.5010775 -1.5010775 -1.4994480 -1.4994480 -1.4985725 -1.4985725 -1.4966601 -1.4966601 -0.0834260 -0.0834260 0.0628213 0.0628213 0.2479357 0.2479357 0.3107615 0.3107615 0.4107884 0.4107884 0.4437235 0.4437235 0.4496633 0.4496633 0.4858409 0.4858409 0.5389203 0.5389203 0.6539294 0.6539294 0.7187531 0.7187531 0.7361657 0.7361657 0.7878299 0.7878299 0.8917359 0.8917359 1.1782820 1.1782820 1.2561965 1.2561965 1.3068613 1.3068613 1.3846042 1.3846042 1.4218376 1.4218376 1.5517154 1.5517154 1.5885298 1.5885298 1.6222442 1.6222442 1.6638958 1.6638958 1.6866961 1.6866961 1.8051455 1.8051455 1.8627244 1.8627244 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3208.392 Mflops Seclr4(Backtransform (CPU)) : 0.010 1165.971 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.04730 0.50000 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142284 -6.5142284 -6.5142280 -6.5142280 -6.5119923 -6.5119923 -6.5116615 -6.5116615 -6.5045419 -6.5045419 -6.5045222 -6.5045222 -5.7618524 -5.7618524 -3.3049217 -3.3049217 -3.2771128 -3.2771128 -3.2564195 -3.2564195 -1.5120884 -1.5120884 -1.5102683 -1.5102683 -1.5079657 -1.5079657 -1.5048161 -1.5048161 -1.5047203 -1.5047203 -1.5022660 -1.5022660 -1.5010775 -1.5010775 -1.4994479 -1.4994479 -1.4985725 -1.4985725 -1.4966603 -1.4966603 -0.0834108 -0.0834108 0.0627928 0.0627928 0.2478570 0.2478570 0.3108641 0.3108641 0.4107851 0.4107851 0.4437143 0.4437143 0.4496974 0.4496974 0.4858470 0.4858470 0.5388951 0.5388951 0.6539177 0.6539177 0.7185391 0.7185391 0.7363483 0.7363483 0.7878944 0.7878944 0.8918825 0.8918825 1.1774814 1.1774814 1.2566563 1.2566563 1.3070290 1.3070290 1.3843369 1.3843369 1.4218585 1.4218585 1.5515389 1.5515389 1.5884907 1.5884907 1.6226589 1.6226589 1.6641099 1.6641099 1.6866983 1.6866983 1.8053057 1.8053057 1.8628189 1.8628189 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3208.392 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.04842 0.50000 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142284 -6.5142284 -6.5142280 -6.5142280 -6.5119923 -6.5119923 -6.5116615 -6.5116615 -6.5045420 -6.5045420 -6.5045222 -6.5045222 -5.7618524 -5.7618524 -3.3049217 -3.3049217 -3.2771128 -3.2771128 -3.2564195 -3.2564195 -1.5120882 -1.5120882 -1.5102688 -1.5102688 -1.5079655 -1.5079655 -1.5048174 -1.5048174 -1.5047193 -1.5047193 -1.5022653 -1.5022653 -1.5010775 -1.5010775 -1.4994478 -1.4994478 -1.4985725 -1.4985725 -1.4966605 -1.4966605 -0.0833952 -0.0833952 0.0627637 0.0627637 0.2477768 0.2477768 0.3109689 0.3109689 0.4107817 0.4107817 0.4437050 0.4437050 0.4497322 0.4497322 0.4858533 0.4858533 0.5388693 0.5388693 0.6539058 0.6539058 0.7183252 0.7183252 0.7365297 0.7365297 0.7879608 0.7879608 0.8920324 0.8920324 1.1766769 1.1766769 1.2571051 1.2571051 1.3072076 1.3072076 1.3840645 1.3840645 1.4218795 1.4218795 1.5513542 1.5513542 1.5884677 1.5884677 1.6230651 1.6230651 1.6643328 1.6643328 1.6867015 1.6867015 1.8054694 1.8054694 1.8629156 1.8629156 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3208.392 Mflops Seclr4(Backtransform (CPU)) : 0.010 1165.971 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.04955 0.50000 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142284 -6.5142284 -6.5142280 -6.5142280 -6.5119923 -6.5119923 -6.5116615 -6.5116615 -6.5045420 -6.5045420 -6.5045221 -6.5045221 -5.7618524 -5.7618524 -3.3049217 -3.3049217 -3.2771128 -3.2771128 -3.2564195 -3.2564195 -1.5120880 -1.5120880 -1.5102692 -1.5102692 -1.5079653 -1.5079653 -1.5048187 -1.5048187 -1.5047184 -1.5047184 -1.5022647 -1.5022647 -1.5010776 -1.5010776 -1.4994477 -1.4994477 -1.4985725 -1.4985725 -1.4966606 -1.4966606 -0.0833793 -0.0833793 0.0627339 0.0627339 0.2476951 0.2476951 0.3110758 0.3110758 0.4107782 0.4107782 0.4436954 0.4436954 0.4497677 0.4497677 0.4858598 0.4858598 0.5388429 0.5388429 0.6538936 0.6538936 0.7181115 0.7181115 0.7367099 0.7367099 0.7880293 0.7880293 0.8921857 0.8921857 1.1758687 1.1758687 1.2575422 1.2575422 1.3073973 1.3073973 1.3837870 1.3837870 1.4219008 1.4219008 1.5511613 1.5511613 1.5884608 1.5884608 1.6234625 1.6234625 1.6645649 1.6645649 1.6867057 1.6867057 1.8056367 1.8056367 1.8630145 1.8630145 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3437.563 Mflops Seclr4(Backtransform (CPU)) : 0.010 1165.971 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.05068 0.50000 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142284 -6.5142284 -6.5142280 -6.5142280 -6.5119923 -6.5119923 -6.5116615 -6.5116615 -6.5045421 -6.5045421 -6.5045220 -6.5045220 -5.7618524 -5.7618524 -3.3049217 -3.3049217 -3.2771128 -3.2771128 -3.2564195 -3.2564195 -1.5120878 -1.5120878 -1.5102696 -1.5102696 -1.5079652 -1.5079652 -1.5048200 -1.5048200 -1.5047174 -1.5047174 -1.5022640 -1.5022640 -1.5010776 -1.5010776 -1.4994476 -1.4994476 -1.4985724 -1.4985724 -1.4966608 -1.4966608 -0.0833630 -0.0833630 0.0627034 0.0627034 0.2476119 0.2476119 0.3111847 0.3111847 0.4107746 0.4107746 0.4436856 0.4436856 0.4498041 0.4498041 0.4858664 0.4858664 0.5388160 0.5388160 0.6538811 0.6538811 0.7178979 0.7178979 0.7368888 0.7368888 0.7880998 0.7880998 0.8923423 0.8923423 1.1750571 1.1750571 1.2579671 1.2579671 1.3075986 1.3075986 1.3835046 1.3835046 1.4219222 1.4219222 1.5509603 1.5509603 1.5884699 1.5884699 1.6238508 1.6238508 1.6648062 1.6648062 1.6867111 1.6867111 1.8058076 1.8058076 1.8631157 1.8631157 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3208.392 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 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142284 -6.5142284 -6.5142280 -6.5142280 -6.5119923 -6.5119923 -6.5116615 -6.5116615 -6.5045422 -6.5045422 -6.5045220 -6.5045220 -5.7618524 -5.7618524 -3.3049217 -3.3049217 -3.2771128 -3.2771128 -3.2564195 -3.2564195 -1.5120875 -1.5120875 -1.5102701 -1.5102701 -1.5079650 -1.5079650 -1.5048214 -1.5048214 -1.5047165 -1.5047165 -1.5022633 -1.5022633 -1.5010777 -1.5010777 -1.4994475 -1.4994475 -1.4985724 -1.4985724 -1.4966609 -1.4966609 -0.0833464 -0.0833464 0.0626722 0.0626722 0.2475273 0.2475273 0.3112956 0.3112956 0.4107709 0.4107709 0.4436757 0.4436757 0.4498412 0.4498412 0.4858733 0.4858733 0.5387886 0.5387886 0.6538684 0.6538684 0.7176845 0.7176845 0.7370663 0.7370663 0.7881724 0.7881724 0.8925023 0.8925023 1.1742422 1.1742422 1.2583791 1.2583791 1.3078119 1.3078119 1.3832174 1.3832174 1.4219439 1.4219439 1.5507512 1.5507512 1.5884948 1.5884948 1.6242299 1.6242299 1.6650569 1.6650569 1.6867177 1.6867177 1.8059819 1.8059819 1.8632190 1.8632190 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3437.563 Mflops Seclr4(Backtransform (CPU)) : 0.010 1165.971 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.05293 0.50000 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142284 -6.5142284 -6.5142280 -6.5142280 -6.5119923 -6.5119923 -6.5116615 -6.5116615 -6.5045422 -6.5045422 -6.5045219 -6.5045219 -5.7618524 -5.7618524 -3.3049217 -3.3049217 -3.2771128 -3.2771128 -3.2564195 -3.2564195 -1.5120873 -1.5120873 -1.5102705 -1.5102705 -1.5079648 -1.5079648 -1.5048227 -1.5048227 -1.5047155 -1.5047155 -1.5022626 -1.5022626 -1.5010777 -1.5010777 -1.4994474 -1.4994474 -1.4985724 -1.4985724 -1.4966611 -1.4966611 -0.0833294 -0.0833294 0.0626404 0.0626404 0.2474412 0.2474412 0.3114085 0.3114085 0.4107671 0.4107671 0.4436655 0.4436655 0.4498791 0.4498791 0.4858804 0.4858804 0.5387606 0.5387606 0.6538555 0.6538555 0.7174713 0.7174713 0.7372426 0.7372426 0.7882471 0.7882471 0.8926655 0.8926655 1.1734242 1.1734242 1.2587776 1.2587776 1.3080376 1.3080376 1.3829253 1.3829253 1.4219656 1.4219656 1.5505343 1.5505343 1.5885354 1.5885354 1.6245995 1.6245995 1.6653171 1.6653171 1.6867257 1.6867257 1.8061598 1.8061598 1.8633246 1.8633246 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3208.392 Mflops Seclr4(Backtransform (CPU)) : 0.010 1165.971 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.05405 0.50000 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142284 -6.5142284 -6.5142280 -6.5142280 -6.5119923 -6.5119923 -6.5116615 -6.5116615 -6.5045423 -6.5045423 -6.5045219 -6.5045219 -5.7618524 -5.7618524 -3.3049217 -3.3049217 -3.2771128 -3.2771128 -3.2564195 -3.2564195 -1.5120871 -1.5120871 -1.5102710 -1.5102710 -1.5079646 -1.5079646 -1.5048241 -1.5048241 -1.5047145 -1.5047145 -1.5022619 -1.5022619 -1.5010777 -1.5010777 -1.4994473 -1.4994473 -1.4985724 -1.4985724 -1.4966612 -1.4966612 -0.0833121 -0.0833121 0.0626079 0.0626079 0.2473536 0.2473536 0.3115234 0.3115234 0.4107632 0.4107632 0.4436552 0.4436552 0.4499177 0.4499177 0.4858876 0.4858876 0.5387320 0.5387320 0.6538423 0.6538423 0.7172584 0.7172584 0.7374174 0.7374174 0.7883239 0.7883239 0.8928321 0.8928321 1.1726034 1.1726034 1.2591621 1.2591621 1.3082760 1.3082760 1.3826286 1.3826286 1.4219876 1.4219876 1.5503095 1.5503095 1.5885914 1.5885914 1.6249594 1.6249594 1.6655868 1.6655868 1.6867351 1.6867351 1.8063411 1.8063411 1.8634324 1.8634324 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3262.771 Mflops Seclr4(Backtransform (CPU)) : 0.010 1179.109 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.05518 0.50000 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142284 -6.5142284 -6.5142280 -6.5142280 -6.5119931 -6.5119931 -6.5116677 -6.5116677 -6.5045427 -6.5045427 -6.5045257 -6.5045257 -5.7618524 -5.7618524 -3.3049217 -3.3049217 -3.2771137 -3.2771137 -3.2564200 -3.2564200 -1.5120937 -1.5120937 -1.5103405 -1.5103405 -1.5079665 -1.5079665 -1.5048284 -1.5048284 -1.5047148 -1.5047148 -1.5022669 -1.5022669 -1.5010824 -1.5010824 -1.4995066 -1.4995066 -1.4985877 -1.4985877 -1.4967083 -1.4967083 -0.0832944 -0.0832944 0.0625741 0.0625741 0.2472643 0.2472643 0.3116402 0.3116402 0.4107591 0.4107591 0.4436421 0.4436421 0.4499540 0.4499540 0.4858931 0.4858931 0.5387022 0.5387022 0.6538244 0.6538244 0.7170431 0.7170431 0.7375849 0.7375849 0.7884022 0.7884022 0.8930001 0.8930001 1.1717778 1.1717778 1.2595313 1.2595313 1.3085260 1.3085260 1.3823244 1.3823244 1.4220070 1.4220070 1.5500760 1.5500760 1.5886613 1.5886613 1.6252727 1.6252727 1.6658619 1.6658619 1.6866580 1.6866580 1.8065094 1.8065094 1.8635367 1.8635367 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3495.826 Mflops Seclr4(Backtransform (CPU)) : 0.010 1179.109 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.05631 0.50000 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142284 -6.5142284 -6.5142280 -6.5142280 -6.5119931 -6.5119931 -6.5116677 -6.5116677 -6.5045427 -6.5045427 -6.5045256 -6.5045256 -5.7618524 -5.7618524 -3.3049217 -3.3049217 -3.2771137 -3.2771137 -3.2564199 -3.2564199 -1.5120935 -1.5120935 -1.5103411 -1.5103411 -1.5079663 -1.5079663 -1.5048298 -1.5048298 -1.5047138 -1.5047138 -1.5022662 -1.5022662 -1.5010824 -1.5010824 -1.4995067 -1.4995067 -1.4985878 -1.4985878 -1.4967084 -1.4967084 -0.0832763 -0.0832763 0.0625403 0.0625403 0.2471739 0.2471739 0.3117590 0.3117590 0.4107550 0.4107550 0.4436313 0.4436313 0.4499942 0.4499942 0.4859008 0.4859008 0.5386725 0.5386725 0.6538107 0.6538107 0.7168305 0.7168305 0.7377569 0.7377569 0.7884834 0.7884834 0.8931732 0.8931732 1.1709518 1.1709518 1.2598863 1.2598863 1.3087907 1.3087907 1.3820185 1.3820185 1.4220291 1.4220291 1.5498362 1.5498362 1.5887477 1.5887477 1.6256126 1.6256126 1.6661512 1.6661512 1.6866703 1.6866703 1.8066973 1.8066973 1.8636489 1.8636489 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3262.771 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.05743 0.50000 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142284 -6.5142284 -6.5142280 -6.5142280 -6.5119931 -6.5119931 -6.5116677 -6.5116677 -6.5045428 -6.5045428 -6.5045256 -6.5045256 -5.7618524 -5.7618524 -3.3049217 -3.3049217 -3.2771137 -3.2771137 -3.2564199 -3.2564199 -1.5120932 -1.5120932 -1.5103417 -1.5103417 -1.5079661 -1.5079661 -1.5048312 -1.5048312 -1.5047128 -1.5047128 -1.5022655 -1.5022655 -1.5010824 -1.5010824 -1.4995067 -1.4995067 -1.4985878 -1.4985878 -1.4967085 -1.4967085 -0.0832579 -0.0832579 0.0625058 0.0625058 0.2470823 0.2470823 0.3118797 0.3118797 0.4107508 0.4107508 0.4436203 0.4436203 0.4500351 0.4500351 0.4859086 0.4859086 0.5386423 0.5386423 0.6537967 0.6537967 0.7166181 0.7166181 0.7379274 0.7379274 0.7885667 0.7885667 0.8933495 0.8933495 1.1701235 1.1701235 1.2602259 1.2602259 1.3090690 1.3090690 1.3817081 1.3817081 1.4220514 1.4220514 1.5495893 1.5495893 1.5888489 1.5888489 1.6259423 1.6259423 1.6664501 1.6664501 1.6866845 1.6866845 1.8068886 1.8068886 1.8637634 1.8637634 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3262.771 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.05856 0.50000 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142284 -6.5142284 -6.5142280 -6.5142280 -6.5119931 -6.5119931 -6.5116677 -6.5116677 -6.5045428 -6.5045428 -6.5045255 -6.5045255 -5.7618524 -5.7618524 -3.3049217 -3.3049217 -3.2771137 -3.2771137 -3.2564199 -3.2564199 -1.5120930 -1.5120930 -1.5103423 -1.5103423 -1.5079659 -1.5079659 -1.5048326 -1.5048326 -1.5047118 -1.5047118 -1.5022647 -1.5022647 -1.5010824 -1.5010824 -1.4995068 -1.4995068 -1.4985879 -1.4985879 -1.4967086 -1.4967086 -0.0832391 -0.0832391 0.0624707 0.0624707 0.2469893 0.2469893 0.3120022 0.3120022 0.4107464 0.4107464 0.4436092 0.4436092 0.4500767 0.4500767 0.4859167 0.4859167 0.5386115 0.5386115 0.6537825 0.6537825 0.7164060 0.7164060 0.7380964 0.7380964 0.7886523 0.7886523 0.8935291 0.8935291 1.1692930 1.1692930 1.2605496 1.2605496 1.3093612 1.3093612 1.3813933 1.3813933 1.4220738 1.4220738 1.5493354 1.5493354 1.5889645 1.5889645 1.6262618 1.6262618 1.6667587 1.6667587 1.6867008 1.6867008 1.8070833 1.8070833 1.8638800 1.8638800 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3262.771 Mflops Seclr4(Backtransform (CPU)) : 0.010 1179.109 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.05968 0.50000 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142284 -6.5142284 -6.5142280 -6.5142280 -6.5119931 -6.5119931 -6.5116677 -6.5116677 -6.5045429 -6.5045429 -6.5045255 -6.5045255 -5.7618524 -5.7618524 -3.3049217 -3.3049217 -3.2771137 -3.2771137 -3.2564199 -3.2564199 -1.5120927 -1.5120927 -1.5103430 -1.5103430 -1.5079657 -1.5079657 -1.5048339 -1.5048339 -1.5047108 -1.5047108 -1.5022639 -1.5022639 -1.5010824 -1.5010824 -1.4995068 -1.4995068 -1.4985879 -1.4985879 -1.4967087 -1.4967087 -0.0832200 -0.0832200 0.0624348 0.0624348 0.2468950 0.2468950 0.3121267 0.3121267 0.4107420 0.4107420 0.4435978 0.4435978 0.4501191 0.4501191 0.4859249 0.4859249 0.5385802 0.5385802 0.6537680 0.6537680 0.7161941 0.7161941 0.7382639 0.7382639 0.7887401 0.7887401 0.8937120 0.8937120 1.1684605 1.1684605 1.2608570 1.2608570 1.3096675 1.3096675 1.3810742 1.3810742 1.4220963 1.4220963 1.5490747 1.5490747 1.5890944 1.5890944 1.6265708 1.6265708 1.6670768 1.6670768 1.6867192 1.6867192 1.8072813 1.8072813 1.8639988 1.8639988 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3262.771 Mflops Seclr4(Backtransform (CPU)) : 0.010 1179.109 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.06081 0.50000 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142284 -6.5142284 -6.5142280 -6.5142280 -6.5119931 -6.5119931 -6.5116677 -6.5116677 -6.5045429 -6.5045429 -6.5045254 -6.5045254 -5.7618524 -5.7618524 -3.3049217 -3.3049217 -3.2771137 -3.2771137 -3.2564199 -3.2564199 -1.5120924 -1.5120924 -1.5103436 -1.5103436 -1.5079655 -1.5079655 -1.5048353 -1.5048353 -1.5047099 -1.5047099 -1.5022631 -1.5022631 -1.5010824 -1.5010824 -1.4995069 -1.4995069 -1.4985880 -1.4985880 -1.4967088 -1.4967088 -0.0832005 -0.0832005 0.0623984 0.0623984 0.2467994 0.2467994 0.3122529 0.3122529 0.4107375 0.4107375 0.4435862 0.4435862 0.4501622 0.4501622 0.4859334 0.4859334 0.5385484 0.5385484 0.6537532 0.6537532 0.7159825 0.7159825 0.7384299 0.7384299 0.7888303 0.7888303 0.8938980 0.8938980 1.1676260 1.1676260 1.2611479 1.2611479 1.3099881 1.3099881 1.3807509 1.3807509 1.4221189 1.4221189 1.5488076 1.5488076 1.5892382 1.5892382 1.6268694 1.6268694 1.6674044 1.6674044 1.6867400 1.6867400 1.8074827 1.8074827 1.8641197 1.8641197 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3262.771 Mflops Seclr4(Backtransform (CPU)) : 0.010 1179.109 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.06194 0.50000 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142284 -6.5142284 -6.5142280 -6.5142280 -6.5119931 -6.5119931 -6.5116677 -6.5116677 -6.5045430 -6.5045430 -6.5045254 -6.5045254 -5.7618524 -5.7618524 -3.3049217 -3.3049217 -3.2771137 -3.2771137 -3.2564199 -3.2564199 -1.5120922 -1.5120922 -1.5103443 -1.5103443 -1.5079653 -1.5079653 -1.5048367 -1.5048367 -1.5047089 -1.5047089 -1.5022623 -1.5022623 -1.5010824 -1.5010824 -1.4995069 -1.4995069 -1.4985880 -1.4985880 -1.4967089 -1.4967089 -0.0831807 -0.0831807 0.0623612 0.0623612 0.2467025 0.2467025 0.3123810 0.3123810 0.4107328 0.4107328 0.4435745 0.4435745 0.4502061 0.4502061 0.4859422 0.4859422 0.5385160 0.5385160 0.6537383 0.6537383 0.7157711 0.7157711 0.7385942 0.7385942 0.7889227 0.7889227 0.8940873 0.8940873 1.1667898 1.1667898 1.2614219 1.2614219 1.3103231 1.3103231 1.3804235 1.3804235 1.4221416 1.4221416 1.5485342 1.5485342 1.5893955 1.5893955 1.6271575 1.6271575 1.6677413 1.6677413 1.6867634 1.6867634 1.8076874 1.8076874 1.8642428 1.8642428 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3262.771 Mflops Seclr4(Backtransform (CPU)) : 0.010 1179.109 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.06306 0.50000 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142284 -6.5142284 -6.5142280 -6.5142280 -6.5119931 -6.5119931 -6.5116677 -6.5116677 -6.5045431 -6.5045431 -6.5045253 -6.5045253 -5.7618524 -5.7618524 -3.3049217 -3.3049217 -3.2771138 -3.2771138 -3.2564199 -3.2564199 -1.5120919 -1.5120919 -1.5103449 -1.5103449 -1.5079651 -1.5079651 -1.5048381 -1.5048381 -1.5047079 -1.5047079 -1.5022615 -1.5022615 -1.5010825 -1.5010825 -1.4995070 -1.4995070 -1.4985881 -1.4985881 -1.4967090 -1.4967090 -0.0831605 -0.0831605 0.0623234 0.0623234 0.2466044 0.2466044 0.3125109 0.3125109 0.4107281 0.4107281 0.4435625 0.4435625 0.4502506 0.4502506 0.4859511 0.4859511 0.5384831 0.5384831 0.6537231 0.6537231 0.7155600 0.7155600 0.7387569 0.7387569 0.7890176 0.7890176 0.8942798 0.8942798 1.1659519 1.1659519 1.2616789 1.2616789 1.3106727 1.3106727 1.3800921 1.3800921 1.4221644 1.4221644 1.5482548 1.5482548 1.5895661 1.5895661 1.6274350 1.6274350 1.6680875 1.6680875 1.6867896 1.6867896 1.8078955 1.8078955 1.8643681 1.8643681 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3262.771 Mflops Seclr4(Backtransform (CPU)) : 0.010 1179.109 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.06419 0.50000 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142284 -6.5142284 -6.5142280 -6.5142280 -6.5119931 -6.5119931 -6.5116677 -6.5116677 -6.5045431 -6.5045431 -6.5045253 -6.5045253 -5.7618524 -5.7618524 -3.3049217 -3.3049217 -3.2771138 -3.2771138 -3.2564199 -3.2564199 -1.5120916 -1.5120916 -1.5103456 -1.5103456 -1.5079649 -1.5079649 -1.5048396 -1.5048396 -1.5047069 -1.5047069 -1.5022607 -1.5022607 -1.5010825 -1.5010825 -1.4995070 -1.4995070 -1.4985881 -1.4985881 -1.4967091 -1.4967091 -0.0831399 -0.0831399 0.0622849 0.0622849 0.2465051 0.2465051 0.3126425 0.3126425 0.4107232 0.4107232 0.4435504 0.4435504 0.4502959 0.4502959 0.4859603 0.4859603 0.5384497 0.5384497 0.6537076 0.6537076 0.7153491 0.7153491 0.7389180 0.7389180 0.7891148 0.7891148 0.8944754 0.8944754 1.1651125 1.1651125 1.2619185 1.2619185 1.3110369 1.3110369 1.3797567 1.3797567 1.4221873 1.4221873 1.5479697 1.5479697 1.5897496 1.5897496 1.6277019 1.6277019 1.6684426 1.6684426 1.6868188 1.6868188 1.8081068 1.8081068 1.8644956 1.8644956 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4078.463 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4588.271 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2224.616 Mflops Seclr4(Backtransform (CPU)) : 0.020 589.554 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.06532 0.50000 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142284 -6.5142284 -6.5142280 -6.5142280 -6.5119931 -6.5119931 -6.5116677 -6.5116677 -6.5045432 -6.5045432 -6.5045252 -6.5045252 -5.7618524 -5.7618524 -3.3049217 -3.3049217 -3.2771138 -3.2771138 -3.2564199 -3.2564199 -1.5120913 -1.5120913 -1.5103463 -1.5103463 -1.5079646 -1.5079646 -1.5048410 -1.5048410 -1.5047060 -1.5047060 -1.5022598 -1.5022598 -1.5010825 -1.5010825 -1.4995071 -1.4995071 -1.4985882 -1.4985882 -1.4967092 -1.4967092 -0.0831190 -0.0831190 0.0622458 0.0622458 0.2464046 0.2464046 0.3127758 0.3127758 0.4107183 0.4107183 0.4435381 0.4435381 0.4503419 0.4503419 0.4859697 0.4859697 0.5384158 0.5384158 0.6536919 0.6536919 0.7151385 0.7151385 0.7390775 0.7390775 0.7892144 0.7892144 0.8946742 0.8946742 1.1642716 1.1642716 1.2621406 1.2621406 1.3114157 1.3114157 1.3794175 1.3794175 1.4222102 1.4222102 1.5476791 1.5476791 1.5899456 1.5899456 1.6279582 1.6279582 1.6688065 1.6688065 1.6868514 1.6868514 1.8083213 1.8083213 1.8646251 1.8646251 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 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) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4078.463 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4078.463 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2224.616 Mflops Seclr4(Backtransform (CPU)) : 0.010 1179.109 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.06644 0.50000 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142284 -6.5142284 -6.5142280 -6.5142280 -6.5119931 -6.5119931 -6.5116677 -6.5116677 -6.5045432 -6.5045432 -6.5045252 -6.5045252 -5.7618524 -5.7618524 -3.3049217 -3.3049217 -3.2771138 -3.2771138 -3.2564199 -3.2564199 -1.5120910 -1.5120910 -1.5103469 -1.5103469 -1.5079644 -1.5079644 -1.5048424 -1.5048424 -1.5047050 -1.5047050 -1.5022590 -1.5022590 -1.5010825 -1.5010825 -1.4995071 -1.4995071 -1.4985882 -1.4985882 -1.4967093 -1.4967093 -0.0830977 -0.0830977 0.0622060 0.0622060 0.2463029 0.2463029 0.3129109 0.3129109 0.4107132 0.4107132 0.4435255 0.4435255 0.4503886 0.4503886 0.4859793 0.4859793 0.5383813 0.5383813 0.6536760 0.6536760 0.7149282 0.7149282 0.7392352 0.7392352 0.7893164 0.7893164 0.8948762 0.8948762 1.1634295 1.1634295 1.2623451 1.2623451 1.3118093 1.3118093 1.3790745 1.3790745 1.4222332 1.4222332 1.5473834 1.5473834 1.5901538 1.5901538 1.6282041 1.6282041 1.6691788 1.6691788 1.6868875 1.6868875 1.8085391 1.8085391 1.8647569 1.8647569 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4078.463 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4078.463 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1179.109 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.06757 0.50000 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142284 -6.5142284 -6.5142280 -6.5142280 -6.5119931 -6.5119931 -6.5116678 -6.5116678 -6.5045433 -6.5045433 -6.5045251 -6.5045251 -5.7618524 -5.7618524 -3.3049217 -3.3049217 -3.2771138 -3.2771138 -3.2564199 -3.2564199 -1.5120907 -1.5120907 -1.5103476 -1.5103476 -1.5079642 -1.5079642 -1.5048438 -1.5048438 -1.5047040 -1.5047040 -1.5022581 -1.5022581 -1.5010825 -1.5010825 -1.4995072 -1.4995072 -1.4985882 -1.4985882 -1.4967094 -1.4967094 -0.0830761 -0.0830761 0.0621656 0.0621656 0.2462001 0.2462001 0.3130476 0.3130476 0.4107080 0.4107080 0.4435128 0.4435128 0.4504361 0.4504361 0.4859892 0.4859892 0.5383464 0.5383464 0.6536598 0.6536598 0.7147182 0.7147182 0.7393913 0.7393913 0.7894209 0.7894209 0.8950813 0.8950813 1.1625861 1.1625861 1.2625319 1.2625319 1.3122174 1.3122174 1.3787279 1.3787279 1.4222563 1.4222563 1.5470828 1.5470828 1.5903739 1.5903739 1.6284394 1.6284394 1.6695593 1.6695593 1.6869275 1.6869275 1.8087601 1.8087601 1.8648908 1.8648908 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3262.771 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.06869 0.50000 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142283 -6.5142283 -6.5142280 -6.5142280 -6.5119931 -6.5119931 -6.5116678 -6.5116678 -6.5045433 -6.5045433 -6.5045250 -6.5045250 -5.7618524 -5.7618524 -3.3049217 -3.3049217 -3.2771138 -3.2771138 -3.2564199 -3.2564199 -1.5120903 -1.5120903 -1.5103483 -1.5103483 -1.5079640 -1.5079640 -1.5048452 -1.5048452 -1.5047030 -1.5047030 -1.5022572 -1.5022572 -1.5010825 -1.5010825 -1.4995072 -1.4995072 -1.4985883 -1.4985883 -1.4967095 -1.4967095 -0.0830542 -0.0830542 0.0621245 0.0621245 0.2460961 0.2460961 0.3131860 0.3131860 0.4107026 0.4107026 0.4434999 0.4434999 0.4504842 0.4504842 0.4859993 0.4859993 0.5383109 0.5383109 0.6536434 0.6536434 0.7145084 0.7145084 0.7395456 0.7395456 0.7895279 0.7895279 0.8952895 0.8952895 1.1617415 1.1617415 1.2627009 1.2627009 1.3126402 1.3126402 1.3783777 1.3783777 1.4222794 1.4222794 1.5467776 1.5467776 1.5906054 1.5906054 1.6286643 1.6286643 1.6699476 1.6699476 1.6869718 1.6869718 1.8089844 1.8089844 1.8650268 1.8650268 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3495.826 Mflops Seclr4(Backtransform (CPU)) : 0.010 1179.109 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.06982 0.50000 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142283 -6.5142283 -6.5142280 -6.5142280 -6.5119931 -6.5119931 -6.5116678 -6.5116678 -6.5045434 -6.5045434 -6.5045250 -6.5045250 -5.7618524 -5.7618524 -3.3049217 -3.3049217 -3.2771138 -3.2771138 -3.2564199 -3.2564199 -1.5120900 -1.5120900 -1.5103491 -1.5103491 -1.5079637 -1.5079637 -1.5048467 -1.5048467 -1.5047020 -1.5047020 -1.5022563 -1.5022563 -1.5010825 -1.5010825 -1.4995072 -1.4995072 -1.4985883 -1.4985883 -1.4967096 -1.4967096 -0.0830318 -0.0830318 0.0620828 0.0620828 0.2459911 0.2459911 0.3133260 0.3133260 0.4106972 0.4106972 0.4434869 0.4434869 0.4505330 0.4505330 0.4860097 0.4860097 0.5382750 0.5382750 0.6536268 0.6536268 0.7142990 0.7142990 0.7396981 0.7396981 0.7896374 0.7896374 0.8955008 0.8955008 1.1608959 1.1608959 1.2628521 1.2628521 1.3130774 1.3130774 1.3780240 1.3780240 1.4223026 1.4223026 1.5464680 1.5464680 1.5908481 1.5908481 1.6288789 1.6288789 1.6703433 1.6703433 1.6870207 1.6870207 1.8092117 1.8092117 1.8651649 1.8651649 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3262.771 Mflops Seclr4(Backtransform (CPU)) : 0.010 1179.109 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.07095 0.50000 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142283 -6.5142283 -6.5142280 -6.5142280 -6.5119931 -6.5119931 -6.5116678 -6.5116678 -6.5045435 -6.5045435 -6.5045249 -6.5045249 -5.7618524 -5.7618524 -3.3049217 -3.3049217 -3.2771138 -3.2771138 -3.2564199 -3.2564199 -1.5120897 -1.5120897 -1.5103498 -1.5103498 -1.5079635 -1.5079635 -1.5048481 -1.5048481 -1.5047011 -1.5047011 -1.5022554 -1.5022554 -1.5010825 -1.5010825 -1.4995073 -1.4995073 -1.4985883 -1.4985883 -1.4967097 -1.4967097 -0.0830092 -0.0830092 0.0620404 0.0620404 0.2458850 0.2458850 0.3134676 0.3134676 0.4106916 0.4106916 0.4434736 0.4434736 0.4505825 0.4505825 0.4860203 0.4860203 0.5382385 0.5382385 0.6536099 0.6536099 0.7140898 0.7140898 0.7398488 0.7398488 0.7897494 0.7897494 0.8957152 0.8957152 1.1600494 1.1600494 1.2629857 1.2629857 1.3135289 1.3135289 1.3776670 1.3776670 1.4223258 1.4223258 1.5461544 1.5461544 1.5911015 1.5911015 1.6290833 1.6290833 1.6707458 1.6707458 1.6870746 1.6870746 1.8094422 1.8094422 1.8653052 1.8653052 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4078.463 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3495.826 Mflops Seclr4(Backtransform (CPU)) : 0.010 1179.109 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.07207 0.50000 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142283 -6.5142283 -6.5142280 -6.5142280 -6.5119931 -6.5119931 -6.5116678 -6.5116678 -6.5045435 -6.5045435 -6.5045249 -6.5045249 -5.7618524 -5.7618524 -3.3049217 -3.3049217 -3.2771138 -3.2771138 -3.2564199 -3.2564199 -1.5120894 -1.5120894 -1.5103505 -1.5103505 -1.5079632 -1.5079632 -1.5048496 -1.5048496 -1.5047001 -1.5047001 -1.5022545 -1.5022545 -1.5010825 -1.5010825 -1.4995073 -1.4995073 -1.4985884 -1.4985884 -1.4967097 -1.4967097 -0.0829862 -0.0829862 0.0619973 0.0619973 0.2457778 0.2457778 0.3136109 0.3136109 0.4106859 0.4106859 0.4434602 0.4434602 0.4506327 0.4506327 0.4860312 0.4860312 0.5382015 0.5382015 0.6535928 0.6535928 0.7138810 0.7138810 0.7399978 0.7399978 0.7898640 0.7898640 0.8959327 0.8959327 1.1592019 1.1592019 1.2631015 1.2631015 1.3139946 1.3139946 1.3773067 1.3773067 1.4223490 1.4223490 1.5458370 1.5458370 1.5913652 1.5913652 1.6292776 1.6292776 1.6711547 1.6711547 1.6871340 1.6871340 1.8096759 1.8096759 1.8654476 1.8654476 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3262.771 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.07320 0.50000 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142283 -6.5142283 -6.5142279 -6.5142279 -6.5119931 -6.5119931 -6.5116678 -6.5116678 -6.5045436 -6.5045436 -6.5045248 -6.5045248 -5.7618524 -5.7618524 -3.3049217 -3.3049217 -3.2771138 -3.2771138 -3.2564199 -3.2564199 -1.5120890 -1.5120890 -1.5103512 -1.5103512 -1.5079630 -1.5079630 -1.5048510 -1.5048510 -1.5046991 -1.5046991 -1.5022536 -1.5022536 -1.5010825 -1.5010825 -1.4995073 -1.4995073 -1.4985884 -1.4985884 -1.4967098 -1.4967098 -0.0829628 -0.0829628 0.0619537 0.0619537 0.2456695 0.2456695 0.3137556 0.3137556 0.4106801 0.4106801 0.4434465 0.4434465 0.4506836 0.4506836 0.4860423 0.4860423 0.5381641 0.5381641 0.6535755 0.6535755 0.7136725 0.7136725 0.7401449 0.7401449 0.7899812 0.7899812 0.8961533 0.8961533 1.1583537 1.1583537 1.2631998 1.2631998 1.3144742 1.3144742 1.3769433 1.3769433 1.4223724 1.4223724 1.5455161 1.5455161 1.5916390 1.5916390 1.6294620 1.6294620 1.6715693 1.6715693 1.6871994 1.6871994 1.8099126 1.8099126 1.8655921 1.8655921 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3262.771 Mflops Seclr4(Backtransform (CPU)) : 0.010 1179.109 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.07432 0.50000 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142283 -6.5142283 -6.5142279 -6.5142279 -6.5119931 -6.5119931 -6.5116678 -6.5116678 -6.5045437 -6.5045437 -6.5045247 -6.5045247 -5.7618524 -5.7618524 -3.3049217 -3.3049217 -3.2771138 -3.2771138 -3.2564199 -3.2564199 -1.5120887 -1.5120887 -1.5103520 -1.5103520 -1.5079628 -1.5079628 -1.5048525 -1.5048525 -1.5046982 -1.5046982 -1.5022526 -1.5022526 -1.5010825 -1.5010825 -1.4995074 -1.4995074 -1.4985884 -1.4985884 -1.4967099 -1.4967099 -0.0829391 -0.0829391 0.0619093 0.0619093 0.2455603 0.2455603 0.3139020 0.3139020 0.4106742 0.4106742 0.4434327 0.4434327 0.4507351 0.4507351 0.4860537 0.4860537 0.5381262 0.5381262 0.6535579 0.6535579 0.7134642 0.7134642 0.7402901 0.7402901 0.7901010 0.7901010 0.8963769 0.8963769 1.1575047 1.1575047 1.2632806 1.2632806 1.3149674 1.3149674 1.3765769 1.3765769 1.4223957 1.4223957 1.5451919 1.5451919 1.5919224 1.5919224 1.6296367 1.6296367 1.6719891 1.6719891 1.6872712 1.6872712 1.8101525 1.8101525 1.8657387 1.8657387 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3495.826 Mflops Seclr4(Backtransform (CPU)) : 0.010 1179.109 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.07545 0.50000 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142283 -6.5142283 -6.5142279 -6.5142279 -6.5119931 -6.5119931 -6.5116678 -6.5116678 -6.5045437 -6.5045437 -6.5045247 -6.5045247 -5.7618524 -5.7618524 -3.3049217 -3.3049217 -3.2771138 -3.2771138 -3.2564199 -3.2564199 -1.5120883 -1.5120883 -1.5103527 -1.5103527 -1.5079625 -1.5079625 -1.5048539 -1.5048539 -1.5046972 -1.5046972 -1.5022516 -1.5022516 -1.5010825 -1.5010825 -1.4995074 -1.4995074 -1.4985885 -1.4985885 -1.4967100 -1.4967100 -0.0829150 -0.0829150 0.0618643 0.0618643 0.2454501 0.2454501 0.3140498 0.3140498 0.4106681 0.4106681 0.4434187 0.4434187 0.4507874 0.4507874 0.4860654 0.4860654 0.5380878 0.5380878 0.6535402 0.6535402 0.7132563 0.7132563 0.7404335 0.7404335 0.7902234 0.7902234 0.8966035 0.8966035 1.1566551 1.1566551 1.2633442 1.2633442 1.3154741 1.3154741 1.3762075 1.3762075 1.4224191 1.4224191 1.5448647 1.5448647 1.5922150 1.5922150 1.6298018 1.6298018 1.6724132 1.6724132 1.6873502 1.6873502 1.8103953 1.8103953 1.8658874 1.8658874 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 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) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3262.771 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 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142283 -6.5142283 -6.5142279 -6.5142279 -6.5119931 -6.5119931 -6.5116678 -6.5116678 -6.5045438 -6.5045438 -6.5045246 -6.5045246 -5.7618524 -5.7618524 -3.3049217 -3.3049217 -3.2771138 -3.2771138 -3.2564199 -3.2564199 -1.5120880 -1.5120880 -1.5103535 -1.5103535 -1.5079622 -1.5079622 -1.5048554 -1.5048554 -1.5046962 -1.5046962 -1.5022507 -1.5022507 -1.5010825 -1.5010825 -1.4995074 -1.4995074 -1.4985885 -1.4985885 -1.4967101 -1.4967101 -0.0828906 -0.0828906 0.0618187 0.0618187 0.2453389 0.2453389 0.3141991 0.3141991 0.4106620 0.4106620 0.4434045 0.4434045 0.4508403 0.4508403 0.4860773 0.4860773 0.5380489 0.5380489 0.6535222 0.6535222 0.7130487 0.7130487 0.7405750 0.7405750 0.7903485 0.7903485 0.8968332 0.8968332 1.1558049 1.1558049 1.2633907 1.2633907 1.3159938 1.3159938 1.3758354 1.3758354 1.4224425 1.4224425 1.5445348 1.5445348 1.5925165 1.5925165 1.6299575 1.6299575 1.6728410 1.6728410 1.6874370 1.6874370 1.8106412 1.8106412 1.8660382 1.8660382 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3262.771 Mflops Seclr4(Backtransform (CPU)) : 0.010 1179.109 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.07770 0.50000 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142283 -6.5142283 -6.5142279 -6.5142279 -6.5119931 -6.5119931 -6.5116678 -6.5116678 -6.5045438 -6.5045438 -6.5045245 -6.5045245 -5.7618524 -5.7618524 -3.3049217 -3.3049217 -3.2771138 -3.2771138 -3.2564199 -3.2564199 -1.5120876 -1.5120876 -1.5103543 -1.5103543 -1.5079620 -1.5079620 -1.5048568 -1.5048568 -1.5046953 -1.5046953 -1.5022497 -1.5022497 -1.5010825 -1.5010825 -1.4995075 -1.4995075 -1.4985885 -1.4985885 -1.4967102 -1.4967102 -0.0828658 -0.0828658 0.0617724 0.0617724 0.2452268 0.2452268 0.3143499 0.3143499 0.4106557 0.4106557 0.4433902 0.4433902 0.4508938 0.4508938 0.4860896 0.4860896 0.5380095 0.5380095 0.6535039 0.6535039 0.7128415 0.7128415 0.7407146 0.7407146 0.7904763 0.7904763 0.8970659 0.8970659 1.1549542 1.1549542 1.2634202 1.2634202 1.3165263 1.3165263 1.3754605 1.3754605 1.4224660 1.4224660 1.5442024 1.5442024 1.5928266 1.5928266 1.6301041 1.6301041 1.6732715 1.6732715 1.6875322 1.6875322 1.8108902 1.8108902 1.8661911 1.8661911 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 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) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3495.826 Mflops Seclr4(Backtransform (CPU)) : 0.010 1179.109 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.07883 0.50000 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142283 -6.5142283 -6.5142279 -6.5142279 -6.5119931 -6.5119931 -6.5116678 -6.5116678 -6.5045439 -6.5045439 -6.5045245 -6.5045245 -5.7618524 -5.7618524 -3.3049217 -3.3049217 -3.2771138 -3.2771138 -3.2564199 -3.2564199 -1.5120873 -1.5120873 -1.5103550 -1.5103550 -1.5079617 -1.5079617 -1.5048583 -1.5048583 -1.5046943 -1.5046943 -1.5022487 -1.5022487 -1.5010825 -1.5010825 -1.4995075 -1.4995075 -1.4985886 -1.4985886 -1.4967102 -1.4967102 -0.0828407 -0.0828407 0.0617255 0.0617255 0.2451137 0.2451137 0.3145021 0.3145021 0.4106492 0.4106492 0.4433756 0.4433756 0.4509480 0.4509480 0.4861021 0.4861021 0.5379697 0.5379697 0.6534855 0.6534855 0.7126346 0.7126346 0.7408523 0.7408523 0.7906068 0.7906068 0.8973016 0.8973016 1.1541029 1.1541029 1.2634332 1.2634332 1.3170712 1.3170712 1.3750832 1.3750832 1.4224894 1.4224894 1.5438678 1.5438678 1.5931448 1.5931448 1.6302418 1.6302418 1.6737038 1.6737038 1.6876367 1.6876367 1.8111421 1.8111421 1.8663461 1.8663461 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3262.771 Mflops Seclr4(Backtransform (CPU)) : 0.010 1179.109 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.07995 0.50000 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142283 -6.5142283 -6.5142279 -6.5142279 -6.5119931 -6.5119931 -6.5116678 -6.5116678 -6.5045440 -6.5045440 -6.5045244 -6.5045244 -5.7618524 -5.7618524 -3.3049217 -3.3049217 -3.2771138 -3.2771138 -3.2564199 -3.2564199 -1.5120869 -1.5120869 -1.5103558 -1.5103558 -1.5079614 -1.5079614 -1.5048598 -1.5048598 -1.5046933 -1.5046933 -1.5022477 -1.5022477 -1.5010825 -1.5010825 -1.4995075 -1.4995075 -1.4985886 -1.4985886 -1.4967103 -1.4967103 -0.0828152 -0.0828152 0.0616779 0.0616779 0.2449998 0.2449998 0.3146557 0.3146557 0.4106426 0.4106426 0.4433609 0.4433609 0.4510029 0.4510029 0.4861149 0.4861149 0.5379294 0.5379294 0.6534668 0.6534668 0.7124279 0.7124279 0.7409880 0.7409880 0.7907400 0.7907400 0.8975402 0.8975402 1.1532513 1.1532513 1.2634297 1.2634297 1.3176281 1.3176281 1.3747034 1.3747034 1.4225130 1.4225130 1.5435312 1.5435312 1.5934708 1.5934708 1.6303709 1.6303709 1.6741370 1.6741370 1.6877514 1.6877514 1.8113970 1.8113970 1.8665032 1.8665032 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3495.826 Mflops Seclr4(Backtransform (CPU)) : 0.010 1179.109 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.08108 0.50000 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142283 -6.5142283 -6.5142279 -6.5142279 -6.5119931 -6.5119931 -6.5116678 -6.5116678 -6.5045440 -6.5045440 -6.5045243 -6.5045243 -5.7618524 -5.7618524 -3.3049217 -3.3049217 -3.2771138 -3.2771138 -3.2564199 -3.2564199 -1.5120865 -1.5120865 -1.5103566 -1.5103566 -1.5079612 -1.5079612 -1.5048613 -1.5048613 -1.5046924 -1.5046924 -1.5022466 -1.5022466 -1.5010825 -1.5010825 -1.4995075 -1.4995075 -1.4985886 -1.4985886 -1.4967104 -1.4967104 -0.0827894 -0.0827894 0.0616297 0.0616297 0.2448850 0.2448850 0.3148107 0.3148107 0.4106359 0.4106359 0.4433460 0.4433460 0.4510584 0.4510584 0.4861279 0.4861279 0.5378887 0.5378887 0.6534480 0.6534480 0.7122217 0.7122217 0.7411217 0.7411217 0.7908760 0.7908760 0.8977818 0.8977818 1.1523994 1.1523994 1.2634101 1.2634101 1.3181966 1.3181966 1.3743214 1.3743214 1.4225365 1.4225365 1.5431927 1.5431927 1.5938042 1.5938042 1.6304915 1.6304915 1.6745699 1.6745699 1.6878771 1.6878771 1.8116548 1.8116548 1.8666623 1.8666623 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3262.771 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 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142283 -6.5142283 -6.5142279 -6.5142279 -6.5119931 -6.5119931 -6.5116678 -6.5116678 -6.5045441 -6.5045441 -6.5045243 -6.5045243 -5.7618524 -5.7618524 -3.3049217 -3.3049217 -3.2771138 -3.2771138 -3.2564199 -3.2564199 -1.5120861 -1.5120861 -1.5103574 -1.5103574 -1.5079609 -1.5079609 -1.5048627 -1.5048627 -1.5046914 -1.5046914 -1.5022456 -1.5022456 -1.5010824 -1.5010824 -1.4995076 -1.4995076 -1.4985887 -1.4985887 -1.4967105 -1.4967105 -0.0827633 -0.0827633 0.0615809 0.0615809 0.2447693 0.2447693 0.3149671 0.3149671 0.4106291 0.4106291 0.4433309 0.4433309 0.4511145 0.4511145 0.4861413 0.4861413 0.5378475 0.5378475 0.6534289 0.6534289 0.7120158 0.7120158 0.7412535 0.7412535 0.7910147 0.7910147 0.8980264 0.8980264 1.1515471 1.1515471 1.2633747 1.2633747 1.3187763 1.3187763 1.3739373 1.3739373 1.4225601 1.4225601 1.5428528 1.5428528 1.5941447 1.5941447 1.6306039 1.6306039 1.6750014 1.6750014 1.6880148 1.6880148 1.8119155 1.8119155 1.8668236 1.8668236 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3495.826 Mflops Seclr4(Backtransform (CPU)) : 0.010 1179.109 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.08333 0.50000 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142283 -6.5142283 -6.5142279 -6.5142279 -6.5119931 -6.5119931 -6.5116678 -6.5116678 -6.5045442 -6.5045442 -6.5045242 -6.5045242 -5.7618524 -5.7618524 -3.3049217 -3.3049217 -3.2771138 -3.2771138 -3.2564199 -3.2564199 -1.5120857 -1.5120857 -1.5103582 -1.5103582 -1.5079606 -1.5079606 -1.5048642 -1.5048642 -1.5046905 -1.5046905 -1.5022446 -1.5022446 -1.5010824 -1.5010824 -1.4995076 -1.4995076 -1.4985887 -1.4985887 -1.4967105 -1.4967105 -0.0827368 -0.0827368 0.0615314 0.0615314 0.2446528 0.2446528 0.3151248 0.3151248 0.4106222 0.4106222 0.4433156 0.4433156 0.4511713 0.4511713 0.4861550 0.4861550 0.5378059 0.5378059 0.6534096 0.6534096 0.7118102 0.7118102 0.7413833 0.7413833 0.7911562 0.7911562 0.8982739 0.8982739 1.1506947 1.1506947 1.2633237 1.2633237 1.3193667 1.3193667 1.3735512 1.3735512 1.4225837 1.4225837 1.5425115 1.5425115 1.5944919 1.5944919 1.6307084 1.6307084 1.6754302 1.6754302 1.6881657 1.6881657 1.8121792 1.8121792 1.8669869 1.8669869 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 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) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3262.771 Mflops Seclr4(Backtransform (CPU)) : 0.010 1179.109 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.08446 0.50000 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142283 -6.5142283 -6.5142279 -6.5142279 -6.5119931 -6.5119931 -6.5116678 -6.5116678 -6.5045443 -6.5045443 -6.5045241 -6.5045241 -5.7618524 -5.7618524 -3.3049217 -3.3049217 -3.2771138 -3.2771138 -3.2564199 -3.2564199 -1.5120853 -1.5120853 -1.5103591 -1.5103591 -1.5079603 -1.5079603 -1.5048657 -1.5048657 -1.5046895 -1.5046895 -1.5022435 -1.5022435 -1.5010824 -1.5010824 -1.4995076 -1.4995076 -1.4985887 -1.4985887 -1.4967106 -1.4967106 -0.0827099 -0.0827099 0.0614813 0.0614813 0.2445355 0.2445355 0.3152839 0.3152839 0.4106151 0.4106151 0.4433002 0.4433002 0.4512287 0.4512287 0.4861689 0.4861689 0.5377638 0.5377638 0.6533901 0.6533901 0.7116049 0.7116049 0.7415110 0.7415110 0.7913006 0.7913006 0.8985243 0.8985243 1.1498420 1.1498420 1.2632575 1.2632575 1.3199674 1.3199674 1.3731633 1.3731633 1.4226073 1.4226073 1.5421690 1.5421690 1.5948455 1.5948455 1.6308054 1.6308054 1.6758551 1.6758551 1.6883308 1.6883308 1.8124457 1.8124457 1.8671522 1.8671522 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3262.771 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.08559 0.50000 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142283 -6.5142283 -6.5142279 -6.5142279 -6.5119931 -6.5119931 -6.5116678 -6.5116678 -6.5045443 -6.5045443 -6.5045240 -6.5045240 -5.7618524 -5.7618524 -3.3049217 -3.3049217 -3.2771138 -3.2771138 -3.2564199 -3.2564199 -1.5120849 -1.5120849 -1.5103599 -1.5103599 -1.5079600 -1.5079600 -1.5048672 -1.5048672 -1.5046885 -1.5046885 -1.5022424 -1.5022424 -1.5010824 -1.5010824 -1.4995076 -1.4995076 -1.4985887 -1.4985887 -1.4967107 -1.4967107 -0.0826828 -0.0826828 0.0614306 0.0614306 0.2444173 0.2444173 0.3154442 0.3154442 0.4106078 0.4106078 0.4432846 0.4432846 0.4512867 0.4512867 0.4861832 0.4861832 0.5377213 0.5377213 0.6533704 0.6533704 0.7114000 0.7114000 0.7416368 0.7416368 0.7914477 0.7914477 0.8987776 0.8987776 1.1489892 1.1489892 1.2631764 1.2631764 1.3205779 1.3205779 1.3727739 1.3727739 1.4226309 1.4226309 1.5418257 1.5418257 1.5952050 1.5952050 1.6308950 1.6308950 1.6762747 1.6762747 1.6885112 1.6885112 1.8127150 1.8127150 1.8673196 1.8673196 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3262.771 Mflops Seclr4(Backtransform (CPU)) : 0.010 1179.109 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.08671 0.50000 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142283 -6.5142283 -6.5142279 -6.5142279 -6.5119931 -6.5119931 -6.5116678 -6.5116678 -6.5045444 -6.5045444 -6.5045240 -6.5045240 -5.7618524 -5.7618524 -3.3049217 -3.3049217 -3.2771138 -3.2771138 -3.2564199 -3.2564199 -1.5120845 -1.5120845 -1.5103607 -1.5103607 -1.5079598 -1.5079598 -1.5048687 -1.5048687 -1.5046876 -1.5046876 -1.5022413 -1.5022413 -1.5010824 -1.5010824 -1.4995076 -1.4995076 -1.4985887 -1.4985887 -1.4967107 -1.4967107 -0.0826552 -0.0826552 0.0613792 0.0613792 0.2442985 0.2442985 0.3156059 0.3156059 0.4106005 0.4106005 0.4432688 0.4432688 0.4513453 0.4513453 0.4861978 0.4861978 0.5376783 0.5376783 0.6533505 0.6533505 0.7111955 0.7111955 0.7417605 0.7417605 0.7915977 0.7915977 0.8990338 0.8990338 1.1481363 1.1481363 1.2630806 1.2630806 1.3211976 1.3211976 1.3723831 1.3723831 1.4226546 1.4226546 1.5414816 1.5414816 1.5955702 1.5955702 1.6309776 1.6309776 1.6766877 1.6766877 1.6887083 1.6887083 1.8129872 1.8129872 1.8674890 1.8674890 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3262.771 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.08784 0.50000 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142282 -6.5142282 -6.5142279 -6.5142279 -6.5119931 -6.5119931 -6.5116678 -6.5116678 -6.5045445 -6.5045445 -6.5045239 -6.5045239 -5.7618524 -5.7618524 -3.3049217 -3.3049217 -3.2771138 -3.2771138 -3.2564199 -3.2564199 -1.5120841 -1.5120841 -1.5103616 -1.5103616 -1.5079595 -1.5079595 -1.5048702 -1.5048702 -1.5046866 -1.5046866 -1.5022402 -1.5022402 -1.5010824 -1.5010824 -1.4995076 -1.4995076 -1.4985888 -1.4985888 -1.4967108 -1.4967108 -0.0826274 -0.0826274 0.0613272 0.0613272 0.2441788 0.2441788 0.3157687 0.3157687 0.4105929 0.4105929 0.4432528 0.4432528 0.4514046 0.4514046 0.4862127 0.4862127 0.5376350 0.5376350 0.6533303 0.6533303 0.7109913 0.7109913 0.7418821 0.7418821 0.7917506 0.7917506 0.8992928 0.8992928 1.1472833 1.1472833 1.2629706 1.2629706 1.3218261 1.3218261 1.3719911 1.3719911 1.4226783 1.4226783 1.5411370 1.5411370 1.5959406 1.5959406 1.6310534 1.6310534 1.6770927 1.6770927 1.6889231 1.6889231 1.8132622 1.8132622 1.8676605 1.8676605 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3262.771 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 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142282 -6.5142282 -6.5142279 -6.5142279 -6.5119931 -6.5119931 -6.5116678 -6.5116678 -6.5045445 -6.5045445 -6.5045238 -6.5045238 -5.7618524 -5.7618524 -3.3049217 -3.3049217 -3.2771138 -3.2771138 -3.2564199 -3.2564199 -1.5120837 -1.5120837 -1.5103624 -1.5103624 -1.5079592 -1.5079592 -1.5048717 -1.5048717 -1.5046857 -1.5046857 -1.5022391 -1.5022391 -1.5010824 -1.5010824 -1.4995076 -1.4995076 -1.4985888 -1.4985888 -1.4967109 -1.4967109 -0.0825992 -0.0825992 0.0612746 0.0612746 0.2440585 0.2440585 0.3159328 0.3159328 0.4105853 0.4105853 0.4432367 0.4432367 0.4514644 0.4514644 0.4862279 0.4862279 0.5375912 0.5375912 0.6533100 0.6533100 0.7107874 0.7107874 0.7420017 0.7420017 0.7919063 0.7919063 0.8995547 0.8995547 1.1464303 1.1464303 1.2628466 1.2628466 1.3224629 1.3224629 1.3715981 1.3715981 1.4227021 1.4227021 1.5407920 1.5407920 1.5963160 1.5963160 1.6311229 1.6311229 1.6774882 1.6774882 1.6891569 1.6891569 1.8135400 1.8135400 1.8678340 1.8678340 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3262.771 Mflops Seclr4(Backtransform (CPU)) : 0.010 1179.109 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.09009 0.50000 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142282 -6.5142282 -6.5142278 -6.5142278 -6.5119931 -6.5119931 -6.5116678 -6.5116678 -6.5045446 -6.5045446 -6.5045237 -6.5045237 -5.7618524 -5.7618524 -3.3049216 -3.3049216 -3.2771138 -3.2771138 -3.2564199 -3.2564199 -1.5120833 -1.5120833 -1.5103633 -1.5103633 -1.5079589 -1.5079589 -1.5048732 -1.5048732 -1.5046847 -1.5046847 -1.5022380 -1.5022380 -1.5010824 -1.5010824 -1.4995076 -1.4995076 -1.4985888 -1.4985888 -1.4967109 -1.4967109 -0.0825706 -0.0825706 0.0612213 0.0612213 0.2439374 0.2439374 0.3160981 0.3160981 0.4105775 0.4105775 0.4432204 0.4432204 0.4515249 0.4515249 0.4862435 0.4862435 0.5375470 0.5375470 0.6532895 0.6532895 0.7105839 0.7105839 0.7421193 0.7421193 0.7920649 0.7920649 0.8998195 0.8998195 1.1455774 1.1455774 1.2627090 1.2627090 1.3231074 1.3231074 1.3712044 1.3712044 1.4227259 1.4227259 1.5404469 1.5404469 1.5966959 1.5966959 1.6311862 1.6311862 1.6778731 1.6778731 1.6894109 1.6894109 1.8138206 1.8138206 1.8680095 1.8680095 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 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) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3262.771 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 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142282 -6.5142282 -6.5142278 -6.5142278 -6.5119931 -6.5119931 -6.5116678 -6.5116678 -6.5045447 -6.5045447 -6.5045237 -6.5045237 -5.7618524 -5.7618524 -3.3049216 -3.3049216 -3.2771138 -3.2771138 -3.2564199 -3.2564199 -1.5120829 -1.5120829 -1.5103642 -1.5103642 -1.5079585 -1.5079585 -1.5048747 -1.5048747 -1.5046838 -1.5046838 -1.5022369 -1.5022369 -1.5010823 -1.5010823 -1.4995076 -1.4995076 -1.4985888 -1.4985888 -1.4967110 -1.4967110 -0.0825417 -0.0825417 0.0611674 0.0611674 0.2438156 0.2438156 0.3162646 0.3162646 0.4105696 0.4105696 0.4432039 0.4432039 0.4515859 0.4515859 0.4862594 0.4862594 0.5375024 0.5375024 0.6532688 0.6532688 0.7103808 0.7103808 0.7422347 0.7422347 0.7922265 0.7922265 0.9000871 0.9000871 1.1447246 1.1447246 1.2625581 1.2625581 1.3237589 1.3237589 1.3708102 1.3708102 1.4227497 1.4227497 1.5401018 1.5401018 1.5970800 1.5970800 1.6312438 1.6312438 1.6782461 1.6782461 1.6896861 1.6896861 1.8141039 1.8141039 1.8681871 1.8681871 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3262.771 Mflops Seclr4(Backtransform (CPU)) : 0.010 1179.109 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.09234 0.50000 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142282 -6.5142282 -6.5142278 -6.5142278 -6.5119931 -6.5119931 -6.5116678 -6.5116678 -6.5045447 -6.5045447 -6.5045236 -6.5045236 -5.7618524 -5.7618524 -3.3049216 -3.3049216 -3.2771138 -3.2771138 -3.2564199 -3.2564199 -1.5120824 -1.5120824 -1.5103650 -1.5103650 -1.5079582 -1.5079582 -1.5048762 -1.5048762 -1.5046828 -1.5046828 -1.5022357 -1.5022357 -1.5010823 -1.5010823 -1.4995076 -1.4995076 -1.4985888 -1.4985888 -1.4967110 -1.4967110 -0.0825125 -0.0825125 0.0611129 0.0611129 0.2436932 0.2436932 0.3164323 0.3164323 0.4105615 0.4105615 0.4431872 0.4431872 0.4516475 0.4516475 0.4862756 0.4862756 0.5374574 0.5374574 0.6532479 0.6532479 0.7101780 0.7101780 0.7423481 0.7423481 0.7923909 0.7923909 0.9003575 0.9003575 1.1438718 1.1438718 1.2623942 1.2623942 1.3244170 1.3244170 1.3704158 1.3704158 1.4227735 1.4227735 1.5397568 1.5397568 1.5974680 1.5974680 1.6312958 1.6312958 1.6786060 1.6786060 1.6899834 1.6899834 1.8143899 1.8143899 1.8683667 1.8683667 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3262.771 Mflops Seclr4(Backtransform (CPU)) : 0.010 1179.109 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.09347 0.50000 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142282 -6.5142282 -6.5142278 -6.5142278 -6.5119931 -6.5119931 -6.5116678 -6.5116678 -6.5045448 -6.5045448 -6.5045235 -6.5045235 -5.7618524 -5.7618524 -3.3049216 -3.3049216 -3.2771138 -3.2771138 -3.2564199 -3.2564199 -1.5120820 -1.5120820 -1.5103659 -1.5103659 -1.5079579 -1.5079579 -1.5048777 -1.5048777 -1.5046819 -1.5046819 -1.5022345 -1.5022345 -1.5010823 -1.5010823 -1.4995076 -1.4995076 -1.4985889 -1.4985889 -1.4967111 -1.4967111 -0.0824829 -0.0824829 0.0610578 0.0610578 0.2435701 0.2435701 0.3166011 0.3166011 0.4105533 0.4105533 0.4431704 0.4431704 0.4517097 0.4517097 0.4862922 0.4862922 0.5374120 0.5374120 0.6532268 0.6532268 0.7099756 0.7099756 0.7424594 0.7424594 0.7925583 0.7925583 0.9006306 0.9006306 1.1430193 1.1430193 1.2622176 1.2622176 1.3250811 1.3250811 1.3700215 1.3700215 1.4227974 1.4227974 1.5394122 1.5394122 1.5978594 1.5978594 1.6313428 1.6313428 1.6789519 1.6789519 1.6903036 1.6903036 1.8146785 1.8146785 1.8685482 1.8685482 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3262.771 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 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142282 -6.5142282 -6.5142278 -6.5142278 -6.5119931 -6.5119931 -6.5116678 -6.5116678 -6.5045449 -6.5045449 -6.5045234 -6.5045234 -5.7618524 -5.7618524 -3.3049216 -3.3049216 -3.2771138 -3.2771138 -3.2564199 -3.2564199 -1.5120815 -1.5120815 -1.5103668 -1.5103668 -1.5079576 -1.5079576 -1.5048792 -1.5048792 -1.5046809 -1.5046809 -1.5022334 -1.5022334 -1.5010823 -1.5010823 -1.4995076 -1.4995076 -1.4985889 -1.4985889 -1.4967112 -1.4967112 -0.0824530 -0.0824530 0.0610020 0.0610020 0.2434464 0.2434464 0.3167710 0.3167710 0.4105449 0.4105449 0.4431534 0.4431534 0.4517724 0.4517724 0.4863091 0.4863091 0.5373662 0.5373662 0.6532055 0.6532055 0.7097736 0.7097736 0.7425685 0.7425685 0.7927286 0.7927286 0.9009066 0.9009066 1.1421669 1.1421669 1.2620288 1.2620288 1.3257504 1.3257504 1.3696277 1.3696277 1.4228214 1.4228214 1.5390680 1.5390680 1.5982540 1.5982540 1.6313849 1.6313849 1.6792831 1.6792831 1.6906474 1.6906474 1.8149699 1.8149699 1.8687318 1.8687318 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3262.771 Mflops Seclr4(Backtransform (CPU)) : 0.010 1179.109 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.09572 0.50000 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142282 -6.5142282 -6.5142278 -6.5142278 -6.5119931 -6.5119931 -6.5116678 -6.5116678 -6.5045450 -6.5045450 -6.5045234 -6.5045234 -5.7618524 -5.7618524 -3.3049216 -3.3049216 -3.2771138 -3.2771138 -3.2564199 -3.2564199 -1.5120811 -1.5120811 -1.5103677 -1.5103677 -1.5079573 -1.5079573 -1.5048808 -1.5048808 -1.5046800 -1.5046800 -1.5022322 -1.5022322 -1.5010823 -1.5010823 -1.4995076 -1.4995076 -1.4985889 -1.4985889 -1.4967112 -1.4967112 -0.0824228 -0.0824228 0.0609457 0.0609457 0.2433221 0.2433221 0.3169420 0.3169420 0.4105364 0.4105364 0.4431362 0.4431362 0.4518358 0.4518358 0.4863263 0.4863263 0.5373201 0.5373201 0.6531840 0.6531840 0.7095719 0.7095719 0.7426756 0.7426756 0.7929019 0.7929019 0.9011853 0.9011853 1.1413147 1.1413147 1.2618278 1.2618278 1.3264244 1.3264244 1.3692347 1.3692347 1.4228454 1.4228454 1.5387245 1.5387245 1.5986512 1.5986512 1.6314226 1.6314226 1.6795991 1.6795991 1.6910150 1.6910150 1.8152639 1.8152639 1.8689174 1.8689174 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3495.826 Mflops Seclr4(Backtransform (CPU)) : 0.010 1179.109 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.09685 0.50000 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142282 -6.5142282 -6.5142278 -6.5142278 -6.5119931 -6.5119931 -6.5116678 -6.5116678 -6.5045450 -6.5045450 -6.5045233 -6.5045233 -5.7618524 -5.7618524 -3.3049216 -3.3049216 -3.2771138 -3.2771138 -3.2564199 -3.2564199 -1.5120806 -1.5120806 -1.5103686 -1.5103686 -1.5079570 -1.5079570 -1.5048823 -1.5048823 -1.5046790 -1.5046790 -1.5022310 -1.5022310 -1.5010822 -1.5010822 -1.4995076 -1.4995076 -1.4985889 -1.4985889 -1.4967113 -1.4967113 -0.0823922 -0.0823922 0.0608887 0.0608887 0.2431972 0.2431972 0.3171141 0.3171141 0.4105278 0.4105278 0.4431189 0.4431189 0.4518996 0.4518996 0.4863439 0.4863439 0.5372735 0.5372735 0.6531623 0.6531623 0.7093706 0.7093706 0.7427805 0.7427805 0.7930781 0.7930781 0.9014668 0.9014668 1.1404628 1.1404628 1.2616152 1.2616152 1.3271023 1.3271023 1.3688429 1.3688429 1.4228694 1.4228694 1.5383817 1.5383817 1.5990509 1.5990509 1.6314562 1.6314562 1.6798996 1.6798996 1.6914067 1.6914067 1.8155606 1.8155606 1.8691050 1.8691050 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5243.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3262.771 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 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142282 -6.5142282 -6.5142278 -6.5142278 -6.5119931 -6.5119931 -6.5116678 -6.5116678 -6.5045451 -6.5045451 -6.5045232 -6.5045232 -5.7618524 -5.7618524 -3.3049216 -3.3049216 -3.2771138 -3.2771138 -3.2564199 -3.2564199 -1.5120802 -1.5120802 -1.5103695 -1.5103695 -1.5079566 -1.5079566 -1.5048838 -1.5048838 -1.5046781 -1.5046781 -1.5022298 -1.5022298 -1.5010822 -1.5010822 -1.4995076 -1.4995076 -1.4985889 -1.4985889 -1.4967113 -1.4967113 -0.0823613 -0.0823613 0.0608311 0.0608311 0.2430718 0.2430718 0.3172872 0.3172872 0.4105190 0.4105190 0.4431013 0.4431013 0.4519640 0.4519640 0.4863619 0.4863619 0.5372266 0.5372266 0.6531405 0.6531405 0.7091696 0.7091696 0.7428834 0.7428834 0.7932574 0.7932574 0.9017510 0.9017510 1.1396112 1.1396112 1.2613912 1.2613912 1.3277835 1.3277835 1.3684527 1.3684527 1.4228935 1.4228935 1.5380398 1.5380398 1.5994525 1.5994525 1.6314860 1.6314860 1.6801844 1.6801844 1.6918223 1.6918223 1.8158598 1.8158598 1.8692945 1.8692945 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3262.771 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.09910 0.50000 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142282 -6.5142282 -6.5142278 -6.5142278 -6.5119931 -6.5119931 -6.5116678 -6.5116678 -6.5045452 -6.5045452 -6.5045231 -6.5045231 -5.7618524 -5.7618524 -3.3049216 -3.3049216 -3.2771138 -3.2771138 -3.2564199 -3.2564199 -1.5120797 -1.5120797 -1.5103704 -1.5103704 -1.5079563 -1.5079563 -1.5048853 -1.5048853 -1.5046772 -1.5046772 -1.5022286 -1.5022286 -1.5010822 -1.5010822 -1.4995076 -1.4995076 -1.4985889 -1.4985889 -1.4967114 -1.4967114 -0.0823301 -0.0823301 0.0607729 0.0607729 0.2429457 0.2429457 0.3174613 0.3174613 0.4105100 0.4105100 0.4430837 0.4430837 0.4520290 0.4520290 0.4863803 0.4863803 0.5371793 0.5371793 0.6531184 0.6531184 0.7089690 0.7089690 0.7429841 0.7429841 0.7934395 0.7934395 0.9020379 0.9020379 1.1387600 1.1387600 1.2611560 1.2611560 1.3284671 1.3284671 1.3680647 1.3680647 1.4229177 1.4229177 1.5376990 1.5376990 1.5998557 1.5998557 1.6315123 1.6315123 1.6804539 1.6804539 1.6922615 1.6922615 1.8161616 1.8161616 1.8694860 1.8694860 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3262.771 Mflops Seclr4(Backtransform (CPU)) : 0.010 1179.109 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.10023 0.50000 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142282 -6.5142282 -6.5142278 -6.5142278 -6.5119931 -6.5119931 -6.5116678 -6.5116678 -6.5045453 -6.5045453 -6.5045230 -6.5045230 -5.7618524 -5.7618524 -3.3049216 -3.3049216 -3.2771138 -3.2771138 -3.2564199 -3.2564199 -1.5120792 -1.5120792 -1.5103714 -1.5103714 -1.5079560 -1.5079560 -1.5048869 -1.5048869 -1.5046762 -1.5046762 -1.5022273 -1.5022273 -1.5010822 -1.5010822 -1.4995076 -1.4995076 -1.4985889 -1.4985889 -1.4967114 -1.4967114 -0.0822985 -0.0822985 0.0607141 0.0607141 0.2428192 0.2428192 0.3176365 0.3176365 0.4105009 0.4105009 0.4430658 0.4430658 0.4520945 0.4520945 0.4863990 0.4863990 0.5371317 0.5371317 0.6530962 0.6530962 0.7087688 0.7087688 0.7430827 0.7430827 0.7936247 0.7936247 0.9023275 0.9023275 1.1379091 1.1379091 1.2609100 1.2609100 1.3291524 1.3291524 1.3676794 1.3676794 1.4229419 1.4229419 1.5373594 1.5373594 1.6002601 1.6002601 1.6315357 1.6315357 1.6807083 1.6807083 1.6927240 1.6927240 1.8164660 1.8164660 1.8696795 1.8696795 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** NUMBER OF K-POINTS: 499 ===> TOTAL CPU TIME: 0.5 (INIT = 0.1 + K-POINTS = 0.4) > SUM OF WALL CLOCK TIMES: 0.6 (INIT = 0.1 + K-POINTS = 0.4) Maximum WALL clock time: 314.979854822159 Maximum CPU time: 312.510000000000