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 -0.01530 0.00000 M= 0 0.00333 0.00000 0.09649 0.00000 0.00333 M= 1 0.00000 -0.01530 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 -0.04437 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 0.04437 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 -0.441732E+00 0.116130E+00 0.130482E+00 0.327911E+00 0.274017E-01 3 3 3 1 0.523002E+00 0.645248E-01 -0.988731E-01 -0.318136E+00 0.175630E-01 2 2 2 2 0.145950E+00 -0.123302E+00 -0.671937E+00 -0.528777E+00 0.109299E+01 0 0 0 3 0.703422E+00 0.682209E+00 -0.603865E-01 -0.286025E+00 0.516344E-02 0 0 0 4 0.805146E+00 0.115428E+01 -0.413861E-01 -0.258050E+00 0.193773E-02 0 0 0 5 0.888069E+00 0.165861E+01 -0.315777E-01 -0.239135E+00 0.965387E-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 0.109048E+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 0.196253E-01 -0.297583E-01 0.111435E-01 -0.124092E-01 0 2 0 1 -0.374418E-01 0.522705E-01 0.498772E-01 -0.420774E-01 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.87236 2.95327 0.00000 LO COEFFICIENT: l,A,B,C 0 0.04436 0.00000 0.99852 LO COEFFICIENT: l,A,B,C 1 0.81884 4.33138 0.00000 LO COEFFICIENT: l,A,B,C 1 0.07116 0.00000 0.99392 LO COEFFICIENT: l,A,B,C 2 0.97517 0.21181 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 0.313915E-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 0.468531E+00 0.343268E-01 -0.285418E+00 0.777795E-01 2 2 2 3 0.716285E+00 0.583687E+00 -0.931913E-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 0.426538E+00 -0.300567E+00 0.996950E+00 -0.138265E-01 0 4 0 1 0.331956E-01 -0.641735E-01 0.215736E-01 -0.168577E-01 0 2 0 2 -0.902674E-01 0.173730E+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 4.07271 0.00000 LO COEFFICIENT: l,A,B,C 1 0.06282 0.00000 0.99667 LO COEFFICIENT: l,A,B,C 2 0.19361 -3.51780 0.00000 LO COEFFICIENT: l,A,B,C 2 0.13589 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 = 0.0 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) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for 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)) : 0.050 7067.865 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3141.273 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.31818 0.00000 1266 MATRIX SIZE 707 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141035 -6.5140897 -6.5140514 -6.5140454 -6.5119899 -6.5119842 -6.5116738 -6.5116709 -6.5045770 -6.5045680 -6.5045500 -6.5044893 -5.7619336 -5.7619309 -3.3037154 -3.3037099 -3.2772390 -3.2772384 -3.2565343 -3.2565309 -1.5162867 -1.5159781 -1.5102311 -1.5101369 -1.5087029 -1.5080965 -1.5054346 -1.5048970 -1.5035659 -1.5032191 -1.5027202 -1.5022718 -1.5018089 -1.5016073 -1.5014436 -1.5011917 -1.4992614 -1.4987731 -1.4972808 -1.4965449 -0.2902778 -0.2085461 -0.0948465 -0.0588484 0.2166230 0.2466504 0.3405259 0.3839625 0.4405513 0.4952587 0.4979452 0.5035678 0.5056100 0.5151782 0.5292768 0.5381180 0.5485678 0.5562046 0.7255420 0.7620765 0.7872199 0.7973796 0.8925610 0.9017742 1.0166132 1.0367036 1.0756685 1.1274471 1.1515928 1.1865140 1.2763052 1.3006972 1.3676111 1.3959682 1.4173034 1.4309635 1.4562845 1.4675461 1.4966772 1.5487683 1.5505592 1.5576093 1.6078752 1.6280171 1.6432618 1.6737248 1.7036184 1.7334075 1.7353613 1.7998942 1.8502378 1.8566676 1.8629158 1.8708283 1.9449901 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 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11630.455 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6978.273 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3322.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 1177.088 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.31818 0.02222 1267 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141037 -6.5140886 -6.5140502 -6.5140455 -6.5119894 -6.5119810 -6.5116703 -6.5116685 -6.5045755 -6.5045661 -6.5045480 -6.5044887 -5.7619332 -5.7619306 -3.3037210 -3.3037158 -3.2772384 -3.2772374 -3.2565336 -3.2565301 -1.5162469 -1.5158941 -1.5101788 -1.5101022 -1.5087163 -1.5080688 -1.5054057 -1.5049055 -1.5035351 -1.5031795 -1.5026921 -1.5022595 -1.5018170 -1.5016078 -1.5014217 -1.5011864 -1.4992527 -1.4987462 -1.4972465 -1.4965331 -0.2897525 -0.2080474 -0.0943868 -0.0584163 0.2170851 0.2471548 0.3409590 0.3840953 0.4404671 0.4946660 0.4972685 0.5036411 0.5062690 0.5149470 0.5295654 0.5380540 0.5486006 0.5562299 0.7256076 0.7615696 0.7873766 0.7934242 0.8849927 0.9044691 1.0091773 1.0302990 1.0771147 1.1292414 1.1566944 1.1928982 1.2764899 1.3050059 1.3629060 1.3951711 1.4071270 1.4289558 1.4518526 1.4821425 1.4967390 1.5316465 1.5631734 1.5644708 1.6075378 1.6219025 1.6479384 1.6762533 1.7050851 1.7269959 1.7523228 1.7923818 1.8291183 1.8532079 1.8701559 1.8947343 1.9481702 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 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5940.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3168.007 Mflops Seclr4(Backtransform (CPU)) : 0.010 1206.434 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.31818 0.04444 1268 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141066 -6.5140971 -6.5140533 -6.5140506 -6.5119898 -6.5119856 -6.5116704 -6.5116689 -6.5045771 -6.5045662 -6.5045489 -6.5044899 -5.7619323 -5.7619296 -3.3037396 -3.3037336 -3.2772368 -3.2772361 -3.2565325 -3.2565289 -1.5161637 -1.5158538 -1.5100427 -1.5100336 -1.5088021 -1.5081757 -1.5054508 -1.5049611 -1.5035336 -1.5031639 -1.5027048 -1.5022631 -1.5019041 -1.5016744 -1.5014838 -1.5012493 -1.4992527 -1.4987437 -1.4972756 -1.4965610 -0.2881774 -0.2065531 -0.0930097 -0.0571233 0.2184673 0.2486632 0.3422528 0.3844751 0.4402190 0.4920973 0.4973168 0.5026408 0.5080134 0.5144467 0.5303349 0.5377032 0.5486492 0.5563633 0.7257559 0.7588162 0.7829102 0.7887245 0.8686666 0.9075348 0.9897794 1.0132472 1.0798407 1.1324518 1.1725942 1.2094159 1.2767003 1.3144645 1.3441010 1.3839010 1.4056046 1.4275398 1.4546827 1.4770911 1.4959551 1.5345264 1.5698806 1.5776173 1.5996750 1.6160264 1.6639339 1.6783380 1.7030874 1.7405935 1.7666467 1.7815363 1.7999421 1.8555273 1.8864866 1.9199717 1.9518894 1.9785523 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) : 0.0 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 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5990.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3194.893 Mflops Seclr4(Backtransform (CPU)) : 0.010 1213.250 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.31818 0.06667 1269 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141106 -6.5140972 -6.5140590 -6.5140583 -6.5119900 -6.5119868 -6.5116717 -6.5116696 -6.5045782 -6.5045658 -6.5045497 -6.5044905 -5.7619307 -5.7619280 -3.3037689 -3.3037624 -3.2772342 -3.2772334 -3.2565307 -3.2565265 -1.5160196 -1.5156629 -1.5098424 -1.5098209 -1.5089159 -1.5082584 -1.5055306 -1.5050551 -1.5034969 -1.5031021 -1.5027137 -1.5022676 -1.5019458 -1.5018453 -1.5015450 -1.5013087 -1.4992714 -1.4987348 -1.4972774 -1.4965598 -0.2855542 -0.2040663 -0.0907195 -0.0549751 0.2207605 0.2511662 0.3443957 0.3850529 0.4398272 0.4885430 0.4975992 0.5013162 0.5089793 0.5144907 0.5313592 0.5366415 0.5486119 0.5567889 0.7258091 0.7490735 0.7744341 0.7897141 0.8476627 0.9101630 0.9632945 0.9892117 1.0821687 1.1353050 1.1975389 1.2294688 1.2760622 1.3096634 1.3288908 1.3678340 1.4142593 1.4359293 1.4534545 1.4646673 1.4858687 1.5458884 1.5799751 1.5826738 1.5911977 1.6252309 1.6725512 1.6858470 1.7089470 1.7504625 1.7575626 1.7775096 1.8037765 1.8582842 1.9081966 1.9296290 1.9476955 1.9569054 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 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 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3408.676 Mflops Seclr4(Backtransform (CPU)) : 0.010 1209.840 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.31818 0.08889 1270 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141112 -6.5141014 -6.5140650 -6.5140624 -6.5119888 -6.5119853 -6.5116716 -6.5116680 -6.5045788 -6.5045630 -6.5045473 -6.5044913 -5.7619284 -5.7619258 -3.3038079 -3.3038025 -3.2772301 -3.2772301 -3.2565265 -3.2565235 -1.5158002 -1.5154435 -1.5095495 -1.5095258 -1.5090025 -1.5083700 -1.5055922 -1.5051561 -1.5034332 -1.5030404 -1.5027317 -1.5022748 -1.5020504 -1.5018845 -1.5015865 -1.5013828 -1.4992418 -1.4986823 -1.4972163 -1.4965626 -0.2818859 -0.2005930 -0.0875236 -0.0519829 0.2239478 0.2546477 0.3473629 0.3857413 0.4393168 0.4846333 0.4960169 0.5015296 0.5081322 0.5157730 0.5323358 0.5342588 0.5483752 0.5576980 0.7238410 0.7331361 0.7698076 0.7909713 0.8259506 0.9123571 0.9333702 0.9613112 1.0836009 1.1378375 1.2243872 1.2429641 1.2735337 1.2862034 1.3267284 1.3601039 1.4228202 1.4351769 1.4455463 1.4703352 1.4849406 1.5427431 1.5697608 1.5850124 1.6100836 1.6431195 1.6704312 1.6907262 1.7205679 1.7473153 1.7571791 1.7763164 1.8345061 1.8613442 1.9102062 1.9188720 1.9474074 1.9637856 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 96 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 1216.666 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.31818 0.11111 1271 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141145 -6.5141111 -6.5140754 -6.5140738 -6.5119880 -6.5119871 -6.5116705 -6.5116667 -6.5045803 -6.5045617 -6.5045452 -6.5044912 -5.7619255 -5.7619230 -3.3038576 -3.3038527 -3.2772255 -3.2772252 -3.2565225 -3.2565194 -1.5155155 -1.5152126 -1.5092826 -1.5091933 -1.5091500 -1.5085456 -1.5057111 -1.5052510 -1.5033333 -1.5030020 -1.5027238 -1.5023172 -1.5021512 -1.5019271 -1.5017021 -1.5014958 -1.4992458 -1.4986505 -1.4971874 -1.4965850 -0.2771774 -0.1961420 -0.0834344 -0.0481640 0.2280043 0.2590789 0.3511174 0.3864109 0.4386975 0.4804722 0.4926774 0.5025814 0.5064631 0.5174859 0.5299367 0.5329613 0.5479709 0.5591277 0.7080483 0.7284085 0.7623726 0.7917486 0.8098310 0.9001811 0.9142236 0.9336987 1.0838371 1.1400625 1.2205612 1.2530398 1.2605953 1.2909563 1.3214876 1.3609036 1.4122795 1.4358596 1.4541242 1.4636707 1.5083052 1.5368184 1.5620869 1.5891679 1.6173392 1.6475168 1.6773613 1.6999621 1.7242300 1.7490505 1.7688154 1.7881860 1.8541381 1.8700566 1.8918608 1.9108965 1.9616611 1.9805748 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 96 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 1203.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.31818 0.13333 1272 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141193 -6.5141165 -6.5140813 -6.5140777 -6.5119865 -6.5119858 -6.5116692 -6.5116651 -6.5045777 -6.5045603 -6.5045416 -6.5044922 -5.7619221 -5.7619197 -3.3039150 -3.3039117 -3.2772198 -3.2772195 -3.2565167 -3.2565147 -1.5151635 -1.5148672 -1.5093561 -1.5088145 -1.5087349 -1.5086329 -1.5058053 -1.5053659 -1.5032245 -1.5029701 -1.5026780 -1.5023286 -1.5022881 -1.5019549 -1.5018120 -1.5015691 -1.4992356 -1.4985989 -1.4971601 -1.4965786 -0.2714353 -0.1907253 -0.0784682 -0.0435420 0.2328942 0.2644229 0.3556060 0.3868832 0.4379588 0.4759927 0.4882515 0.5014043 0.5063117 0.5186333 0.5239786 0.5327404 0.5475465 0.5609065 0.6889976 0.7270768 0.7478014 0.7922786 0.8039763 0.8688427 0.8957633 0.9244843 1.0822765 1.1413950 1.1958801 1.2297349 1.2623791 1.3084191 1.3227521 1.3623374 1.4103305 1.4359726 1.4408146 1.4804092 1.5253812 1.5422659 1.5618229 1.5916368 1.6060110 1.6473021 1.6852453 1.7271697 1.7286006 1.7523664 1.7818609 1.7994884 1.8527292 1.8694334 1.8919262 1.9330001 1.9594958 1.9922965 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 96 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)) : 0.160 2970.007 Mflops Seclr4(Backtransform (CPU)) : 0.010 1206.434 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.31818 0.15556 1273 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141273 -6.5141239 -6.5140895 -6.5140855 -6.5119860 -6.5119835 -6.5116710 -6.5116654 -6.5045774 -6.5045583 -6.5045398 -6.5044934 -5.7619183 -5.7619160 -3.3039818 -3.3039785 -3.2772137 -3.2772134 -3.2565114 -3.2565091 -1.5148164 -1.5145371 -1.5095049 -1.5088673 -1.5082913 -1.5082180 -1.5059532 -1.5055606 -1.5031934 -1.5029678 -1.5026204 -1.5024448 -1.5023187 -1.5020220 -1.5018859 -1.5016401 -1.4992132 -1.4986017 -1.4971236 -1.4966076 -0.2646682 -0.1843602 -0.0726474 -0.0381502 0.2385684 0.2706253 0.3607435 0.3869010 0.4369887 0.4707782 0.4824603 0.4973631 0.5070467 0.5152190 0.5215652 0.5312034 0.5472746 0.5627911 0.6727997 0.7187977 0.7360499 0.7941114 0.8024307 0.8383932 0.8681072 0.9268331 1.0778463 1.1389866 1.1713308 1.2071583 1.2502036 1.2921661 1.3556969 1.3622658 1.4137784 1.4146470 1.4560364 1.4926061 1.5296970 1.5551509 1.5649074 1.5824601 1.6066154 1.6598252 1.6919184 1.7300659 1.7454399 1.7668176 1.7903901 1.8014345 1.8409164 1.8774206 1.9134063 1.9465486 1.9736735 1.9896066 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)) : 0.160 2944.944 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.31818 0.17778 1274 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141341 -6.5141299 -6.5140986 -6.5140951 -6.5119858 -6.5119827 -6.5116708 -6.5116653 -6.5045763 -6.5045552 -6.5045379 -6.5044945 -5.7619142 -5.7619120 -3.3040548 -3.3040525 -3.2772069 -3.2772064 -3.2565054 -3.2565029 -1.5143727 -1.5141764 -1.5096974 -1.5090535 -1.5077413 -1.5076825 -1.5061161 -1.5056980 -1.5032520 -1.5029259 -1.5026983 -1.5024954 -1.5022816 -1.5021399 -1.5018665 -1.5016747 -1.4992125 -1.4985890 -1.4970990 -1.4965652 -0.2568880 -0.1770689 -0.0660017 -0.0320327 0.2449595 0.2776094 0.3663829 0.3861604 0.4354155 0.4634537 0.4751799 0.4915236 0.5048412 0.5120926 0.5220511 0.5280209 0.5472385 0.5645556 0.6605541 0.7014641 0.7339306 0.7937435 0.7985779 0.8125092 0.8456978 0.9300433 1.0691960 1.1244253 1.1582454 1.1891466 1.2302875 1.2735955 1.3505029 1.3828095 1.4048348 1.4159714 1.4743862 1.5036150 1.5254856 1.5618956 1.5642488 1.5755066 1.6326135 1.6732522 1.7018263 1.7316775 1.7452426 1.7802289 1.7882256 1.8078049 1.8447800 1.8953024 1.9355548 1.9495307 1.9774943 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 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 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5027.083 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3127.963 Mflops Seclr4(Backtransform (CPU)) : 0.010 1183.785 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.31818 0.20000 1275 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141454 -6.5141374 -6.5141079 -6.5141054 -6.5119849 -6.5119801 -6.5116701 -6.5116621 -6.5045755 -6.5045525 -6.5045357 -6.5044925 -5.7619097 -5.7619076 -3.3041337 -3.3041312 -3.2771993 -3.2771985 -3.2564989 -3.2564966 -1.5139840 -1.5137952 -1.5098996 -1.5092861 -1.5071724 -1.5070768 -1.5062729 -1.5058678 -1.5033732 -1.5029273 -1.5028935 -1.5025026 -1.5022857 -1.5021421 -1.5018031 -1.5016227 -1.4991694 -1.4985493 -1.4970659 -1.4965645 -0.2481096 -0.1688819 -0.0585709 -0.0252496 0.2519685 0.2852570 0.3721142 0.3843889 0.4319414 0.4520231 0.4682077 0.4853079 0.5007756 0.5117145 0.5213069 0.5240397 0.5473744 0.5660144 0.6522013 0.6850624 0.7334620 0.7752635 0.7871280 0.8056509 0.8361946 0.9327169 1.0556607 1.1009281 1.1525824 1.1777888 1.2090678 1.2524561 1.3478214 1.3583034 1.4100159 1.4347578 1.4822598 1.5024780 1.5332222 1.5567745 1.5733890 1.5899996 1.6524503 1.6881939 1.7021692 1.7363187 1.7550387 1.7746677 1.7866558 1.8137022 1.8745312 1.9114988 1.9303917 1.9724120 1.9927178 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 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 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5113.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3181.431 Mflops Seclr4(Backtransform (CPU)) : 0.010 1172.032 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.31818 0.22222 1276 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141557 -6.5141474 -6.5141244 -6.5141230 -6.5119873 -6.5119818 -6.5116697 -6.5116626 -6.5045762 -6.5045510 -6.5045341 -6.5044946 -5.7619051 -5.7619031 -3.3042170 -3.3042142 -3.2771919 -3.2771908 -3.2564921 -3.2564900 -1.5135910 -1.5134244 -1.5101344 -1.5095822 -1.5067046 -1.5065639 -1.5063475 -1.5060330 -1.5035334 -1.5031354 -1.5030835 -1.5025711 -1.5023915 -1.5020175 -1.5017097 -1.5015630 -1.4991395 -1.4985339 -1.4970522 -1.4966065 -0.2383530 -0.1598396 -0.0504081 -0.0178816 0.2594437 0.2933756 0.3752769 0.3831888 0.4224611 0.4406190 0.4627115 0.4798336 0.4971517 0.5106344 0.5160631 0.5225943 0.5475360 0.5670457 0.6470631 0.6723114 0.7311345 0.7546942 0.7651013 0.8101448 0.8367119 0.9338196 1.0383719 1.0772221 1.1427335 1.1729909 1.1922691 1.2307239 1.3256069 1.3545330 1.4016914 1.4357531 1.4835607 1.5079638 1.5471508 1.5579682 1.5842274 1.6220635 1.6436219 1.6947340 1.7213939 1.7374204 1.7474065 1.7829340 1.8080448 1.8171035 1.9026291 1.9138039 1.9341272 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 93 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= 0.16667 0.31818 0.24444 1277 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141640 -6.5141519 -6.5141343 -6.5141311 -6.5119863 -6.5119829 -6.5116676 -6.5116635 -6.5045747 -6.5045466 -6.5045328 -6.5044959 -5.7619002 -5.7618983 -3.3043005 -3.3042985 -3.2771847 -3.2771828 -3.2564843 -3.2564835 -1.5131712 -1.5130397 -1.5103227 -1.5097936 -1.5067274 -1.5063218 -1.5058817 -1.5057765 -1.5036779 -1.5033158 -1.5032314 -1.5027256 -1.5023553 -1.5019324 -1.5015546 -1.5013977 -1.4991086 -1.4985286 -1.4970259 -1.4966105 -0.2276438 -0.1499965 -0.0415835 -0.0100357 0.2671284 0.3016043 0.3694662 0.3873250 0.4061319 0.4331404 0.4586903 0.4751090 0.4938896 0.5078663 0.5096106 0.5209971 0.5476001 0.5675907 0.6443163 0.6635755 0.7209268 0.7425858 0.7452651 0.8153953 0.8410309 0.9320348 1.0199579 1.0558347 1.1258033 1.1708452 1.1832522 1.2110934 1.2982025 1.3568104 1.3875517 1.4200869 1.4835208 1.5138408 1.5536195 1.5756659 1.5987216 1.6243797 1.6648081 1.6898150 1.7170743 1.7388619 1.7732051 1.7868726 1.8181164 1.8494412 1.8999623 1.9149299 1.9685392 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) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 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 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.31818 0.26667 1278 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141689 -6.5141576 -6.5141460 -6.5141414 -6.5119880 -6.5119826 -6.5116666 -6.5116628 -6.5045749 -6.5045460 -6.5045305 -6.5044953 -5.7618954 -5.7618936 -3.3043852 -3.3043830 -3.2771768 -3.2771751 -3.2564774 -3.2564766 -1.5127655 -1.5126468 -1.5105142 -1.5100540 -1.5068815 -1.5064673 -1.5052926 -1.5051706 -1.5038485 -1.5035192 -1.5034113 -1.5028987 -1.5023086 -1.5018793 -1.5013401 -1.5011678 -1.4990699 -1.4985147 -1.4970418 -1.4966173 -0.2160151 -0.1394271 -0.0321924 -0.0018575 0.2745059 0.3090986 0.3579076 0.3864317 0.3949763 0.4266481 0.4562940 0.4707572 0.4907867 0.5031189 0.5035615 0.5182685 0.5475351 0.5675893 0.6432519 0.6583083 0.7057112 0.7248025 0.7427643 0.8201285 0.8469118 0.9259507 1.0031147 1.0378133 1.1047164 1.1663666 1.1799545 1.1968142 1.2727170 1.3520000 1.3722784 1.4058558 1.4835399 1.5187415 1.5466639 1.5861507 1.6058750 1.6347464 1.6789820 1.6971820 1.7161620 1.7487005 1.7752627 1.8195483 1.8263633 1.8693727 1.9120946 1.9199436 1.9822113 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 93 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)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.010 1165.439 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.31818 0.28889 1279 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141813 -6.5141662 -6.5141528 -6.5141506 -6.5119859 -6.5119831 -6.5116660 -6.5116617 -6.5045740 -6.5045438 -6.5045290 -6.5044948 -5.7618906 -5.7618889 -3.3044692 -3.3044658 -3.2771690 -3.2771675 -3.2564703 -3.2564697 -1.5124307 -1.5123396 -1.5106726 -1.5102544 -1.5070609 -1.5066490 -1.5046998 -1.5045756 -1.5040195 -1.5037197 -1.5035640 -1.5030650 -1.5022492 -1.5018519 -1.5010993 -1.5009422 -1.4990215 -1.4985132 -1.4970148 -1.4966099 -0.2035116 -0.1282355 -0.0223642 0.0064613 0.2802946 0.3133911 0.3456560 0.3706175 0.3983097 0.4215793 0.4551657 0.4662114 0.4874774 0.4969247 0.4984086 0.5144778 0.5473234 0.5669403 0.6433202 0.6555364 0.6926410 0.7105828 0.7428553 0.8232449 0.8536416 0.9152071 0.9893035 1.0238313 1.0826162 1.1579931 1.1766425 1.1903477 1.2512836 1.3330029 1.3594979 1.4027435 1.4818050 1.5223598 1.5372797 1.5738806 1.6128375 1.6490570 1.6810899 1.6972702 1.7458218 1.7699788 1.7734248 1.8221673 1.8632588 1.8719107 1.9214661 1.9486564 1.9741037 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) : 0.1 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 15 707 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 94 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)) : 0.160 2944.944 Mflops Seclr4(Backtransform (CPU)) : 0.010 1174.645 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.31818 0.31111 1280 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141868 -6.5141759 -6.5141644 -6.5141591 -6.5119843 -6.5119820 -6.5116646 -6.5116603 -6.5045716 -6.5045410 -6.5045266 -6.5044941 -5.7618860 -5.7618845 -3.3045499 -3.3045467 -3.2771614 -3.2771598 -3.2564636 -3.2564628 -1.5121311 -1.5120066 -1.5108184 -1.5104516 -1.5072047 -1.5068313 -1.5043446 -1.5040773 -1.5040254 -1.5038845 -1.5036265 -1.5032383 -1.5021993 -1.5018242 -1.5008366 -1.5006852 -1.4989737 -1.4985003 -1.4969334 -1.4966202 -0.1901904 -0.1165684 -0.0122773 0.0146688 0.2809091 0.3107090 0.3403033 0.3558095 0.3992822 0.4197523 0.4546903 0.4609690 0.4825967 0.4915911 0.4941498 0.5101385 0.5469686 0.5655329 0.6441062 0.6541330 0.6836086 0.7007725 0.7434182 0.8234419 0.8607972 0.9015142 0.9784092 1.0140716 1.0610911 1.1490146 1.1686690 1.1885092 1.2368889 1.3079285 1.3463785 1.4087820 1.4748820 1.5187201 1.5311171 1.5631682 1.6218836 1.6409316 1.6747244 1.7238687 1.7564659 1.7710555 1.8109653 1.8320192 1.8620371 1.8964073 1.9326605 1.9521479 1.9849162 1.9931272 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)) : 0.160 2895.241 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.036 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.31818 0.33333 1281 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141924 -6.5141830 -6.5141676 -6.5141671 -6.5119832 -6.5119809 -6.5116636 -6.5116579 -6.5045694 -6.5045382 -6.5045238 -6.5044918 -5.7618815 -5.7618802 -3.3046255 -3.3046229 -3.2771538 -3.2771528 -3.2564566 -3.2564563 -1.5118687 -1.5117262 -1.5109493 -1.5106019 -1.5073485 -1.5069948 -1.5043967 -1.5040810 -1.5039987 -1.5037152 -1.5032794 -1.5031076 -1.5021499 -1.5017810 -1.5005663 -1.5004136 -1.4989146 -1.4984665 -1.4969034 -1.4966149 -0.1761288 -0.1046366 -0.0021799 0.0224518 0.2717444 0.3050413 0.3364220 0.3497459 0.3973578 0.4203776 0.4538646 0.4554141 0.4760644 0.4888554 0.4905928 0.5060488 0.5464541 0.5633386 0.6453322 0.6532084 0.6786182 0.6952271 0.7441625 0.8195830 0.8672568 0.8881617 0.9698572 1.0083509 1.0410278 1.1397441 1.1587804 1.1846857 1.2319449 1.2813759 1.3356961 1.4182358 1.4615503 1.5045261 1.5302179 1.5614772 1.6196427 1.6408366 1.6731664 1.7293963 1.7492619 1.8054722 1.8279420 1.8567020 1.8635304 1.8991556 1.9377120 1.9642849 1.9773764 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 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 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 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 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2882.903 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.31818 0.35556 1282 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141992 -6.5141915 -6.5141789 -6.5141749 -6.5119838 -6.5119810 -6.5116606 -6.5116568 -6.5045702 -6.5045379 -6.5045216 -6.5044891 -5.7618774 -5.7618762 -3.3046957 -3.3046938 -3.2771469 -3.2771467 -3.2564509 -3.2564505 -1.5117589 -1.5114579 -1.5110563 -1.5107326 -1.5074801 -1.5071204 -1.5045371 -1.5042473 -1.5041452 -1.5038153 -1.5027968 -1.5027061 -1.5021105 -1.5017934 -1.5002815 -1.5001190 -1.4988727 -1.4985021 -1.4968773 -1.4965825 -0.1614320 -0.0927532 0.0075781 0.0294532 0.2567316 0.2945182 0.3339126 0.3506609 0.3950834 0.4202124 0.4495375 0.4527475 0.4715288 0.4870335 0.4877616 0.5029782 0.5457685 0.5604454 0.6467777 0.6525517 0.6762655 0.6936714 0.7451146 0.8114594 0.8669078 0.8823302 0.9633190 1.0066407 1.0232798 1.1252357 1.1545378 1.1766882 1.2349554 1.2548649 1.3290381 1.4265817 1.4458029 1.4878611 1.5269922 1.5663523 1.6109014 1.6506800 1.6732810 1.7185283 1.7469864 1.8316174 1.8448074 1.8552511 1.8792887 1.9060666 1.9385610 1.9592058 1.9946962 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 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4921.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3061.974 Mflops Seclr4(Backtransform (CPU)) : 0.010 1142.507 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.31818 0.37778 1283 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142024 -6.5141993 -6.5141882 -6.5141808 -6.5119840 -6.5119825 -6.5116596 -6.5116563 -6.5045701 -6.5045379 -6.5045191 -6.5044892 -5.7618737 -5.7618728 -3.3047580 -3.3047572 -3.2771410 -3.2771409 -3.2564461 -3.2564452 -1.5117448 -1.5112982 -1.5111381 -1.5107211 -1.5075784 -1.5072507 -1.5046662 -1.5043972 -1.5042575 -1.5039447 -1.5023530 -1.5023408 -1.5020665 -1.5017724 -1.5000312 -1.4998620 -1.4988293 -1.4985143 -1.4968555 -1.4965900 -0.1462430 -0.0813892 0.0165124 0.0353573 0.2415166 0.2791331 0.3355606 0.3500144 0.3937006 0.4182048 0.4462374 0.4495014 0.4711250 0.4842733 0.4864085 0.5012479 0.5449076 0.5570273 0.6482667 0.6523937 0.6750022 0.6953414 0.7464340 0.8003127 0.8573350 0.8856681 0.9589103 1.0075512 1.0103056 1.1066897 1.1540722 1.1681619 1.2276673 1.2438564 1.3260676 1.4190758 1.4413249 1.4751566 1.5182865 1.5750442 1.6068498 1.6580641 1.6749935 1.7067092 1.7441673 1.8338840 1.8444822 1.8696663 1.8828614 1.9232065 1.9331354 1.9719835 1.9964909 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 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 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4942.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3075.097 Mflops Seclr4(Backtransform (CPU)) : 0.010 1133.449 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.31818 0.40000 1284 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142114 -6.5142073 -6.5141950 -6.5141886 -6.5119851 -6.5119836 -6.5116591 -6.5116567 -6.5045712 -6.5045374 -6.5045188 -6.5044870 -5.7618706 -5.7618698 -3.3048133 -3.3048118 -3.2771360 -3.2771357 -3.2564412 -3.2564408 -1.5117857 -1.5114017 -1.5110424 -1.5106205 -1.5076713 -1.5073961 -1.5047966 -1.5045584 -1.5043872 -1.5041030 -1.5022023 -1.5019891 -1.5018509 -1.5017143 -1.4998017 -1.4996827 -1.4987881 -1.4984761 -1.4968423 -1.4966125 -0.1307615 -0.0712534 0.0240092 0.0400302 0.2285015 0.2631991 0.3354465 0.3479398 0.3921955 0.4168323 0.4439214 0.4475146 0.4733295 0.4814673 0.4854246 0.5006010 0.5439113 0.5533006 0.6496808 0.6527872 0.6742455 0.6987528 0.7482847 0.7882416 0.8468485 0.8879843 0.9573825 0.9984278 1.0152244 1.0878259 1.1451908 1.1699726 1.2026938 1.2539806 1.3251745 1.4013804 1.4364308 1.4757459 1.5050459 1.5861661 1.6060477 1.6562160 1.6802662 1.7018589 1.7386952 1.8230603 1.8468779 1.8671254 1.8883270 1.9211257 1.9478387 1.9850778 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 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 5692.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4879.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2846.101 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.31818 0.42222 1285 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142160 -6.5142085 -6.5141966 -6.5141958 -6.5119843 -6.5119806 -6.5116565 -6.5116557 -6.5045707 -6.5045368 -6.5045159 -6.5044848 -5.7618679 -5.7618673 -3.3048576 -3.3048567 -3.2771318 -3.2771312 -3.2564371 -3.2564365 -1.5118077 -1.5115042 -1.5109020 -1.5105067 -1.5076802 -1.5074853 -1.5048731 -1.5046763 -1.5044510 -1.5041468 -1.5021434 -1.5018269 -1.5015811 -1.5015129 -1.4996064 -1.4995087 -1.4987302 -1.4984718 -1.4968034 -1.4966227 -0.1152703 -0.0633676 0.0295583 0.0435687 0.2185299 0.2490850 0.3312141 0.3452966 0.3911627 0.4167346 0.4431611 0.4474260 0.4755868 0.4793068 0.4848560 0.5005329 0.5428140 0.5495643 0.6509237 0.6535397 0.6739501 0.7023366 0.7506706 0.7773231 0.8371572 0.8864710 0.9595766 0.9932663 1.0227535 1.0712831 1.1313075 1.1752375 1.1819586 1.2656140 1.3241564 1.3842896 1.4263074 1.4820196 1.4944638 1.5987690 1.6029769 1.6516927 1.6816014 1.7080653 1.7306873 1.8112606 1.8425404 1.8669554 1.8914800 1.9105926 1.9613405 1.9957310 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 91 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= 0.16667 0.31818 0.44444 1286 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142211 -6.5142144 -6.5142035 -6.5142003 -6.5119844 -6.5119809 -6.5116563 -6.5116555 -6.5045709 -6.5045370 -6.5045147 -6.5044851 -5.7618659 -5.7618654 -3.3048930 -3.3048915 -3.2771286 -3.2771280 -3.2564343 -3.2564339 -1.5118561 -1.5116040 -1.5108056 -1.5104506 -1.5077344 -1.5075695 -1.5049511 -1.5047701 -1.5045211 -1.5042751 -1.5021336 -1.5018091 -1.5013556 -1.5012894 -1.4994610 -1.4993797 -1.4986901 -1.4984864 -1.4967800 -1.4966349 -0.1001792 -0.0590070 0.0333351 0.0459493 0.2115758 0.2381130 0.3258151 0.3404133 0.3927525 0.4154922 0.4453123 0.4481605 0.4744025 0.4796876 0.4852084 0.5005888 0.5416993 0.5462251 0.6519407 0.6543641 0.6741173 0.7048510 0.7533135 0.7690781 0.8290143 0.8817384 0.9651065 0.9925269 1.0266031 1.0622977 1.1175546 1.1553018 1.1896072 1.2771772 1.3217894 1.3687256 1.4198209 1.4694274 1.5056135 1.5929494 1.6124119 1.6521177 1.6777075 1.7201122 1.7216934 1.7989359 1.8371784 1.8650027 1.8940945 1.9046598 1.9687276 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4921.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3061.974 Mflops Seclr4(Backtransform (CPU)) : 0.010 1117.937 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.31818 0.46667 1287 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142233 -6.5142219 -6.5142046 -6.5142009 -6.5119862 -6.5119803 -6.5116586 -6.5116565 -6.5045704 -6.5045357 -6.5045200 -6.5044840 -5.7618645 -5.7618642 -3.3049158 -3.3049152 -3.2771264 -3.2771264 -3.2564326 -3.2564317 -1.5118790 -1.5116808 -1.5107518 -1.5104342 -1.5078005 -1.5076559 -1.5050004 -1.5047914 -1.5046083 -1.5043124 -1.5021345 -1.5017685 -1.5011945 -1.5011381 -1.4993795 -1.4993340 -1.4986765 -1.4984757 -1.4967461 -1.4966607 -0.0860833 -0.0592709 0.0361908 0.0468842 0.2071806 0.2309516 0.3217978 0.3344762 0.3965630 0.4125342 0.4475187 0.4508213 0.4715738 0.4802192 0.4865717 0.5005166 0.5406903 0.5437692 0.6526730 0.6550252 0.6745922 0.7058212 0.7558515 0.7639301 0.8232150 0.8762475 0.9721779 0.9951213 1.0202323 1.0670014 1.1055774 1.1359245 1.1987586 1.2860016 1.3208773 1.3537994 1.4203907 1.4537277 1.5217538 1.5780907 1.6261387 1.6547049 1.6728821 1.7109131 1.7354650 1.7855978 1.8359517 1.8581360 1.8960691 1.9041138 1.9757533 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 91 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 1114.750 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.31818 0.48889 1288 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142257 -6.5142217 -6.5142075 -6.5142011 -6.5119868 -6.5119789 -6.5116574 -6.5116554 -6.5045702 -6.5045348 -6.5045189 -6.5044834 -5.7618638 -5.7618637 -3.3049277 -3.3049274 -3.2771252 -3.2771251 -3.2564313 -3.2564308 -1.5118567 -1.5116978 -1.5107144 -1.5103793 -1.5078038 -1.5077110 -1.5050193 -1.5048176 -1.5046428 -1.5043489 -1.5021206 -1.5017548 -1.5011052 -1.5010643 -1.4993051 -1.4992823 -1.4986648 -1.4984748 -1.4967357 -1.4966728 -0.0738615 -0.0643898 0.0382715 0.0466560 0.2050070 0.2275533 0.3200200 0.3302950 0.4006316 0.4090837 0.4480727 0.4542535 0.4691311 0.4802605 0.4877510 0.5003540 0.5400227 0.5425317 0.6530587 0.6553837 0.6750220 0.7058370 0.7582688 0.7607901 0.8202874 0.8726495 0.9776776 1.0004553 1.0097264 1.0779534 1.0957720 1.1230318 1.2045195 1.2891672 1.3269899 1.3394275 1.4273049 1.4395570 1.5373350 1.5627114 1.6392409 1.6503986 1.6726920 1.7034899 1.7489838 1.7726295 1.8387770 1.8502987 1.8972683 1.9051488 1.9822525 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 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4984.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3101.455 Mflops Seclr4(Backtransform (CPU)) : 0.010 1189.478 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.36364 0.00000 1289 MATRIX SIZE 704 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141007 -6.5140902 -6.5140506 -6.5140435 -6.5119882 -6.5119789 -6.5116727 -6.5116703 -6.5045755 -6.5045650 -6.5045406 -6.5044960 -5.7619333 -5.7619312 -3.3037147 -3.3037102 -3.2772389 -3.2772382 -3.2565339 -3.2565306 -1.5162307 -1.5160178 -1.5102174 -1.5101311 -1.5086106 -1.5081397 -1.5053601 -1.5049337 -1.5035507 -1.5032511 -1.5026340 -1.5022979 -1.5017341 -1.5015059 -1.5014530 -1.5012515 -1.4991836 -1.4988022 -1.4971370 -1.4965783 -0.2828724 -0.2210526 -0.0903101 -0.0614458 0.2205863 0.2495339 0.3443083 0.3949970 0.4343038 0.4910258 0.4957611 0.5021998 0.5069266 0.5143725 0.5307781 0.5372094 0.5481112 0.5545446 0.7184405 0.7576352 0.7916830 0.8067944 0.8791452 0.8911405 1.0193700 1.0355592 1.0720369 1.1132488 1.1516180 1.1813027 1.3061310 1.3159756 1.3593381 1.4106069 1.4259853 1.4408208 1.4552282 1.4862420 1.5018597 1.5446196 1.5574551 1.5671278 1.5962635 1.6401937 1.6471636 1.6551392 1.6942435 1.7198508 1.7534239 1.7846116 1.8353549 1.8438498 1.8726275 1.8767629 1.9488130 1.9825818 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 97 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)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.36364 0.02222 1290 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141034 -6.5140897 -6.5140503 -6.5140455 -6.5119878 -6.5119827 -6.5116722 -6.5116697 -6.5045746 -6.5045647 -6.5045428 -6.5044957 -5.7619329 -5.7619309 -3.3037203 -3.3037163 -3.2772383 -3.2772376 -3.2565334 -3.2565301 -1.5162129 -1.5159551 -1.5101658 -1.5101004 -1.5086489 -1.5081702 -1.5053472 -1.5049570 -1.5035335 -1.5032449 -1.5026397 -1.5022975 -1.5017600 -1.5015444 -1.5014895 -1.5012544 -1.4991773 -1.4987975 -1.4971524 -1.4966095 -0.2823489 -0.2205485 -0.0898538 -0.0610123 0.2210461 0.2500204 0.3447437 0.3951830 0.4341504 0.4897653 0.4961915 0.5027232 0.5067613 0.5141011 0.5310506 0.5372591 0.5481229 0.5545060 0.7185130 0.7575376 0.7908265 0.8033240 0.8720262 0.8934834 1.0120490 1.0291184 1.0733414 1.1140222 1.1577960 1.1880934 1.3102710 1.3149003 1.3577021 1.4051884 1.4203511 1.4361624 1.4557562 1.4935887 1.5007048 1.5403442 1.5640556 1.5706322 1.5983920 1.6344495 1.6464626 1.6544745 1.6951727 1.7298748 1.7600835 1.7841203 1.8080787 1.8549463 1.8816748 1.8838520 1.9522499 1.9820077 1.9839566 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 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5134.649 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2819.023 Mflops Seclr4(Backtransform (CPU)) : 0.010 1225.888 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.36364 0.04444 1291 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141059 -6.5140982 -6.5140550 -6.5140518 -6.5119877 -6.5119866 -6.5116732 -6.5116715 -6.5045765 -6.5045655 -6.5045448 -6.5044970 -5.7619320 -5.7619299 -3.3037395 -3.3037341 -3.2772369 -3.2772364 -3.2565331 -3.2565287 -1.5161302 -1.5159105 -1.5100374 -1.5100129 -1.5087630 -1.5082622 -1.5054208 -1.5050221 -1.5035177 -1.5032377 -1.5026465 -1.5023015 -1.5018324 -1.5016857 -1.5015436 -1.5013026 -1.4992216 -1.4987958 -1.4971901 -1.4966128 -0.2807791 -0.2190373 -0.0884871 -0.0597134 0.2224224 0.2514754 0.3460454 0.3957185 0.4337059 0.4869297 0.4969964 0.5030648 0.5069123 0.5134594 0.5317649 0.5372440 0.5481395 0.5544339 0.7187055 0.7567454 0.7843554 0.7983565 0.8559661 0.8965579 0.9929265 1.0119376 1.0758189 1.1157999 1.1752495 1.2061700 1.3103038 1.3188601 1.3463020 1.3944619 1.4205824 1.4286006 1.4582859 1.4805660 1.5052700 1.5465173 1.5743993 1.5823286 1.5919685 1.6212871 1.6534972 1.6609442 1.6986685 1.7416779 1.7734164 1.7798911 1.7887771 1.8527268 1.8911435 1.9121452 1.9509317 1.9578610 1.9857089 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 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5990.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2662.411 Mflops Seclr4(Backtransform (CPU)) : 0.010 1225.888 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.36364 0.06667 1292 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141062 -6.5141019 -6.5140604 -6.5140553 -6.5119876 -6.5119867 -6.5116698 -6.5116694 -6.5045757 -6.5045649 -6.5045419 -6.5044975 -5.7619303 -5.7619283 -3.3037680 -3.3037631 -3.2772340 -3.2772336 -3.2565300 -3.2565261 -1.5159583 -1.5157494 -1.5098654 -1.5097971 -1.5088479 -1.5083412 -1.5054775 -1.5050950 -1.5034458 -1.5031754 -1.5026407 -1.5023007 -1.5018856 -1.5017513 -1.5015603 -1.5013641 -1.4992082 -1.4987642 -1.4971747 -1.4966314 -0.2781644 -0.2165218 -0.0862141 -0.0575550 0.2247050 0.2538891 0.3482021 0.3965417 0.4330100 0.4834388 0.4974984 0.5023689 0.5075191 0.5131705 0.5326818 0.5367034 0.5481257 0.5544868 0.7189219 0.7522130 0.7716425 0.7977935 0.8352836 0.8993520 0.9667238 0.9876914 1.0780582 1.1179362 1.2009455 1.2304316 1.2983020 1.3147191 1.3351369 1.3858450 1.4264976 1.4342492 1.4603689 1.4640080 1.4957295 1.5525422 1.5749556 1.5907667 1.5990567 1.6224781 1.6520783 1.6798021 1.7066058 1.7401370 1.7538903 1.7834849 1.8154980 1.8545387 1.9032546 1.9258373 1.9374971 1.9449767 1.9983837 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2982.592 Mflops Seclr4(Backtransform (CPU)) : 0.020 604.920 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.36364 0.08889 1293 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141110 -6.5141032 -6.5140638 -6.5140629 -6.5119866 -6.5119852 -6.5116703 -6.5116682 -6.5045747 -6.5045638 -6.5045401 -6.5044987 -5.7619281 -5.7619261 -3.3038075 -3.3038028 -3.2772302 -3.2772297 -3.2565267 -3.2565230 -1.5157522 -1.5154893 -1.5095478 -1.5095033 -1.5089345 -1.5084420 -1.5055420 -1.5052095 -1.5033753 -1.5030745 -1.5026493 -1.5023168 -1.5019995 -1.5018356 -1.5016331 -1.5014354 -1.4991798 -1.4987438 -1.4971609 -1.4966321 -0.2745086 -0.2130076 -0.0830434 -0.0545483 0.2278754 0.2572391 0.3511910 0.3975321 0.4321207 0.4796186 0.4962613 0.5024115 0.5069424 0.5142065 0.5334294 0.5350160 0.5479694 0.5549244 0.7186949 0.7376929 0.7637176 0.7979802 0.8147006 0.9019588 0.9369017 0.9594390 1.0796842 1.1201946 1.2282071 1.2524066 1.2812318 1.2950356 1.3306435 1.3832439 1.4319193 1.4365235 1.4585793 1.4691705 1.4845573 1.5410725 1.5775999 1.5869322 1.6237557 1.6331783 1.6510061 1.6914693 1.7163838 1.7291372 1.7549988 1.7899574 1.8471186 1.8588393 1.8937845 1.9155302 1.9446178 1.9550350 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2807.145 Mflops Seclr4(Backtransform (CPU)) : 0.010 1222.442 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.36364 0.11111 1294 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141136 -6.5141101 -6.5140742 -6.5140731 -6.5119865 -6.5119848 -6.5116693 -6.5116671 -6.5045745 -6.5045633 -6.5045370 -6.5044988 -5.7619252 -5.7619233 -3.3038565 -3.3038530 -3.2772255 -3.2772251 -3.2565218 -3.2565191 -1.5154749 -1.5152485 -1.5092516 -1.5091794 -1.5090931 -1.5086160 -1.5056427 -1.5053060 -1.5032658 -1.5030468 -1.5026512 -1.5023458 -1.5021261 -1.5018703 -1.5016831 -1.5015276 -1.4991738 -1.4986752 -1.4971458 -1.4966294 -0.2698164 -0.2085027 -0.0789872 -0.0507101 0.2319070 0.2614947 0.3549795 0.3984962 0.4311202 0.4755547 0.4932118 0.5023724 0.5063092 0.5160461 0.5312223 0.5339332 0.5476185 0.5559298 0.7126656 0.7231429 0.7556005 0.7922734 0.8058057 0.9006271 0.9085111 0.9302931 1.0804731 1.1224111 1.2265497 1.2574020 1.2776146 1.2956644 1.3214253 1.3863402 1.4233813 1.4345298 1.4567269 1.4716658 1.5012829 1.5349534 1.5798105 1.5869786 1.6193748 1.6433402 1.6584892 1.7053408 1.7194488 1.7298822 1.7733184 1.7983040 1.8578654 1.8638230 1.8794441 1.9204960 1.9574433 1.9720961 1.9971434 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 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5134.649 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2662.411 Mflops Seclr4(Backtransform (CPU)) : 0.010 1213.250 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.36364 0.13333 1295 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141203 -6.5141171 -6.5140824 -6.5140789 -6.5119872 -6.5119846 -6.5116701 -6.5116671 -6.5045763 -6.5045610 -6.5045371 -6.5045003 -5.7619219 -5.7619201 -3.3039147 -3.3039127 -3.2772202 -3.2772198 -3.2565170 -3.2565148 -1.5151542 -1.5149245 -1.5092833 -1.5088348 -1.5087554 -1.5086979 -1.5057836 -1.5054254 -1.5032131 -1.5030219 -1.5026574 -1.5023744 -1.5022292 -1.5019391 -1.5018187 -1.5016194 -1.4991648 -1.4986670 -1.4971024 -1.4966653 -0.2640949 -0.2030178 -0.0740633 -0.0460639 0.2367606 0.2666106 0.3595196 0.3991319 0.4300903 0.4711894 0.4890433 0.4997888 0.5075026 0.5178463 0.5256148 0.5332115 0.5472160 0.5574243 0.6946066 0.7194717 0.7414271 0.7866570 0.8072402 0.8724242 0.8930712 0.9147929 1.0799409 1.1242014 1.2001969 1.2345939 1.2773400 1.3140645 1.3258298 1.3933432 1.4124696 1.4225734 1.4511256 1.4870324 1.5185818 1.5422026 1.5818486 1.5902792 1.6048833 1.6433101 1.6674062 1.7149550 1.7330644 1.7447496 1.7853450 1.8069871 1.8424669 1.8670053 1.8875589 1.9434376 1.9663764 1.9774851 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5113.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2807.145 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.36364 0.15556 1296 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141268 -6.5141242 -6.5140901 -6.5140877 -6.5119866 -6.5119837 -6.5116720 -6.5116662 -6.5045769 -6.5045581 -6.5045360 -6.5045016 -5.7619181 -5.7619163 -3.3039815 -3.3039792 -3.2772139 -3.2772134 -3.2565115 -3.2565094 -1.5147740 -1.5145671 -1.5094492 -1.5089483 -1.5082933 -1.5082347 -1.5058926 -1.5056174 -1.5031848 -1.5029951 -1.5025842 -1.5024947 -1.5023237 -1.5020510 -1.5018581 -1.5016648 -1.4991667 -1.4986896 -1.4970708 -1.4966594 -0.2573533 -0.1965678 -0.0682952 -0.0406410 0.2423829 0.2725226 0.3647448 0.3990228 0.4290655 0.4662607 0.4838097 0.4953537 0.5086659 0.5176690 0.5205287 0.5309733 0.5469857 0.5591668 0.6777179 0.7101222 0.7310840 0.7854557 0.8099499 0.8422060 0.8651513 0.9165513 1.0771624 1.1242699 1.1727651 1.2103823 1.2570896 1.3071390 1.3622520 1.3847517 1.3973005 1.4273227 1.4614155 1.4963167 1.5223921 1.5530618 1.5828982 1.5901320 1.6064761 1.6484658 1.6788816 1.7129934 1.7466058 1.7647685 1.7865295 1.8091832 1.8354637 1.8819367 1.9042417 1.9532117 1.9755516 1.9958988 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) : 0.0 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 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5091.440 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2795.301 Mflops Seclr4(Backtransform (CPU)) : 0.010 1193.867 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.36364 0.17778 1297 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141346 -6.5141304 -6.5140985 -6.5140966 -6.5119850 -6.5119823 -6.5116707 -6.5116638 -6.5045762 -6.5045551 -6.5045344 -6.5044995 -5.7619139 -5.7619122 -3.3040546 -3.3040531 -3.2772066 -3.2772060 -3.2565054 -3.2565035 -1.5143589 -1.5141941 -1.5096436 -1.5091432 -1.5077444 -1.5076645 -1.5060562 -1.5057479 -1.5032536 -1.5029474 -1.5026676 -1.5024970 -1.5023060 -1.5021991 -1.5018460 -1.5016567 -1.4991384 -1.4986466 -1.4970411 -1.4966833 -0.2496035 -0.1891730 -0.0617147 -0.0344851 0.2486985 0.2791373 0.3705510 0.3976192 0.4278316 0.4600321 0.4773363 0.4891153 0.5066942 0.5141988 0.5209438 0.5270089 0.5470233 0.5609334 0.6645857 0.6940007 0.7288766 0.7833811 0.8068482 0.8204171 0.8397689 0.9198877 1.0707750 1.1178906 1.1522523 1.1901562 1.2310987 1.2921285 1.3546127 1.3899620 1.4040650 1.4309402 1.4835674 1.5013696 1.5188072 1.5569774 1.5760487 1.5929867 1.6317672 1.6562049 1.6957122 1.7144107 1.7459381 1.7670134 1.7853329 1.8120452 1.8520931 1.9033578 1.9259753 1.9542691 1.9850705 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 94 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)) : 0.170 2783.489 Mflops Seclr4(Backtransform (CPU)) : 0.010 1177.970 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.36364 0.20000 1298 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141429 -6.5141388 -6.5141121 -6.5141065 -6.5119842 -6.5119816 -6.5116694 -6.5116631 -6.5045757 -6.5045530 -6.5045314 -6.5044987 -5.7619094 -5.7619078 -3.3041335 -3.3041317 -3.2771992 -3.2771985 -3.2564981 -3.2564970 -1.5139651 -1.5138137 -1.5098409 -1.5093528 -1.5071826 -1.5071134 -1.5062028 -1.5059176 -1.5033722 -1.5030268 -1.5028223 -1.5025224 -1.5023445 -1.5021618 -1.5017689 -1.5016308 -1.4990950 -1.4986197 -1.4970166 -1.4966822 -0.2408620 -0.1808604 -0.0543639 -0.0276547 0.2555963 0.2863099 0.3767650 0.3942717 0.4253503 0.4514285 0.4702051 0.4818678 0.5019545 0.5135642 0.5197264 0.5229999 0.5472168 0.5625728 0.6554184 0.6791732 0.7282878 0.7731869 0.7854808 0.8206992 0.8247572 0.9228406 1.0596604 1.0998761 1.1444227 1.1759209 1.2045015 1.2712758 1.3259168 1.3919111 1.4201136 1.4297380 1.4970112 1.5058291 1.5319172 1.5509742 1.5860585 1.6003766 1.6372454 1.6789362 1.7024007 1.7208097 1.7478462 1.7647867 1.7833581 1.8174220 1.8866174 1.9165851 1.9461508 1.9606462 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)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5091.440 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.190 2501.058 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.36364 0.22222 1299 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141550 -6.5141469 -6.5141232 -6.5141220 -6.5119856 -6.5119828 -6.5116681 -6.5116632 -6.5045729 -6.5045509 -6.5045303 -6.5045004 -5.7619048 -5.7619032 -3.3042161 -3.3042143 -3.2771922 -3.2771907 -3.2564913 -3.2564903 -1.5135780 -1.5134450 -1.5100470 -1.5096297 -1.5066937 -1.5065877 -1.5063022 -1.5060395 -1.5035050 -1.5032101 -1.5030334 -1.5026275 -1.5023355 -1.5020592 -1.5016705 -1.5015508 -1.4990750 -1.4986027 -1.4969968 -1.4966396 -0.2311495 -0.1716654 -0.0462992 -0.0202280 0.2629044 0.2938092 0.3828477 0.3883860 0.4186515 0.4421029 0.4639358 0.4750848 0.4977032 0.5118565 0.5143584 0.5219451 0.5474076 0.5640147 0.6496272 0.6680123 0.7260796 0.7548157 0.7647935 0.8202644 0.8264023 0.9244025 1.0442944 1.0776456 1.1410912 1.1675551 1.1802698 1.2483498 1.2973370 1.3924171 1.4112502 1.4252481 1.5034496 1.5157503 1.5497246 1.5516953 1.6087876 1.6156549 1.6256124 1.6907525 1.7086830 1.7250382 1.7424105 1.7805272 1.8025369 1.8239609 1.9141057 1.9259011 1.9501653 1.9922469 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) : 0.0 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 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4455.010 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2640.006 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.36364 0.24444 1300 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141637 -6.5141524 -6.5141352 -6.5141318 -6.5119881 -6.5119828 -6.5116672 -6.5116633 -6.5045726 -6.5045502 -6.5045288 -6.5045005 -5.7619000 -5.7618985 -3.3043004 -3.3042989 -3.2771847 -3.2771829 -3.2564844 -3.2564836 -1.5131579 -1.5130590 -1.5102796 -1.5098673 -1.5066787 -1.5063679 -1.5058726 -1.5057819 -1.5036771 -1.5034080 -1.5032068 -1.5027853 -1.5022822 -1.5019525 -1.5015144 -1.5014012 -1.4990480 -1.4985848 -1.4970253 -1.4966498 -0.2204931 -0.1616357 -0.0375969 -0.0123092 0.2703243 0.3012059 0.3780488 0.3885781 0.4065019 0.4357100 0.4591246 0.4694947 0.4940020 0.5065092 0.5103753 0.5203593 0.5475135 0.5652217 0.6464077 0.6606677 0.7180068 0.7368422 0.7504063 0.8226763 0.8316641 0.9233733 1.0269729 1.0567696 1.1324652 1.1619281 1.1646308 1.2262795 1.2703505 1.3815029 1.3949609 1.4230100 1.5045829 1.5201581 1.5482797 1.5793336 1.6112504 1.6211958 1.6556784 1.6882518 1.7058572 1.7148605 1.7674048 1.7932189 1.8304774 1.8460726 1.9100453 1.9336755 1.9804025 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 93 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)) : 0.180 2617.728 Mflops Seclr4(Backtransform (CPU)) : 0.010 1162.149 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.36364 0.26667 1301 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141682 -6.5141578 -6.5141458 -6.5141410 -6.5119885 -6.5119818 -6.5116652 -6.5116618 -6.5045688 -6.5045484 -6.5045265 -6.5044995 -5.7618952 -5.7618938 -3.3043847 -3.3043833 -3.2771766 -3.2771751 -3.2564772 -3.2564764 -1.5127451 -1.5126604 -1.5104649 -1.5101137 -1.5068261 -1.5065019 -1.5052812 -1.5051744 -1.5038422 -1.5035455 -1.5033720 -1.5029516 -1.5022637 -1.5018955 -1.5013033 -1.5011711 -1.4990018 -1.4985582 -1.4969521 -1.4966540 -0.2089281 -0.1508363 -0.0283585 -0.0040403 0.2772626 0.3075863 0.3650132 0.3832648 0.4013425 0.4307048 0.4560299 0.4652162 0.4905757 0.5006725 0.5055588 0.5174863 0.5475036 0.5661312 0.6450038 0.6564757 0.7046713 0.7197431 0.7464111 0.8257265 0.8380025 0.9185029 1.0104053 1.0390817 1.1145153 1.1561034 1.1596593 1.2077638 1.2464730 1.3567494 1.3798850 1.4272106 1.5022726 1.5226157 1.5429660 1.5807773 1.6212228 1.6368977 1.6777638 1.6896626 1.7066583 1.7260216 1.7717525 1.8330174 1.8385403 1.8795528 1.9084380 1.9374526 1.9994528 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 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5091.440 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2640.006 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.36364 0.28889 1302 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141815 -6.5141690 -6.5141577 -6.5141533 -6.5119878 -6.5119817 -6.5116660 -6.5116612 -6.5045699 -6.5045463 -6.5045246 -6.5044987 -5.7618904 -5.7618892 -3.3044687 -3.3044673 -3.2771690 -3.2771674 -3.2564704 -3.2564695 -1.5124191 -1.5123447 -1.5106544 -1.5103338 -1.5070177 -1.5067069 -1.5047443 -1.5045980 -1.5040224 -1.5037615 -1.5035551 -1.5031399 -1.5022105 -1.5018464 -1.5010727 -1.5009568 -1.4989640 -1.4985410 -1.4969364 -1.4966561 -0.1965024 -0.1393571 -0.0187238 0.0043901 0.2823032 0.3108196 0.3518394 0.3681136 0.4052018 0.4260366 0.4543744 0.4618836 0.4870920 0.4954203 0.4994728 0.5134343 0.5473887 0.5665974 0.6448205 0.6544449 0.6920972 0.7055706 0.7468663 0.8271223 0.8454528 0.9093140 0.9963668 1.0253329 1.0936323 1.1498155 1.1542102 1.1953184 1.2280639 1.3292382 1.3626483 1.4348662 1.4950609 1.5204882 1.5369926 1.5731175 1.6305868 1.6422794 1.6830174 1.6933058 1.7319395 1.7598574 1.7746532 1.8452999 1.8740476 1.8785588 1.9303248 1.9503459 1.9846111 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 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 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4398.698 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2932.465 Mflops Seclr4(Backtransform (CPU)) : 0.010 1158.864 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.36364 0.31111 1303 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141861 -6.5141767 -6.5141638 -6.5141593 -6.5119846 -6.5119811 -6.5116624 -6.5116595 -6.5045683 -6.5045450 -6.5045223 -6.5044957 -5.7618858 -5.7618846 -3.3045498 -3.3045468 -3.2771610 -3.2771600 -3.2564634 -3.2564626 -1.5121157 -1.5119966 -1.5107915 -1.5105118 -1.5071456 -1.5068627 -1.5043292 -1.5040705 -1.5040210 -1.5039316 -1.5036026 -1.5032989 -1.5021610 -1.5018147 -1.5007786 -1.5006829 -1.4989175 -1.4985396 -1.4969040 -1.4966176 -0.1832771 -0.1273223 -0.0088846 0.0127338 0.2819548 0.3081494 0.3434710 0.3549271 0.4079797 0.4226953 0.4533194 0.4590612 0.4826731 0.4906022 0.4939589 0.5088060 0.5471625 0.5664446 0.6454423 0.6535372 0.6828190 0.6955095 0.7488090 0.8256461 0.8534842 0.8970529 0.9853961 1.0154349 1.0731660 1.1380796 1.1477925 1.1883036 1.2179452 1.3014478 1.3460073 1.4424431 1.4821613 1.5100344 1.5347417 1.5724395 1.6254828 1.6449561 1.6824678 1.7091717 1.7568826 1.7785789 1.8081249 1.8507233 1.8705438 1.9068615 1.9379925 1.9614439 1.9860057 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 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2736.578 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.36364 0.33333 1304 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141916 -6.5141838 -6.5141692 -6.5141668 -6.5119843 -6.5119827 -6.5116618 -6.5116584 -6.5045678 -6.5045440 -6.5045189 -6.5044953 -5.7618815 -5.7618803 -3.3046258 -3.3046230 -3.2771536 -3.2771532 -3.2564572 -3.2564562 -1.5118619 -1.5117071 -1.5109555 -1.5106779 -1.5072964 -1.5070244 -1.5043945 -1.5041367 -1.5039975 -1.5037486 -1.5032775 -1.5031424 -1.5021120 -1.5017843 -1.5005234 -1.5004169 -1.4988763 -1.4985306 -1.4969028 -1.4966082 -0.1693362 -0.1149113 0.0008900 0.0206727 0.2725574 0.3003406 0.3379933 0.3507037 0.4073005 0.4213454 0.4520916 0.4565920 0.4767559 0.4871284 0.4901332 0.5045312 0.5468006 0.5655571 0.6465277 0.6529583 0.6770140 0.6897603 0.7514175 0.8206769 0.8603674 0.8850322 0.9771762 1.0089481 1.0537826 1.1216515 1.1425385 1.1823502 1.2166238 1.2740167 1.3322300 1.4423595 1.4713912 1.4958383 1.5323713 1.5772996 1.6158367 1.6518572 1.6866219 1.7178763 1.7570383 1.8157128 1.8385244 1.8611471 1.8733809 1.9084770 1.9446405 1.9628868 1.9834462 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 93 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 1139.250 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.36364 0.35556 1305 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141988 -6.5141899 -6.5141772 -6.5141730 -6.5119833 -6.5119824 -6.5116598 -6.5116567 -6.5045668 -6.5045418 -6.5045142 -6.5044925 -5.7618773 -5.7618763 -3.3046955 -3.3046933 -3.2771469 -3.2771465 -3.2564510 -3.2564496 -1.5117243 -1.5114512 -1.5110658 -1.5107877 -1.5074288 -1.5071520 -1.5045247 -1.5042970 -1.5041084 -1.5038051 -1.5027922 -1.5026963 -1.5020664 -1.5017251 -1.5002545 -1.5001509 -1.4988340 -1.4984666 -1.4968617 -1.4966071 -0.1547939 -0.1023863 0.0102225 0.0278338 0.2576699 0.2870861 0.3372762 0.3507973 0.4045042 0.4201227 0.4505204 0.4539582 0.4724004 0.4845884 0.4876025 0.5014615 0.5462968 0.5639284 0.6478543 0.6525219 0.6736232 0.6880370 0.7543492 0.8122754 0.8598394 0.8809002 0.9708679 1.0059390 1.0357742 1.1028448 1.1407409 1.1748113 1.2214513 1.2472106 1.3227107 1.4267751 1.4666325 1.4873215 1.5259896 1.5853203 1.6119076 1.6576989 1.6937570 1.7229918 1.7486954 1.8403769 1.8544479 1.8784202 1.8827534 1.9094873 1.9388484 1.9610615 1.9976622 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 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 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4942.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3075.097 Mflops Seclr4(Backtransform (CPU)) : 0.010 1145.769 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.36364 0.37778 1306 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142055 -6.5142016 -6.5141890 -6.5141810 -6.5119854 -6.5119831 -6.5116601 -6.5116577 -6.5045691 -6.5045436 -6.5045137 -6.5044915 -5.7618736 -5.7618729 -3.3047581 -3.3047575 -3.2771411 -3.2771408 -3.2564459 -3.2564451 -1.5117153 -1.5112484 -1.5112258 -1.5107832 -1.5075518 -1.5073117 -1.5047025 -1.5044813 -1.5042323 -1.5039959 -1.5023550 -1.5023401 -1.5020023 -1.5017643 -1.5000317 -1.4999108 -1.4987929 -1.4985115 -1.4968452 -1.4966238 -0.1398088 -0.0901404 0.0185900 0.0338509 0.2423216 0.2709103 0.3393482 0.3495915 0.4010681 0.4186355 0.4487688 0.4507984 0.4720702 0.4819107 0.4862203 0.4998793 0.5456339 0.5616480 0.6492249 0.6524699 0.6716294 0.6893272 0.7572573 0.8014008 0.8512832 0.8857330 0.9657626 1.0062306 1.0201935 1.0839574 1.1415146 1.1664189 1.2208891 1.2299789 1.3176306 1.4054228 1.4532135 1.4899054 1.5181105 1.5954110 1.6140058 1.6618373 1.7010802 1.7253456 1.7400384 1.8375198 1.8710643 1.8763686 1.8903343 1.9238493 1.9372907 1.9738669 1.9923994 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 93 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 1139.250 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.36364 0.40000 1307 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142100 -6.5142069 -6.5141949 -6.5141867 -6.5119836 -6.5119822 -6.5116584 -6.5116570 -6.5045684 -6.5045429 -6.5045117 -6.5044886 -5.7618704 -5.7618699 -3.3048125 -3.3048119 -3.2771361 -3.2771355 -3.2564411 -3.2564405 -1.5117338 -1.5113606 -1.5110395 -1.5106793 -1.5076491 -1.5074137 -1.5048069 -1.5046191 -1.5043403 -1.5041134 -1.5021319 -1.5019957 -1.5018080 -1.5016953 -1.4997772 -1.4996782 -1.4987511 -1.4984996 -1.4968083 -1.4966303 -0.1246035 -0.0787703 0.0253320 0.0384973 0.2289283 0.2550767 0.3389479 0.3471846 0.3975501 0.4184932 0.4458584 0.4497910 0.4740827 0.4792441 0.4857769 0.4994783 0.5448589 0.5588761 0.6505296 0.6529022 0.6706488 0.6922130 0.7596034 0.7897301 0.8428130 0.8909562 0.9621197 1.0030796 1.0137996 1.0672023 1.1389291 1.1628837 1.1957782 1.2401351 1.3159476 1.3837226 1.4377485 1.4847459 1.5202063 1.6069421 1.6191867 1.6639022 1.7027341 1.7271144 1.7365879 1.8315333 1.8652366 1.8770224 1.8889881 1.9199842 1.9560473 1.9885732 1.9979656 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)) : 0.070 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 = 0.3 K= 0.16667 0.36364 0.42222 1308 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142162 -6.5142126 -6.5141974 -6.5141943 -6.5119851 -6.5119821 -6.5116570 -6.5116561 -6.5045694 -6.5045429 -6.5045118 -6.5044864 -5.7618678 -5.7618674 -3.3048576 -3.3048572 -3.2771319 -3.2771312 -3.2564373 -3.2564370 -1.5117647 -1.5115161 -1.5109109 -1.5105854 -1.5076633 -1.5074969 -1.5049070 -1.5047478 -1.5044347 -1.5042155 -1.5020869 -1.5018388 -1.5015575 -1.5015131 -1.4996002 -1.4995183 -1.4987094 -1.4985004 -1.4967938 -1.4966444 -0.1094996 -0.0691735 0.0298971 0.0417411 0.2184593 0.2414645 0.3341366 0.3441911 0.3959271 0.4189504 0.4442506 0.4502448 0.4747504 0.4779045 0.4864609 0.4997511 0.5440387 0.5558505 0.6516707 0.6536463 0.6705209 0.6954929 0.7605734 0.7791220 0.8369371 0.8932777 0.9608093 0.9947829 1.0157096 1.0564115 1.1289929 1.1681865 1.1715750 1.2515107 1.3156514 1.3635556 1.4243878 1.4705441 1.5320318 1.6185262 1.6243274 1.6642894 1.6971485 1.7268526 1.7423359 1.8233527 1.8558105 1.8749100 1.8856534 1.9155426 1.9588496 1.9981099 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4858.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1108.389 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.36364 0.44444 1309 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142201 -6.5142120 -6.5142013 -6.5141972 -6.5119864 -6.5119804 -6.5116561 -6.5116521 -6.5045693 -6.5045411 -6.5045061 -6.5044852 -5.7618658 -5.7618655 -3.3048921 -3.3048914 -3.2771285 -3.2771278 -3.2564342 -3.2564337 -1.5118040 -1.5116148 -1.5108005 -1.5104675 -1.5076896 -1.5075708 -1.5049648 -1.5047931 -1.5045004 -1.5042582 -1.5020611 -1.5017730 -1.5013342 -1.5012951 -1.4994045 -1.4993544 -1.4986862 -1.4984974 -1.4967572 -1.4966628 -0.0949691 -0.0625797 0.0324960 0.0434976 0.2110412 0.2311970 0.3282603 0.3390715 0.3974471 0.4180823 0.4446236 0.4520234 0.4722668 0.4784220 0.4882088 0.5003364 0.5432809 0.5529112 0.6525955 0.6544421 0.6710658 0.6982664 0.7596836 0.7710066 0.8343843 0.8918249 0.9623220 0.9898453 1.0119803 1.0573167 1.1171074 1.1486368 1.1769602 1.2632297 1.3143098 1.3464012 1.4154588 1.4546054 1.5467436 1.6203969 1.6341989 1.6658913 1.6898815 1.7225107 1.7538899 1.8151340 1.8462779 1.8674936 1.8863405 1.9128212 1.9588460 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4287.500 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3048.889 Mflops Seclr4(Backtransform (CPU)) : 0.010 1114.750 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.36364 0.46667 1310 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142249 -6.5142160 -6.5142062 -6.5142024 -6.5119862 -6.5119798 -6.5116569 -6.5116541 -6.5045693 -6.5045428 -6.5045074 -6.5044852 -5.7618645 -5.7618643 -3.3049162 -3.3049155 -3.2771264 -3.2771259 -3.2564324 -3.2564323 -1.5118330 -1.5116738 -1.5107455 -1.5104552 -1.5077524 -1.5076441 -1.5050180 -1.5048534 -1.5045527 -1.5043629 -1.5020599 -1.5017670 -1.5011779 -1.5011413 -1.4993205 -1.4992911 -1.4986717 -1.4985057 -1.4967454 -1.4966664 -0.0817087 -0.0603143 0.0342132 0.0436239 0.2063403 0.2247119 0.3237902 0.3332316 0.4010247 0.4156170 0.4455250 0.4553998 0.4689636 0.4786154 0.4900268 0.5009745 0.5427033 0.5505034 0.6532461 0.6550618 0.6719560 0.6999600 0.7582214 0.7653208 0.8346682 0.8879681 0.9662297 0.9874619 1.0041922 1.0680358 1.1066118 1.1276450 1.1853714 1.2740351 1.3108003 1.3334846 1.4127766 1.4394876 1.5621144 1.6121740 1.6471924 1.6704502 1.6817485 1.7166660 1.7662240 1.8074637 1.8385246 1.8589514 1.8902740 1.9085285 1.9623649 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 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5692.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4269.151 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2846.101 Mflops Seclr4(Backtransform (CPU)) : 0.010 1111.567 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.36364 0.48889 1311 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142252 -6.5142211 -6.5142083 -6.5142008 -6.5119844 -6.5119792 -6.5116569 -6.5116546 -6.5045687 -6.5045422 -6.5045079 -6.5044845 -5.7618638 -5.7618636 -3.3049278 -3.3049275 -3.2771254 -3.2771248 -3.2564314 -3.2564313 -1.5118256 -1.5116727 -1.5107167 -1.5104297 -1.5077825 -1.5076963 -1.5050378 -1.5048829 -1.5045979 -1.5043757 -1.5020735 -1.5017677 -1.5010914 -1.5010510 -1.4992769 -1.4992594 -1.4986586 -1.4984835 -1.4966967 -1.4966714 -0.0707404 -0.0630828 0.0356462 0.0427443 0.2040450 0.2217187 0.3216787 0.3292423 0.4047181 0.4126696 0.4460125 0.4593906 0.4654511 0.4786162 0.4910762 0.5014073 0.5424011 0.5491204 0.6535818 0.6553946 0.6726519 0.7006046 0.7584167 0.7611780 0.8358767 0.8846965 0.9708833 0.9846481 0.9993343 1.0829093 1.0971496 1.1120235 1.1906312 1.2813151 1.3076054 1.3256810 1.4164846 1.4268103 1.5757157 1.6011387 1.6598735 1.6710313 1.6759405 1.7120302 1.7762525 1.8008123 1.8344009 1.8535411 1.8950727 1.9034210 1.9664348 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4455.010 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2640.006 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.40909 0.00000 1312 MATRIX SIZE 709 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141001 -6.5140924 -6.5140506 -6.5140443 -6.5119872 -6.5119844 -6.5116728 -6.5116708 -6.5045762 -6.5045677 -6.5045373 -6.5045041 -5.7619329 -5.7619316 -3.3037147 -3.3037107 -3.2772394 -3.2772384 -3.2565351 -3.2565307 -1.5161860 -1.5160747 -1.5102189 -1.5101517 -1.5085588 -1.5082199 -1.5052954 -1.5049675 -1.5035272 -1.5033436 -1.5026108 -1.5023275 -1.5016826 -1.5015520 -1.5015329 -1.5012917 -1.4991669 -1.4988785 -1.4970778 -1.4967300 -0.2745581 -0.2331090 -0.0853446 -0.0652168 0.2258223 0.2484391 0.3523720 0.3987704 0.4341437 0.4813418 0.4964370 0.5008088 0.5083214 0.5133968 0.5318699 0.5359830 0.5484579 0.5530668 0.7159161 0.7450747 0.8076281 0.8171498 0.8658287 0.8778121 1.0223499 1.0336802 1.0712045 1.0993620 1.1544379 1.1750186 1.3127193 1.3425845 1.3651993 1.4244492 1.4334742 1.4467828 1.4532411 1.4926263 1.5063205 1.5384642 1.5682818 1.5751109 1.5905704 1.6309051 1.6389470 1.6561858 1.6838122 1.7217637 1.7677892 1.7794115 1.8082644 1.8334609 1.8745230 1.8963228 1.9552301 1.9747803 1.9862335 1.9883346 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4455.010 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2795.301 Mflops Seclr4(Backtransform (CPU)) : 0.010 1231.568 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.40909 0.02222 1313 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141006 -6.5140915 -6.5140494 -6.5140487 -6.5119874 -6.5119846 -6.5116742 -6.5116692 -6.5045765 -6.5045684 -6.5045361 -6.5045042 -5.7619326 -5.7619312 -3.3037203 -3.3037166 -3.2772386 -3.2772382 -3.2565338 -3.2565303 -1.5161886 -1.5160149 -1.5101608 -1.5101413 -1.5085807 -1.5082782 -1.5052709 -1.5050251 -1.5035140 -1.5033289 -1.5026051 -1.5023281 -1.5016862 -1.5015619 -1.5015018 -1.5013303 -1.4991582 -1.4988748 -1.4971064 -1.4967240 -0.2740365 -0.2326001 -0.0848921 -0.0647799 0.2262804 0.2489113 0.3528012 0.3990827 0.4338509 0.4805179 0.4967568 0.5012753 0.5079899 0.5130865 0.5321214 0.5361285 0.5484283 0.5529916 0.7159960 0.7451537 0.8050177 0.8150958 0.8589305 0.8800984 1.0151802 1.0271587 1.0723286 1.0999246 1.1609569 1.1819000 1.3164165 1.3405583 1.3659633 1.4136656 1.4326798 1.4385084 1.4569695 1.4946367 1.5088959 1.5422214 1.5660482 1.5763903 1.5962335 1.6312730 1.6370900 1.6499245 1.6862805 1.7302719 1.7696652 1.7813011 1.7955744 1.8461420 1.8766406 1.8972868 1.9523406 1.9687467 1.9807330 1.9970365 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 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4455.010 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2795.301 Mflops Seclr4(Backtransform (CPU)) : 0.010 1219.001 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.40909 0.04444 1314 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141022 -6.5140930 -6.5140529 -6.5140513 -6.5119873 -6.5119852 -6.5116742 -6.5116698 -6.5045751 -6.5045668 -6.5045367 -6.5045042 -5.7619316 -5.7619303 -3.3037378 -3.3037344 -3.2772370 -3.2772364 -3.2565320 -3.2565288 -1.5160895 -1.5159126 -1.5100315 -1.5100103 -1.5086590 -1.5083254 -1.5053442 -1.5050670 -1.5034843 -1.5032794 -1.5026067 -1.5023292 -1.5017112 -1.5016117 -1.5015318 -1.5013633 -1.4991371 -1.4988699 -1.4971038 -1.4967223 -0.2724725 -0.2310746 -0.0835361 -0.0634713 0.2276514 0.2503225 0.3540848 0.4000092 0.4329764 0.4783412 0.4975218 0.5022234 0.5072607 0.5123135 0.5327718 0.5364182 0.5483327 0.5527796 0.7162285 0.7452256 0.7937297 0.8135068 0.8434512 0.8831784 0.9963888 1.0097574 1.0745219 1.1013587 1.1789865 1.2003919 1.3230825 1.3303601 1.3636100 1.4032621 1.4251019 1.4348251 1.4585708 1.4865086 1.5099051 1.5480414 1.5766795 1.5826048 1.5972420 1.6246988 1.6337829 1.6544227 1.6928962 1.7387876 1.7622439 1.7854047 1.8050999 1.8448844 1.8950110 1.9039301 1.9297816 1.9684686 1.9794234 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5199.919 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2854.858 Mflops Seclr4(Backtransform (CPU)) : 0.010 1236.255 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.40909 0.06667 1315 MATRIX SIZE 714 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141059 -6.5141036 -6.5140589 -6.5140557 -6.5119885 -6.5119871 -6.5116743 -6.5116712 -6.5045750 -6.5045669 -6.5045388 -6.5045067 -5.7619301 -5.7619287 -3.3037674 -3.3037640 -3.2772345 -3.2772338 -3.2565300 -3.2565271 -1.5159362 -1.5158056 -1.5098452 -1.5098018 -1.5087571 -1.5084320 -1.5054148 -1.5051607 -1.5034430 -1.5032470 -1.5026271 -1.5023443 -1.5018681 -1.5017201 -1.5016104 -1.5014372 -1.4991469 -1.4988875 -1.4971214 -1.4967328 -0.2698685 -0.2285352 -0.0812817 -0.0612971 0.2299237 0.2526600 0.3562056 0.4015135 0.4315480 0.4753256 0.4981077 0.5025768 0.5068233 0.5117111 0.5335523 0.5364242 0.5481589 0.5525175 0.7164926 0.7445015 0.7758887 0.8113157 0.8256545 0.8860393 0.9704969 0.9852196 1.0766452 1.1032517 1.2049869 1.2258099 1.3094292 1.3194628 1.3555057 1.4035498 1.4279571 1.4370377 1.4570263 1.4752130 1.5000887 1.5478911 1.5745722 1.5987175 1.6119544 1.6176620 1.6311436 1.6701723 1.6972354 1.7417796 1.7509404 1.7981535 1.8281073 1.8417904 1.8959112 1.9139664 1.9282358 1.9563715 1.9873878 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4492.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2662.411 Mflops Seclr4(Backtransform (CPU)) : 0.010 1238.526 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.40909 0.08889 1316 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141083 -6.5141023 -6.5140638 -6.5140616 -6.5119865 -6.5119856 -6.5116714 -6.5116707 -6.5045737 -6.5045650 -6.5045347 -6.5045055 -5.7619278 -5.7619264 -3.3038063 -3.3038031 -3.2772305 -3.2772298 -3.2565258 -3.2565236 -1.5157276 -1.5155420 -1.5095594 -1.5095075 -1.5088552 -1.5085151 -1.5054728 -1.5052653 -1.5033668 -1.5031333 -1.5026271 -1.5023583 -1.5019250 -1.5018066 -1.5016230 -1.5014855 -1.4991002 -1.4988389 -1.4971046 -1.4967058 -0.2662274 -0.2249865 -0.0781373 -0.0582674 0.2330787 0.2559020 0.3591413 0.4035350 0.4296047 0.4718279 0.4971986 0.5024122 0.5065727 0.5123791 0.5340146 0.5355778 0.5479047 0.5524300 0.7164307 0.7394594 0.7584418 0.7960659 0.8203984 0.8888758 0.9408479 0.9566250 1.0784080 1.1053510 1.2322157 1.2504732 1.2873034 1.3029679 1.3443555 1.4080108 1.4289120 1.4427501 1.4597231 1.4761560 1.4870966 1.5390867 1.5720311 1.5976660 1.6187601 1.6294846 1.6418996 1.6863498 1.7009548 1.7330564 1.7605784 1.8073134 1.8460445 1.8519920 1.8734783 1.9239069 1.9500883 1.9512124 1.9918363 1.9992007 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4473.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2982.592 Mflops Seclr4(Backtransform (CPU)) : 0.010 1222.442 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.40909 0.11111 1317 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141160 -6.5141116 -6.5140714 -6.5140699 -6.5119866 -6.5119816 -6.5116688 -6.5116678 -6.5045712 -6.5045620 -6.5045335 -6.5045068 -5.7619249 -5.7619236 -3.3038559 -3.3038534 -3.2772256 -3.2772250 -3.2565216 -3.2565197 -1.5154868 -1.5152751 -1.5092328 -1.5091591 -1.5089969 -1.5086642 -1.5055767 -1.5053421 -1.5032438 -1.5030802 -1.5026153 -1.5023498 -1.5020700 -1.5018790 -1.5017208 -1.5015767 -1.4990930 -1.4987926 -1.4970471 -1.4967056 -0.2615549 -0.2204357 -0.0741163 -0.0543988 0.2370865 0.2600150 0.3628460 0.4059484 0.4271695 0.4680044 0.4944306 0.5010535 0.5072447 0.5141725 0.5323067 0.5345146 0.5475386 0.5528119 0.7138556 0.7255197 0.7476546 0.7783656 0.8221276 0.8908909 0.9100595 0.9265589 1.0796320 1.1074711 1.2317556 1.2540156 1.2910475 1.3027497 1.3264659 1.4105521 1.4158480 1.4436204 1.4717231 1.4749986 1.4944342 1.5358899 1.5732167 1.5911717 1.6130281 1.6318888 1.6651122 1.6979353 1.7153154 1.7252428 1.7790754 1.8139098 1.8439442 1.8560901 1.8746134 1.9334673 1.9629549 1.9655799 1.9869645 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time 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 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4473.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2982.592 Mflops Seclr4(Backtransform (CPU)) : 0.010 1209.840 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.40909 0.13333 1318 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141200 -6.5141183 -6.5140833 -6.5140759 -6.5119878 -6.5119816 -6.5116682 -6.5116675 -6.5045693 -6.5045606 -6.5045320 -6.5045078 -5.7619216 -5.7619204 -3.3039143 -3.3039128 -3.2772205 -3.2772196 -3.2565160 -3.2565148 -1.5151276 -1.5149663 -1.5091941 -1.5088845 -1.5087881 -1.5087032 -1.5057114 -1.5054726 -1.5031344 -1.5030403 -1.5025846 -1.5024017 -1.5021885 -1.5019674 -1.5017889 -1.5016313 -1.4990694 -1.4987800 -1.4970328 -1.4967488 -0.2558579 -0.2148930 -0.0692374 -0.0497134 0.2419058 0.2649500 0.3672584 0.4085163 0.4243003 0.4638850 0.4904880 0.4979125 0.5089720 0.5162155 0.5275621 0.5331380 0.5471865 0.5537591 0.6999645 0.7163753 0.7359880 0.7701894 0.8250105 0.8759885 0.8886228 0.9037705 1.0799195 1.1092873 1.2054994 1.2320720 1.2949216 1.3212575 1.3283909 1.3874401 1.4235259 1.4407237 1.4635191 1.4882714 1.5094012 1.5419264 1.5805967 1.5865738 1.6119223 1.6317780 1.6720471 1.6967614 1.7337687 1.7410275 1.7868098 1.8206004 1.8340035 1.8647119 1.8815734 1.9553820 1.9664806 1.9748302 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time 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 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5113.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2807.145 Mflops Seclr4(Backtransform (CPU)) : 0.010 1209.840 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.40909 0.15556 1319 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141266 -6.5141243 -6.5140916 -6.5140877 -6.5119855 -6.5119821 -6.5116683 -6.5116653 -6.5045718 -6.5045584 -6.5045300 -6.5045076 -5.7619178 -5.7619167 -3.3039810 -3.3039799 -3.2772134 -3.2772133 -3.2565106 -3.2565098 -1.5147493 -1.5145789 -1.5093816 -1.5090507 -1.5082891 -1.5082113 -1.5058577 -1.5056589 -1.5031152 -1.5029824 -1.5025485 -1.5024920 -1.5022971 -1.5021146 -1.5018165 -1.5016707 -1.4990530 -1.4987493 -1.4970077 -1.4967694 -0.2491465 -0.2083719 -0.0635253 -0.0442419 0.2474776 0.2706384 0.3722679 0.4106250 0.4212532 0.4593760 0.4855210 0.4932697 0.5104180 0.5179706 0.5212522 0.5300845 0.5470745 0.5550764 0.6828754 0.7039906 0.7292817 0.7687716 0.8273273 0.8470448 0.8617988 0.9035902 1.0784612 1.1099770 1.1773894 1.2069154 1.2689418 1.3250987 1.3539243 1.3686615 1.4352793 1.4383912 1.4678911 1.4931578 1.5115964 1.5490221 1.5910861 1.5965141 1.6150768 1.6312468 1.6792482 1.6931222 1.7387230 1.7609863 1.7841033 1.8245301 1.8395822 1.8810472 1.8931551 1.9667422 1.9750332 1.9971291 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)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5940.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3168.007 Mflops Seclr4(Backtransform (CPU)) : 0.010 1193.867 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.40909 0.17778 1320 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141342 -6.5141313 -6.5141020 -6.5140967 -6.5119857 -6.5119828 -6.5116692 -6.5116649 -6.5045722 -6.5045571 -6.5045298 -6.5045083 -5.7619136 -5.7619125 -3.3040545 -3.3040535 -3.2772065 -3.2772062 -3.2565046 -3.2565043 -1.5143315 -1.5142206 -1.5095800 -1.5092305 -1.5077310 -1.5076984 -1.5059973 -1.5057985 -1.5031980 -1.5030082 -1.5026194 -1.5025230 -1.5023169 -1.5022257 -1.5018467 -1.5016855 -1.4990435 -1.4987392 -1.4969823 -1.4967623 -0.2414336 -0.2008903 -0.0570136 -0.0380266 0.2537197 0.2769788 0.3776828 0.4104294 0.4191713 0.4542113 0.4793539 0.4868516 0.5089626 0.5163617 0.5192743 0.5253748 0.5472293 0.5565286 0.6689424 0.6881085 0.7280889 0.7682198 0.8137011 0.8322277 0.8384801 0.9069203 1.0739121 1.1070779 1.1534788 1.1848957 1.2403861 1.3132561 1.3287759 1.3917469 1.4353631 1.4468614 1.4891300 1.4912270 1.5138371 1.5537038 1.5867029 1.6087093 1.6278630 1.6413936 1.6925308 1.6939490 1.7380965 1.7610732 1.7788440 1.8295609 1.8630113 1.9037569 1.9101513 1.9719743 1.9924975 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 94 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 1191.318 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.40909 0.20000 1321 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141429 -6.5141401 -6.5141126 -6.5141121 -6.5119866 -6.5119855 -6.5116691 -6.5116655 -6.5045738 -6.5045555 -6.5045286 -6.5045091 -5.7619092 -5.7619082 -3.3041336 -3.3041324 -3.2771998 -3.2771990 -3.2564986 -3.2564979 -1.5139583 -1.5138473 -1.5097862 -1.5094696 -1.5072230 -1.5071588 -1.5061527 -1.5059813 -1.5033545 -1.5031358 -1.5027818 -1.5025593 -1.5023553 -1.5022036 -1.5017885 -1.5016568 -1.4990366 -1.4987269 -1.4969732 -1.4967597 -0.2327365 -0.1924723 -0.0497476 -0.0311231 0.2605081 0.2838187 0.3830430 0.4061378 0.4184375 0.4481707 0.4720179 0.4787876 0.5037397 0.5148542 0.5176004 0.5218528 0.5475153 0.5579834 0.6589443 0.6745157 0.7276479 0.7634450 0.7890448 0.8136699 0.8401333 0.9101244 1.0648328 1.0957250 1.1395854 1.1684956 1.2120363 1.2907114 1.3019356 1.3948277 1.4379756 1.4493718 1.4981686 1.5142461 1.5262572 1.5533093 1.5859049 1.6146656 1.6274999 1.6635293 1.6985898 1.7040540 1.7467881 1.7573563 1.7747120 1.8345336 1.8981400 1.9127091 1.9450461 1.9748283 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 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 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5113.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2982.592 Mflops Seclr4(Backtransform (CPU)) : 0.010 1184.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.40909 0.22222 1322 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141507 -6.5141480 -6.5141228 -6.5141225 -6.5119864 -6.5119835 -6.5116662 -6.5116635 -6.5045689 -6.5045546 -6.5045260 -6.5045071 -5.7619045 -5.7619035 -3.3042156 -3.3042146 -3.2771920 -3.2771910 -3.2564913 -3.2564906 -1.5135585 -1.5134551 -1.5099819 -1.5096801 -1.5067346 -1.5066226 -1.5062077 -1.5060599 -1.5034972 -1.5032386 -1.5029445 -1.5027022 -1.5023270 -1.5020675 -1.5016743 -1.5015523 -1.4989896 -1.4986890 -1.4969429 -1.4967497 -0.2230770 -0.1831494 -0.0417869 -0.0236062 0.2676514 0.2909141 0.3866462 0.3993457 0.4153940 0.4423870 0.4646793 0.4703234 0.4987394 0.5097391 0.5152342 0.5210058 0.5478084 0.5594039 0.6524819 0.6646845 0.7251777 0.7500201 0.7688310 0.8053642 0.8443627 0.9121740 1.0511114 1.0770353 1.1349509 1.1579156 1.1854019 1.2637872 1.2769258 1.3786793 1.4356774 1.4502965 1.5074949 1.5313705 1.5417854 1.5564210 1.6027945 1.6119043 1.6344043 1.6722969 1.6915698 1.7193718 1.7441154 1.7732643 1.7968392 1.8402506 1.9134658 1.9412049 1.9694350 1.9897093 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) : 0.0 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 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 1165.439 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.40909 0.24444 1323 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141619 -6.5141520 -6.5141339 -6.5141313 -6.5119864 -6.5119827 -6.5116650 -6.5116624 -6.5045679 -6.5045513 -6.5045241 -6.5045064 -5.7618997 -5.7618987 -3.3043001 -3.3042986 -3.2771840 -3.2771832 -3.2564842 -3.2564835 -1.5131326 -1.5130740 -1.5101842 -1.5099081 -1.5066182 -1.5064112 -1.5058696 -1.5057950 -1.5036702 -1.5034303 -1.5031379 -1.5028533 -1.5022431 -1.5019565 -1.5015071 -1.5013923 -1.4989573 -1.4986666 -1.4969125 -1.4967443 -0.2124844 -0.1729638 -0.0332120 -0.0155766 0.2748139 0.2978259 0.3820940 0.3926429 0.4104519 0.4389306 0.4587399 0.4629450 0.4945119 0.5033581 0.5124965 0.5193565 0.5480355 0.5607880 0.6487725 0.6584539 0.7171353 0.7322270 0.7569422 0.8058292 0.8484792 0.9119926 1.0347960 1.0576166 1.1322025 1.1492084 1.1641266 1.2370247 1.2536967 1.3550886 1.4233099 1.4554932 1.5093521 1.5333690 1.5429845 1.5791941 1.6016132 1.6375436 1.6516899 1.6781339 1.6827458 1.7113649 1.7558478 1.7975010 1.8398829 1.8470606 1.9172322 1.9581332 1.9932583 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 92 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 1149.653 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.40909 0.26667 1324 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141673 -6.5141583 -6.5141454 -6.5141399 -6.5119883 -6.5119819 -6.5116644 -6.5116621 -6.5045656 -6.5045512 -6.5045228 -6.5045058 -5.7618949 -5.7618940 -3.3043844 -3.3043836 -3.2771766 -3.2771753 -3.2564777 -3.2564765 -1.5127295 -1.5126778 -1.5104117 -1.5101383 -1.5067691 -1.5065399 -1.5052736 -1.5051989 -1.5038269 -1.5036240 -1.5033209 -1.5030096 -1.5021787 -1.5019252 -1.5012979 -1.5011798 -1.4989365 -1.4986484 -1.4969093 -1.4966986 -0.2009967 -0.1619729 -0.0241331 -0.0071709 0.2813299 0.3036702 0.3693252 0.3807644 0.4115724 0.4359777 0.4545976 0.4581999 0.4907015 0.4976517 0.5080010 0.5162696 0.5481966 0.5620939 0.6470341 0.6550602 0.7043911 0.7150987 0.7538632 0.8096057 0.8519242 0.9084388 1.0187511 1.0408342 1.1223176 1.1387625 1.1543708 1.2129538 1.2337180 1.3295187 1.4049376 1.4616016 1.5041721 1.5305818 1.5416273 1.5792342 1.6213565 1.6447399 1.6704616 1.6873823 1.6931753 1.7174539 1.7598339 1.8328339 1.8569919 1.8842906 1.9190398 1.9579786 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 93 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.40909 0.28889 1325 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141738 -6.5141706 -6.5141549 -6.5141541 -6.5119878 -6.5119833 -6.5116626 -6.5116561 -6.5045664 -6.5045502 -6.5045160 -6.5045013 -5.7618902 -5.7618893 -3.3044684 -3.3044673 -3.2771684 -3.2771674 -3.2564702 -3.2564697 -1.5123460 -1.5122895 -1.5106085 -1.5103993 -1.5069214 -1.5067527 -1.5046973 -1.5046122 -1.5040058 -1.5038322 -1.5034703 -1.5032287 -1.5021395 -1.5019055 -1.5009842 -1.5009166 -1.4988959 -1.4985955 -1.4968925 -1.4966818 -0.1886647 -0.1502549 -0.0146979 0.0014278 0.2856733 0.3065678 0.3555559 0.3657208 0.4155520 0.4315863 0.4519214 0.4566506 0.4869545 0.4926364 0.5020755 0.5119008 0.5483084 0.5631852 0.6466389 0.6535661 0.6920172 0.7008503 0.7552095 0.8139014 0.8544376 0.9009375 1.0050984 1.0278687 1.1037683 1.1306967 1.1479353 1.1940682 1.2192757 1.3042196 1.3839708 1.4632712 1.4958928 1.5227189 1.5417148 1.5795709 1.6256073 1.6484366 1.6709392 1.6946713 1.7280027 1.7518549 1.7673577 1.8469708 1.8861415 1.9098127 1.9329774 1.9587836 1.9968594 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 93 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 1162.149 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.40909 0.31111 1326 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141872 -6.5141781 -6.5141656 -6.5141624 -6.5119869 -6.5119844 -6.5116628 -6.5116552 -6.5045667 -6.5045493 -6.5045112 -6.5044983 -5.7618857 -5.7618848 -3.3045498 -3.3045479 -3.2771607 -3.2771601 -3.2564637 -3.2564622 -1.5120523 -1.5120059 -1.5108214 -1.5106034 -1.5071095 -1.5069224 -1.5043073 -1.5041182 -1.5040338 -1.5040006 -1.5035656 -1.5033540 -1.5020820 -1.5018598 -1.5007088 -1.5006690 -1.4988625 -1.4985525 -1.4968959 -1.4966660 -0.1755568 -0.1379171 -0.0051127 0.0099772 0.2844509 0.3037809 0.3455584 0.3540268 0.4181574 0.4266960 0.4504972 0.4568391 0.4826159 0.4881690 0.4960877 0.5069573 0.5483390 0.5638942 0.6470987 0.6530566 0.6824795 0.6905036 0.7583831 0.8166019 0.8563308 0.8902850 0.9946961 1.0185826 1.0849985 1.1182690 1.1400644 1.1814929 1.2120562 1.2804981 1.3628009 1.4519846 1.4949046 1.5097847 1.5425063 1.5845328 1.6174721 1.6528043 1.6767433 1.7012345 1.7574324 1.7796000 1.8039114 1.8481472 1.9078259 1.9178078 1.9469960 1.9730203 1.9791518 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) : 0.0 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 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5741.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2870.601 Mflops Seclr4(Backtransform (CPU)) : 0.010 1142.507 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.40909 0.33333 1327 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141891 -6.5141825 -6.5141693 -6.5141649 -6.5119844 -6.5119832 -6.5116600 -6.5116535 -6.5045641 -6.5045479 -6.5045077 -6.5044962 -5.7618812 -5.7618804 -3.3046251 -3.3046233 -3.2771535 -3.2771530 -3.2564569 -3.2564555 -1.5117951 -1.5117056 -1.5109291 -1.5107408 -1.5072254 -1.5070353 -1.5043637 -1.5042036 -1.5039560 -1.5037483 -1.5032534 -1.5031517 -1.5020229 -1.5017837 -1.5004352 -1.5003847 -1.4988216 -1.4985342 -1.4968636 -1.4966391 -0.1617633 -0.1251117 0.0043396 0.0181594 0.2746962 0.2944158 0.3405028 0.3503514 0.4167345 0.4229571 0.4506720 0.4568614 0.4772218 0.4846203 0.4916145 0.5025271 0.5482625 0.5640738 0.6480637 0.6528326 0.6760629 0.6843828 0.7623354 0.8155694 0.8579692 0.8792290 0.9870374 1.0122757 1.0677222 1.1013143 1.1325888 1.1721824 1.2116058 1.2591554 1.3434231 1.4314657 1.4927902 1.4995454 1.5418339 1.5921943 1.6126446 1.6558189 1.6856856 1.7083989 1.7638067 1.8232948 1.8373726 1.8559313 1.9092424 1.9192615 1.9566337 1.9626163 1.9742829 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 93 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 1139.250 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.40909 0.35556 1328 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141987 -6.5141899 -6.5141769 -6.5141739 -6.5119843 -6.5119830 -6.5116600 -6.5116529 -6.5045640 -6.5045474 -6.5045053 -6.5044948 -5.7618772 -5.7618765 -3.3046954 -3.3046935 -3.2771467 -3.2771465 -3.2564510 -3.2564497 -1.5116550 -1.5114606 -1.5110583 -1.5108415 -1.5073895 -1.5071911 -1.5045172 -1.5043774 -1.5040746 -1.5038453 -1.5027803 -1.5027128 -1.5019850 -1.5017349 -1.5001780 -1.5001464 -1.4987875 -1.4985192 -1.4968422 -1.4966385 -0.1474116 -0.1120602 0.0132615 0.0255857 0.2597506 0.2798359 0.3407054 0.3502234 0.4120779 0.4200516 0.4516350 0.4554759 0.4730011 0.4818200 0.4889184 0.4995563 0.5480533 0.5636475 0.6492763 0.6526377 0.6720409 0.6822210 0.7663211 0.8098666 0.8558493 0.8743403 0.9804118 1.0087421 1.0515915 1.0831862 1.1281261 1.1623399 1.2158364 1.2402516 1.3276656 1.4082850 1.4755451 1.4983320 1.5424925 1.6011990 1.6148433 1.6591574 1.6948236 1.7154548 1.7660572 1.8349578 1.8647670 1.8873788 1.9106447 1.9142396 1.9453561 1.9556204 1.9866837 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 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6860.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2858.333 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.250 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.40909 0.37778 1329 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142048 -6.5142014 -6.5141869 -6.5141815 -6.5119835 -6.5119833 -6.5116597 -6.5116538 -6.5045648 -6.5045472 -6.5045033 -6.5044930 -5.7618736 -5.7618730 -3.3047583 -3.3047572 -3.2771407 -3.2771407 -3.2564457 -3.2564445 -1.5116316 -1.5113313 -1.5111294 -1.5108280 -1.5075103 -1.5073773 -1.5046834 -1.5045250 -1.5041989 -1.5040177 -1.5023438 -1.5023196 -1.5019297 -1.5017095 -1.4999660 -1.4998844 -1.4987482 -1.4985101 -1.4968186 -1.4966472 -0.1326790 -0.0990906 0.0211151 0.0318387 0.2441811 0.2634192 0.3425694 0.3491271 0.4067161 0.4179047 0.4518174 0.4525262 0.4723629 0.4792585 0.4877618 0.4982671 0.5477198 0.5626250 0.6505283 0.6526622 0.6697662 0.6829608 0.7694114 0.8006390 0.8486161 0.8784373 0.9735466 1.0069729 1.0368252 1.0669526 1.1266299 1.1517760 1.2210407 1.2245217 1.3169736 1.3849077 1.4576975 1.4888645 1.5489486 1.6112490 1.6221332 1.6630165 1.7027689 1.7208995 1.7671069 1.8304455 1.8782106 1.8943460 1.9056232 1.9283533 1.9470432 1.9647991 1.9970711 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)) : 0.150 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= 0.16667 0.40909 0.40000 1330 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142095 -6.5142075 -6.5141931 -6.5141882 -6.5119849 -6.5119821 -6.5116580 -6.5116562 -6.5045662 -6.5045482 -6.5045053 -6.5044906 -5.7618703 -5.7618699 -3.3048125 -3.3048121 -3.2771358 -3.2771355 -3.2564413 -3.2564403 -1.5116647 -1.5114099 -1.5110209 -1.5107385 -1.5076000 -1.5074435 -1.5048106 -1.5046936 -1.5042901 -1.5041675 -1.5020955 -1.5020068 -1.5017970 -1.5016648 -1.4997367 -1.4996958 -1.4987244 -1.4985044 -1.4967942 -1.4966666 -0.1178191 -0.0866987 0.0272316 0.0365767 0.2303811 0.2478758 0.3415910 0.3465874 0.4024096 0.4175576 0.4484940 0.4523192 0.4735683 0.4769735 0.4880557 0.4982247 0.5473098 0.5610867 0.6516793 0.6530570 0.6689072 0.6853126 0.7703627 0.7899546 0.8430582 0.8851209 0.9669162 1.0026678 1.0251165 1.0561802 1.1222790 1.1466132 1.2046093 1.2318660 1.3115078 1.3626223 1.4407480 1.4741458 1.5597977 1.6223331 1.6313024 1.6670104 1.7086771 1.7223969 1.7695454 1.8273170 1.8692377 1.8863722 1.8959197 1.9293172 1.9696695 1.9894721 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 91 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.40909 0.42222 1331 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142147 -6.5142113 -6.5141956 -6.5141926 -6.5119843 -6.5119818 -6.5116574 -6.5116548 -6.5045664 -6.5045464 -6.5045034 -6.5044890 -5.7618677 -5.7618674 -3.3048573 -3.3048569 -3.2771315 -3.2771314 -3.2564374 -3.2564364 -1.5117273 -1.5115115 -1.5108879 -1.5106442 -1.5076229 -1.5075299 -1.5049086 -1.5047661 -1.5043803 -1.5042370 -1.5020132 -1.5018303 -1.5015319 -1.5014922 -1.4995504 -1.4995190 -1.4986821 -1.4984917 -1.4967611 -1.4966726 -0.1032042 -0.0756425 0.0310481 0.0396224 0.2194441 0.2348273 0.3363668 0.3429595 0.4010017 0.4182943 0.4459789 0.4527456 0.4730859 0.4762015 0.4896087 0.4988615 0.5469123 0.5591940 0.6526326 0.6537425 0.6691609 0.6882756 0.7682404 0.7798371 0.8418460 0.8911455 0.9617091 0.9933824 1.0157424 1.0544217 1.1113635 1.1510827 1.1864033 1.2409648 1.3097326 1.3427012 1.4259344 1.4578232 1.5726044 1.6336213 1.6401214 1.6711597 1.7112544 1.7196713 1.7753296 1.8245787 1.8584834 1.8760412 1.8857602 1.9240323 1.9742565 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 92 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 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.40909 0.44444 1332 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142201 -6.5142174 -6.5142011 -6.5141981 -6.5119853 -6.5119792 -6.5116567 -6.5116546 -6.5045663 -6.5045461 -6.5045042 -6.5044858 -5.7618658 -5.7618655 -3.3048925 -3.3048919 -3.2771283 -3.2771281 -3.2564344 -3.2564336 -1.5117520 -1.5116307 -1.5107928 -1.5105688 -1.5076825 -1.5076216 -1.5049713 -1.5048469 -1.5045004 -1.5043159 -1.5019941 -1.5017816 -1.5013054 -1.5012813 -1.4994176 -1.4993717 -1.4986587 -1.4984967 -1.4967207 -1.4966691 -0.0893885 -0.0670282 0.0327153 0.0408625 0.2116562 0.2252229 0.3301510 0.3373805 0.4026473 0.4185435 0.4449297 0.4540466 0.4707480 0.4764709 0.4915955 0.4997924 0.5466341 0.5571956 0.6533579 0.6544821 0.6701849 0.6910911 0.7637712 0.7715670 0.8446714 0.8946936 0.9588103 0.9832105 1.0070798 1.0589318 1.1007230 1.1588959 1.1688002 1.2493443 1.3086048 1.3273651 1.4147592 1.4418842 1.5860343 1.6406626 1.6494883 1.6762053 1.7074290 1.7174710 1.7831887 1.8213206 1.8473030 1.8715214 1.8765980 1.9168228 1.9674508 1.9969217 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) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 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 5692.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4879.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2846.101 Mflops Seclr4(Backtransform (CPU)) : 0.010 1123.782 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.40909 0.46667 1333 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142248 -6.5142172 -6.5142075 -6.5142024 -6.5119854 -6.5119786 -6.5116559 -6.5116546 -6.5045665 -6.5045479 -6.5045028 -6.5044858 -5.7618644 -5.7618643 -3.3049165 -3.3049155 -3.2771262 -3.2771260 -3.2564327 -3.2564315 -1.5117973 -1.5116902 -1.5107234 -1.5105218 -1.5077414 -1.5076476 -1.5050256 -1.5049300 -1.5045306 -1.5043915 -1.5020174 -1.5017856 -1.5011433 -1.5011374 -1.4993153 -1.4992801 -1.4986509 -1.4984902 -1.4967113 -1.4966684 -0.0771968 -0.0622363 0.0333413 0.0403791 0.2067856 0.2193032 0.3252439 0.3315561 0.4059063 0.4175127 0.4448321 0.4563493 0.4680303 0.4765786 0.4931128 0.5007456 0.5465419 0.5554409 0.6538505 0.6550720 0.6714895 0.6931680 0.7597247 0.7651304 0.8494925 0.8951114 0.9584581 0.9748694 1.0009213 1.0627027 1.0964969 1.1505463 1.1687573 1.2553318 1.3049459 1.3196711 1.4088829 1.4277137 1.5988985 1.6396293 1.6609736 1.6822455 1.6993874 1.7161724 1.7906000 1.8184780 1.8376171 1.8672184 1.8745477 1.9091229 1.9613220 1.9908422 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 92 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.40909 0.48889 1334 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142258 -6.5142165 -6.5142087 -6.5142019 -6.5119848 -6.5119779 -6.5116559 -6.5116536 -6.5045661 -6.5045478 -6.5045022 -6.5044851 -5.7618637 -5.7618636 -3.3049283 -3.3049271 -3.2771251 -3.2771249 -3.2564317 -3.2564305 -1.5117995 -1.5116866 -1.5106905 -1.5104940 -1.5077232 -1.5076764 -1.5050416 -1.5049495 -1.5045523 -1.5044193 -1.5020045 -1.5017723 -1.5010613 -1.5010491 -1.4992649 -1.4992346 -1.4986317 -1.4984823 -1.4967014 -1.4966689 -0.0678111 -0.0623879 0.0339415 0.0391093 0.2044684 0.2166209 0.3227579 0.3277610 0.4089990 0.4157386 0.4449571 0.4588714 0.4655331 0.4765885 0.4938476 0.5013703 0.5465742 0.5543710 0.6541000 0.6553949 0.6724187 0.6942091 0.7583468 0.7606467 0.8533406 0.8939484 0.9598740 0.9692921 0.9981404 1.0626567 1.0993368 1.1387206 1.1739353 1.2578514 1.3017181 1.3173076 1.4091817 1.4168201 1.6086923 1.6350612 1.6708748 1.6868651 1.6914512 1.7147552 1.7952039 1.8171740 1.8317241 1.8632684 1.8768418 1.9035104 1.9580523 1.9870172 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 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 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5199.919 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2854.858 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.45455 0.00000 1335 MATRIX SIZE 714 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140994 -6.5140929 -6.5140529 -6.5140468 -6.5119888 -6.5119878 -6.5116705 -6.5116685 -6.5045763 -6.5045722 -6.5045288 -6.5045111 -5.7619326 -5.7619319 -3.3037138 -3.3037117 -3.2772395 -3.2772387 -3.2565344 -3.2565315 -1.5161739 -1.5161023 -1.5102382 -1.5101891 -1.5085266 -1.5083321 -1.5052200 -1.5050650 -1.5034783 -1.5034014 -1.5025526 -1.5023771 -1.5016357 -1.5015907 -1.5014969 -1.5013931 -1.4990920 -1.4989310 -1.4970746 -1.4968747 -0.2653706 -0.2445778 -0.0801284 -0.0698005 0.2319183 0.2442215 0.3642314 0.3909044 0.4436658 0.4696323 0.4972947 0.4995006 0.5097071 0.5122741 0.5327418 0.5347261 0.5493550 0.5517377 0.7178799 0.7331817 0.8259213 0.8283485 0.8528204 0.8620321 1.0254129 1.0312413 1.0735374 1.0877937 1.1584625 1.1689040 1.3201395 1.3365937 1.4031095 1.4359578 1.4398935 1.4478280 1.4499312 1.4744700 1.5167310 1.5311359 1.5827097 1.5833042 1.5994587 1.6124241 1.6213819 1.6406257 1.7023925 1.7367750 1.7588523 1.7822963 1.7857630 1.8247674 1.8804595 1.9205556 1.9357141 1.9674158 1.9758719 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 713 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 713 128 allocate hpanel 0.7 MB dimensions 713 128 allocate spanelus 0.7 MB dimensions 713 128 allocate slen 0.7 MB dimensions 713 128 allocate x2 0.7 MB dimensions 713 128 allocate legendre 9.1 MB dimensions 713 13 128 allocate al,bl (row) 0.2 MB dimensions 713 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 713 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 713 4 allocate phsc 0.0 MB dimensions 713 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6041.118 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4530.839 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2842.879 Mflops Seclr4(Backtransform (CPU)) : 0.010 1232.795 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.45455 0.02222 1336 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141006 -6.5140948 -6.5140518 -6.5140493 -6.5119882 -6.5119870 -6.5116721 -6.5116695 -6.5045755 -6.5045729 -6.5045293 -6.5045117 -5.7619323 -5.7619315 -3.3037203 -3.3037177 -3.2772389 -3.2772382 -3.2565345 -3.2565308 -1.5161194 -1.5160423 -1.5101759 -1.5101405 -1.5085150 -1.5083882 -1.5052142 -1.5051085 -1.5034608 -1.5033904 -1.5025541 -1.5023452 -1.5016832 -1.5016315 -1.5015239 -1.5014190 -1.4991007 -1.4989562 -1.4970436 -1.4968741 -0.2648516 -0.2440649 -0.0796798 -0.0693596 0.2323758 0.2446840 0.3646449 0.3912672 0.4432861 0.4690315 0.4976035 0.4998917 0.5093324 0.5119309 0.5329779 0.5349212 0.5492901 0.5516464 0.7179808 0.7333025 0.8194354 0.8297063 0.8461324 0.8645232 1.0184321 1.0246011 1.0744550 1.0883786 1.1651577 1.1757734 1.3231465 1.3371161 1.4017973 1.4209029 1.4340581 1.4461195 1.4548625 1.4761642 1.5229214 1.5380226 1.5730192 1.5834403 1.6055179 1.6108645 1.6201695 1.6447119 1.7053797 1.7332405 1.7555590 1.7766565 1.7982651 1.8390253 1.8757763 1.9176857 1.9276333 1.9679396 1.9805561 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 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5990.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2662.411 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.45455 0.04444 1337 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140993 -6.5140957 -6.5140533 -6.5140520 -6.5119875 -6.5119859 -6.5116714 -6.5116698 -6.5045742 -6.5045717 -6.5045263 -6.5045116 -5.7619313 -5.7619306 -3.3037368 -3.3037355 -3.2772372 -3.2772365 -3.2565316 -3.2565293 -1.5160198 -1.5159438 -1.5100451 -1.5100074 -1.5085786 -1.5084201 -1.5052716 -1.5051466 -1.5034358 -1.5033473 -1.5025383 -1.5023439 -1.5017094 -1.5016158 -1.5015026 -1.5014393 -1.4991108 -1.4989294 -1.4970287 -1.4968392 -0.2632949 -0.2425272 -0.0783354 -0.0680394 0.2337441 0.2460679 0.3658789 0.3923506 0.4421790 0.4673464 0.4984042 0.5008388 0.5084144 0.5110579 0.5335775 0.5353908 0.5490905 0.5513757 0.7182513 0.7335710 0.8050227 0.8258385 0.8358663 0.8675933 1.0000033 1.0068997 1.0763515 1.0898256 1.1834913 1.1943500 1.3270537 1.3322274 1.3940802 1.4121637 1.4204109 1.4474257 1.4538976 1.4759013 1.5231507 1.5461471 1.5802932 1.5828734 1.6011762 1.6100762 1.6235662 1.6505337 1.7096295 1.7329088 1.7512441 1.7775560 1.8236255 1.8489607 1.8794187 1.9010503 1.9236487 1.9688277 1.9864797 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5113.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3181.431 Mflops Seclr4(Backtransform (CPU)) : 0.010 1222.442 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.45455 0.06667 1338 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141035 -6.5141012 -6.5140575 -6.5140541 -6.5119859 -6.5119841 -6.5116704 -6.5116680 -6.5045725 -6.5045673 -6.5045250 -6.5045099 -5.7619297 -5.7619290 -3.3037661 -3.3037642 -3.2772344 -3.2772334 -3.2565284 -3.2565267 -1.5158537 -1.5158188 -1.5098376 -1.5097847 -1.5086540 -1.5084859 -1.5053370 -1.5052148 -1.5033785 -1.5032985 -1.5025123 -1.5023245 -1.5017790 -1.5016685 -1.5015307 -1.5014787 -1.4990876 -1.4989130 -1.4970150 -1.4967701 -0.2607030 -0.2399673 -0.0761004 -0.0658455 0.2360118 0.2483595 0.3679139 0.3941250 0.4403967 0.4648400 0.4990988 0.5016112 0.5075110 0.5102380 0.5342599 0.5357773 0.5487416 0.5509556 0.7185569 0.7336524 0.7853486 0.8072238 0.8355968 0.8704187 0.9744421 0.9820312 1.0783568 1.0916759 1.2096076 1.2202373 1.3141692 1.3195708 1.3823476 1.4148181 1.4238621 1.4432525 1.4533024 1.4741910 1.5117337 1.5456465 1.5784353 1.5928873 1.6029351 1.6142142 1.6282812 1.6610499 1.7069443 1.7442100 1.7525329 1.7882703 1.8377380 1.8486238 1.8773089 1.9047292 1.9321051 1.9643514 1.9882013 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5134.649 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2662.411 Mflops Seclr4(Backtransform (CPU)) : 0.010 1238.526 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.45455 0.08889 1339 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141073 -6.5141038 -6.5140624 -6.5140604 -6.5119881 -6.5119820 -6.5116705 -6.5116680 -6.5045707 -6.5045657 -6.5045266 -6.5045113 -5.7619275 -5.7619267 -3.3038060 -3.3038032 -3.2772306 -3.2772298 -3.2565253 -3.2565235 -1.5156407 -1.5155565 -1.5095535 -1.5095166 -1.5087689 -1.5086110 -1.5054145 -1.5053164 -1.5032944 -1.5032138 -1.5025097 -1.5023242 -1.5019109 -1.5017708 -1.5016125 -1.5015346 -1.4991041 -1.4989094 -1.4969945 -1.4967703 -0.2570798 -0.2363894 -0.0729842 -0.0627885 0.2391571 0.2515371 0.3707134 0.3965412 0.4380063 0.4617570 0.4984467 0.5013139 0.5074336 0.5105634 0.5345488 0.5355519 0.5482953 0.5505145 0.7184600 0.7323697 0.7639701 0.7848681 0.8377235 0.8733266 0.9450002 0.9531140 1.0802145 1.0936777 1.2366204 1.2461280 1.2926147 1.3020321 1.3665189 1.4095660 1.4354388 1.4477971 1.4583375 1.4762088 1.5021529 1.5403138 1.5685105 1.5882520 1.6045686 1.6143748 1.6561938 1.6817035 1.7059898 1.7393728 1.7698832 1.7979040 1.8373875 1.8474687 1.8761068 1.9257630 1.9480294 1.9586094 1.9863490 1.9941534 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 98 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 1228.097 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.45455 0.11111 1340 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141138 -6.5141120 -6.5140718 -6.5140688 -6.5119832 -6.5119803 -6.5116669 -6.5116646 -6.5045674 -6.5045624 -6.5045261 -6.5045094 -5.7619246 -5.7619239 -3.3038550 -3.3038544 -3.2772251 -3.2772245 -3.2565207 -3.2565200 -1.5153881 -1.5152967 -1.5092040 -1.5091521 -1.5089241 -1.5087401 -1.5055170 -1.5053873 -1.5031865 -1.5030983 -1.5024915 -1.5023347 -1.5020153 -1.5019208 -1.5017110 -1.5015960 -1.4989863 -1.4988274 -1.4969689 -1.4967682 -0.2524301 -0.2318003 -0.0690007 -0.0588828 0.2431499 0.2555681 0.3742178 0.3995234 0.4350614 0.4582636 0.4959571 0.4993616 0.5086704 0.5122132 0.5332698 0.5345520 0.5478628 0.5503507 0.7161308 0.7259482 0.7463212 0.7652037 0.8405554 0.8761263 0.9139797 0.9225043 1.0817693 1.0956578 1.2373226 1.2489548 1.2969538 1.3041637 1.3435358 1.3891834 1.4396267 1.4616082 1.4698778 1.4850551 1.4953945 1.5376137 1.5642599 1.5785396 1.6043640 1.6160314 1.6837743 1.7063020 1.7082179 1.7307000 1.7814366 1.8022697 1.8365289 1.8492157 1.8872783 1.9365841 1.9586123 1.9648256 1.9901927 1.9994608 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) : 0.1 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 15 711 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 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5134.649 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.190 2522.284 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.45455 0.13333 1341 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141207 -6.5141193 -6.5140831 -6.5140813 -6.5119849 -6.5119828 -6.5116678 -6.5116643 -6.5045674 -6.5045622 -6.5045261 -6.5045113 -5.7619213 -5.7619207 -3.3039143 -3.3039135 -3.2772199 -3.2772192 -3.2565161 -3.2565154 -1.5150743 -1.5149914 -1.5091258 -1.5089563 -1.5087982 -1.5087342 -1.5056608 -1.5055449 -1.5031121 -1.5030560 -1.5025341 -1.5024354 -1.5021526 -1.5020450 -1.5017970 -1.5016744 -1.4989747 -1.4988226 -1.4969623 -1.4967970 -0.2467628 -0.2262089 -0.0641696 -0.0541508 0.2479450 0.2604004 0.3783290 0.4029144 0.4315741 0.4544336 0.4922015 0.4959609 0.5106152 0.5143161 0.5294728 0.5324496 0.5476075 0.5507180 0.7048822 0.7141269 0.7360231 0.7554273 0.8435610 0.8748211 0.8846331 0.8942470 1.0826719 1.0973054 1.2118343 1.2260069 1.3145558 1.3261795 1.3305212 1.3627717 1.4426044 1.4667304 1.4773222 1.4854636 1.5006798 1.5386361 1.5727269 1.5802334 1.6075403 1.6170429 1.6893078 1.7022541 1.7275694 1.7407091 1.7837957 1.8064084 1.8401889 1.8586779 1.8961107 1.9503945 1.9649186 1.9741876 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 96 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 1203.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.45455 0.15556 1342 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141261 -6.5141232 -6.5140918 -6.5140866 -6.5119848 -6.5119820 -6.5116671 -6.5116600 -6.5045667 -6.5045595 -6.5045222 -6.5045113 -5.7619175 -5.7619169 -3.3039805 -3.3039802 -3.2772134 -3.2772128 -3.2565099 -3.2565097 -1.5146992 -1.5145715 -1.5092953 -1.5091271 -1.5082828 -1.5082067 -1.5057913 -1.5056993 -1.5030810 -1.5029889 -1.5025000 -1.5024711 -1.5022420 -1.5021581 -1.5017925 -1.5016893 -1.4989425 -1.4988025 -1.4969264 -1.4968328 -0.2400876 -0.2196274 -0.0585166 -0.0486214 0.2534799 0.2659674 0.3828752 0.4064080 0.4275757 0.4502789 0.4873675 0.4912399 0.5122920 0.5162393 0.5237445 0.5284722 0.5476962 0.5515400 0.6880995 0.6986954 0.7326388 0.7536246 0.8424046 0.8528624 0.8600676 0.8883065 1.0822042 1.0979384 1.1838810 1.1997030 1.2862973 1.3293562 1.3436325 1.3624651 1.4484036 1.4700768 1.4756955 1.4872072 1.5041891 1.5418657 1.5884095 1.5967651 1.6144305 1.6190801 1.6824219 1.6966275 1.7325407 1.7551565 1.7858794 1.8146166 1.8506841 1.8722540 1.9074128 1.9646443 1.9826519 1.9887253 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)) : 0.070 5048.475 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2771.712 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.45455 0.17778 1343 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141333 -6.5141314 -6.5141014 -6.5140966 -6.5119856 -6.5119834 -6.5116654 -6.5116607 -6.5045657 -6.5045579 -6.5045223 -6.5045125 -5.7619133 -5.7619128 -3.3040540 -3.3040536 -3.2772065 -3.2772062 -3.2565042 -3.2565036 -1.5142775 -1.5142036 -1.5095080 -1.5093146 -1.5077214 -1.5077135 -1.5059386 -1.5058312 -1.5031521 -1.5030411 -1.5025678 -1.5024971 -1.5022959 -1.5022459 -1.5017808 -1.5016953 -1.4989533 -1.4987868 -1.4968901 -1.4968113 -0.2324186 -0.2120727 -0.0520778 -0.0423344 0.2596652 0.2721681 0.3875000 0.4091513 0.4233403 0.4458258 0.4812372 0.4848562 0.5115795 0.5169868 0.5186521 0.5232545 0.5480542 0.5525759 0.6734918 0.6830185 0.7323511 0.7536409 0.8189752 0.8287995 0.8554042 0.8913886 1.0790310 1.0958984 1.1590943 1.1761343 1.2567853 1.3007250 1.3384680 1.3783735 1.4590509 1.4736038 1.4817503 1.4947937 1.5099919 1.5472830 1.5912861 1.6072218 1.6184058 1.6386317 1.6852158 1.6922923 1.7367786 1.7561891 1.7817624 1.8208933 1.8757800 1.8986947 1.9193181 1.9781569 1.9955949 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 95 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 1190.502 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.45455 0.20000 1344 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141415 -6.5141397 -6.5141127 -6.5141121 -6.5119852 -6.5119849 -6.5116643 -6.5116603 -6.5045647 -6.5045577 -6.5045208 -6.5045119 -5.7619089 -5.7619083 -3.3041329 -3.3041325 -3.2771992 -3.2771988 -3.2564975 -3.2564973 -1.5139041 -1.5138229 -1.5097116 -1.5095540 -1.5072000 -1.5071649 -1.5060934 -1.5059845 -1.5032786 -1.5031588 -1.5027075 -1.5025959 -1.5022863 -1.5022109 -1.5017240 -1.5016325 -1.4989311 -1.4987639 -1.4969105 -1.4968072 -0.2237743 -0.2035659 -0.0449009 -0.0353433 0.2663658 0.2788520 0.3913316 0.4085276 0.4204374 0.4414439 0.4736038 0.4765737 0.5062661 0.5129393 0.5177954 0.5205863 0.5485253 0.5536786 0.6626717 0.6704375 0.7319760 0.7515984 0.7939550 0.8059819 0.8589966 0.8948462 1.0714025 1.0880607 1.1416149 1.1580985 1.2279046 1.2712198 1.3205981 1.3714613 1.4649783 1.4786051 1.4922984 1.5163686 1.5253848 1.5555483 1.5840238 1.6042882 1.6266179 1.6529292 1.6914189 1.7017635 1.7510785 1.7530943 1.7773681 1.8245199 1.9109144 1.9239896 1.9415016 1.9892194 1.9981097 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 94 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= 0.16667 0.45455 0.22222 1345 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141499 -6.5141482 -6.5141230 -6.5141226 -6.5119846 -6.5119835 -6.5116650 -6.5116594 -6.5045643 -6.5045564 -6.5045191 -6.5045103 -5.7619042 -5.7619037 -3.3042152 -3.3042149 -3.2771917 -3.2771909 -3.2564908 -3.2564905 -1.5135182 -1.5134427 -1.5099088 -1.5097556 -1.5067040 -1.5066488 -1.5061611 -1.5060939 -1.5034378 -1.5033184 -1.5028740 -1.5027547 -1.5022241 -1.5021035 -1.5016386 -1.5015136 -1.4989045 -1.4987428 -1.4968803 -1.4968032 -0.2141784 -0.1941358 -0.0370496 -0.0277196 0.2733703 0.2857785 0.3919495 0.4022091 0.4199181 0.4387312 0.4650453 0.4670578 0.5004948 0.5063512 0.5168696 0.5198157 0.5490019 0.5548122 0.6555053 0.6616565 0.7286246 0.7429224 0.7749035 0.7927769 0.8628222 0.8974752 1.0587116 1.0733152 1.1330151 1.1463032 1.2007641 1.2427968 1.2975558 1.3512566 1.4606126 1.4827927 1.4998092 1.5321839 1.5517867 1.5639438 1.5861781 1.6021529 1.6373242 1.6564509 1.6881508 1.7106672 1.7579256 1.7715771 1.7945711 1.8300118 1.9295531 1.9550573 1.9768555 1.9973438 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 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 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2932.465 Mflops Seclr4(Backtransform (CPU)) : 0.010 1146.403 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.45455 0.24444 1346 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141608 -6.5141537 -6.5141333 -6.5141322 -6.5119842 -6.5119829 -6.5116618 -6.5116580 -6.5045629 -6.5045565 -6.5045148 -6.5045070 -5.7618995 -5.7618989 -3.3043000 -3.3042988 -3.2771835 -3.2771828 -3.2564840 -3.2564830 -1.5130968 -1.5130356 -1.5101215 -1.5099828 -1.5065647 -1.5064628 -1.5058398 -1.5057968 -1.5036116 -1.5035079 -1.5030717 -1.5029098 -1.5021561 -1.5020197 -1.5014429 -1.5013415 -1.4988702 -1.4986909 -1.4968671 -1.4967757 -0.2036624 -0.1838199 -0.0286092 -0.0195584 0.2803105 0.2925250 0.3852952 0.3918768 0.4209698 0.4393046 0.4569058 0.4579538 0.4956055 0.5001654 0.5145252 0.5180121 0.5494697 0.5559912 0.6512895 0.6562505 0.7191130 0.7276628 0.7654966 0.7901028 0.8658941 0.8983025 1.0430378 1.0559780 1.1289295 1.1377815 1.1771856 1.2165852 1.2736170 1.3267687 1.4481865 1.4827747 1.5027511 1.5366009 1.5557672 1.5801712 1.5945434 1.6212771 1.6553697 1.6621590 1.6808830 1.7067521 1.7641716 1.7979906 1.8347159 1.8410934 1.9382206 1.9782226 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 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 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3127.963 Mflops Seclr4(Backtransform (CPU)) : 0.010 1146.403 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.45455 0.26667 1347 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141662 -6.5141630 -6.5141466 -6.5141426 -6.5119857 -6.5119824 -6.5116620 -6.5116571 -6.5045629 -6.5045536 -6.5045134 -6.5045053 -5.7618947 -5.7618942 -3.3043849 -3.3043837 -3.2771760 -3.2771750 -3.2564770 -3.2564759 -1.5127046 -1.5126672 -1.5103511 -1.5102082 -1.5067112 -1.5066159 -1.5052645 -1.5052373 -1.5038168 -1.5037005 -1.5032340 -1.5030844 -1.5020625 -1.5019485 -1.5012204 -1.5011494 -1.4988497 -1.4986721 -1.4968576 -1.4967682 -0.1922676 -0.1726697 -0.0196970 -0.0109907 0.2864564 0.2982572 0.3723553 0.3781213 0.4240921 0.4409096 0.4495392 0.4521698 0.4913420 0.4948418 0.5103937 0.5146310 0.5499272 0.5572049 0.6492151 0.6534097 0.7056157 0.7113326 0.7642421 0.7927405 0.8674664 0.8962941 1.0276125 1.0402634 1.1234303 1.1275559 1.1603655 1.1941763 1.2513943 1.3017524 1.4297793 1.4732280 1.5063082 1.5339526 1.5556840 1.5833961 1.6125683 1.6301093 1.6654043 1.6804893 1.6938094 1.7141163 1.7683645 1.8196612 1.8661783 1.8792712 1.9450266 1.9778969 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 93 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)) : 0.160 2944.944 Mflops Seclr4(Backtransform (CPU)) : 0.010 1162.149 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.45455 0.28889 1348 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141736 -6.5141706 -6.5141556 -6.5141547 -6.5119869 -6.5119852 -6.5116619 -6.5116562 -6.5045649 -6.5045542 -6.5045101 -6.5045054 -5.7618900 -5.7618895 -3.3044682 -3.3044676 -3.2771682 -3.2771674 -3.2564702 -3.2564698 -1.5123366 -1.5122966 -1.5105552 -1.5104652 -1.5068748 -1.5067893 -1.5046770 -1.5046387 -1.5040033 -1.5038995 -1.5034172 -1.5032948 -1.5020609 -1.5019446 -1.5009695 -1.5009044 -1.4988286 -1.4986593 -1.4968506 -1.4967592 -0.1800495 -0.1607533 -0.0104701 -0.0021914 0.2901933 0.3012159 0.3582515 0.3633373 0.4270631 0.4373620 0.4471911 0.4508761 0.4872945 0.4901400 0.5047959 0.5098773 0.5503785 0.5583710 0.6485985 0.6522906 0.6928575 0.6972966 0.7668565 0.7972335 0.8669318 0.8907650 1.0148286 1.0281167 1.1090522 1.1170273 1.1501291 1.1774923 1.2332585 1.2782546 1.4080143 1.4553330 1.5100585 1.5262905 1.5594728 1.5880094 1.6147912 1.6351462 1.6620174 1.6895975 1.7339264 1.7501846 1.7740033 1.8292126 1.9016917 1.9219717 1.9496019 1.9725388 1.9974086 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 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 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3127.963 Mflops Seclr4(Backtransform (CPU)) : 0.010 1171.325 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.45455 0.31111 1349 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141813 -6.5141772 -6.5141639 -6.5141618 -6.5119874 -6.5119855 -6.5116605 -6.5116560 -6.5045613 -6.5045534 -6.5045079 -6.5045038 -5.7618854 -5.7618850 -3.3045489 -3.3045482 -3.2771609 -3.2771603 -3.2564633 -3.2564630 -1.5120184 -1.5120036 -1.5107774 -1.5106598 -1.5070284 -1.5069464 -1.5042669 -1.5041282 -1.5040375 -1.5040198 -1.5035075 -1.5033978 -1.5020140 -1.5018895 -1.5007217 -1.5006396 -1.4988000 -1.4986457 -1.4968486 -1.4967056 -0.1670831 -0.1481651 -0.0011456 0.0066038 0.2882387 0.2984466 0.3477814 0.3524213 0.4269966 0.4308571 0.4479923 0.4534151 0.4829623 0.4858119 0.4988668 0.5045805 0.5507812 0.5593622 0.6489024 0.6521293 0.6829344 0.6868198 0.7710738 0.8017418 0.8642786 0.8821069 1.0055466 1.0196932 1.0920852 1.1029506 1.1409357 1.1660942 1.2214999 1.2579976 1.3851129 1.4331612 1.5106734 1.5146997 1.5651489 1.5947384 1.6100629 1.6420533 1.6632421 1.6952707 1.7733189 1.7867844 1.7969936 1.8340712 1.9277862 1.9455176 1.9564592 1.9691881 1.9925277 1.9983221 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 93 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)) : 0.140 3322.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.307 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.45455 0.33333 1350 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141905 -6.5141844 -6.5141697 -6.5141675 -6.5119864 -6.5119844 -6.5116602 -6.5116577 -6.5045613 -6.5045534 -6.5045058 -6.5044996 -5.7618810 -5.7618807 -3.3046249 -3.3046245 -3.2771535 -3.2771534 -3.2564570 -3.2564561 -1.5117931 -1.5117244 -1.5109197 -1.5108124 -1.5072034 -1.5071019 -1.5043464 -1.5042802 -1.5039478 -1.5038139 -1.5032395 -1.5031999 -1.5019608 -1.5018372 -1.5004395 -1.5004161 -1.4987362 -1.4986198 -1.4968336 -1.4967038 -0.1534695 -0.1350363 0.0079803 0.0150814 0.2781404 0.2883277 0.3434589 0.3487988 0.4230955 0.4247192 0.4509193 0.4556868 0.4780769 0.4819952 0.4941277 0.5000012 0.5510860 0.5600527 0.6497143 0.6523279 0.6761397 0.6802474 0.7757054 0.8044237 0.8604398 0.8723296 0.9987506 1.0139606 1.0770810 1.0864810 1.1305614 1.1559387 1.2168555 1.2424818 1.3627199 1.4093767 1.4989366 1.5064359 1.5716022 1.6023125 1.6105297 1.6484135 1.6687947 1.7015737 1.7837088 1.8304399 1.8321461 1.8473103 1.9275073 1.9431150 1.9565412 1.9720096 1.9751194 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) : 0.1 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 15 704 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 93 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)) : 0.150 3101.455 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.45455 0.35556 1351 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141993 -6.5141977 -6.5141797 -6.5141758 -6.5119872 -6.5119846 -6.5116597 -6.5116581 -6.5045610 -6.5045541 -6.5045055 -6.5044981 -5.7618770 -5.7618766 -3.3046956 -3.3046942 -3.2771471 -3.2771466 -3.2564507 -3.2564505 -1.5116318 -1.5115203 -1.5110659 -1.5109449 -1.5073635 -1.5072860 -1.5045289 -1.5044441 -1.5040545 -1.5039565 -1.5027820 -1.5027535 -1.5019600 -1.5017891 -1.5002058 -1.5001721 -1.4987124 -1.4986108 -1.4968188 -1.4966932 -0.1393515 -0.1215548 0.0165016 0.0228409 0.2630572 0.2732367 0.3439323 0.3488540 0.4167835 0.4198539 0.4534686 0.4561035 0.4741086 0.4789127 0.4913442 0.4971451 0.5512570 0.5603569 0.6507424 0.6525411 0.6720000 0.6773242 0.7795836 0.8031944 0.8556773 0.8661282 0.9919246 1.0096045 1.0643367 1.0712923 1.1210943 1.1440952 1.2177431 1.2318665 1.3423328 1.3854955 1.4817703 1.4953535 1.5791660 1.6105753 1.6175665 1.6553272 1.6764318 1.7081333 1.7902661 1.8316142 1.8728839 1.8860224 1.9191030 1.9377630 1.9476522 1.9583589 1.9772439 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 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 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3075.097 Mflops Seclr4(Backtransform (CPU)) : 0.010 1145.769 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.45455 0.37778 1352 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142059 -6.5142010 -6.5141857 -6.5141827 -6.5119862 -6.5119827 -6.5116583 -6.5116578 -6.5045611 -6.5045537 -6.5045036 -6.5044955 -5.7618734 -5.7618731 -3.3047577 -3.3047577 -3.2771409 -3.2771408 -3.2564455 -3.2564450 -1.5115615 -1.5114132 -1.5110789 -1.5109139 -1.5074773 -1.5074026 -1.5046658 -1.5046011 -1.5041554 -1.5040791 -1.5023481 -1.5023299 -1.5019117 -1.5017460 -1.4999669 -1.4999140 -1.4986824 -1.4985867 -1.4967910 -1.4966941 -0.1249309 -0.1079968 0.0238866 0.0294159 0.2472095 0.2568826 0.3451566 0.3483583 0.4108008 0.4162317 0.4541442 0.4542257 0.4728658 0.4766091 0.4904669 0.4961631 0.5512960 0.5602475 0.6517662 0.6527903 0.6700221 0.6771824 0.7811589 0.7973256 0.8504075 0.8674266 0.9835500 1.0043762 1.0519071 1.0609858 1.1147775 1.1320073 1.2216191 1.2241914 1.3255831 1.3626199 1.4638604 1.4802634 1.5882083 1.6207436 1.6272119 1.6632612 1.6846577 1.7142260 1.7958448 1.8277483 1.8844158 1.9022866 1.9151835 1.9410027 1.9537861 1.9588642 1.9797419 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 697 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 697 4 allocate phsc 0.0 MB dimensions 697 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 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 5643.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5643.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3009.857 Mflops Seclr4(Backtransform (CPU)) : 0.010 1129.506 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.45455 0.40000 1353 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142077 -6.5142061 -6.5141887 -6.5141875 -6.5119832 -6.5119821 -6.5116575 -6.5116557 -6.5045608 -6.5045507 -6.5045010 -6.5044933 -5.7618702 -5.7618700 -3.3048120 -3.3048116 -3.2771358 -3.2771355 -3.2564408 -3.2564401 -1.5115927 -1.5114526 -1.5109552 -1.5108116 -1.5075583 -1.5074622 -1.5047758 -1.5046836 -1.5042431 -1.5041738 -1.5020363 -1.5019834 -1.5017789 -1.5016647 -1.4997159 -1.4997011 -1.4986479 -1.4985516 -1.4967200 -1.4966931 -0.1105022 -0.0947744 0.0295031 0.0343501 0.2329710 0.2417381 0.3435394 0.3459077 0.4069084 0.4148129 0.4512240 0.4536987 0.4730816 0.4749746 0.4911996 0.4965315 0.5512495 0.5597511 0.6526897 0.6532023 0.6697305 0.6787508 0.7790255 0.7884898 0.8489359 0.8732215 0.9744350 0.9958234 1.0386878 1.0568241 1.1082955 1.1267947 1.2153985 1.2271987 1.3140532 1.3418505 1.4464240 1.4635030 1.5983077 1.6321480 1.6373602 1.6719775 1.6927254 1.7188091 1.7998810 1.8235340 1.8739077 1.8892811 1.9089656 1.9332700 1.9698744 1.9825604 1.9968340 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 697 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 697 4 allocate phsc 0.0 MB dimensions 697 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 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 5643.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5643.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2821.741 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.45455 0.42222 1354 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142145 -6.5142116 -6.5141952 -6.5141929 -6.5119831 -6.5119823 -6.5116568 -6.5116553 -6.5045619 -6.5045513 -6.5044997 -6.5044917 -5.7618676 -5.7618675 -3.3048572 -3.3048568 -3.2771316 -3.2771313 -3.2564373 -3.2564364 -1.5116738 -1.5115448 -1.5108415 -1.5107137 -1.5075997 -1.5075505 -1.5048904 -1.5048107 -1.5043451 -1.5042757 -1.5019540 -1.5018599 -1.5015424 -1.5014873 -1.4995386 -1.4995248 -1.4986139 -1.4985454 -1.4967114 -1.4966944 -0.0965030 -0.0825178 0.0328197 0.0373185 0.2215547 0.2292618 0.3382482 0.3415447 0.4061504 0.4153565 0.4486713 0.4531354 0.4723767 0.4744516 0.4928751 0.4975487 0.5511913 0.5589570 0.6534255 0.6538069 0.6706338 0.6811687 0.7734574 0.7790687 0.8522943 0.8806626 0.9660213 0.9846360 1.0257740 1.0547846 1.1017345 1.1311388 1.2043526 1.2316110 1.3081191 1.3247853 1.4305422 1.4467829 1.6087995 1.6423883 1.6482122 1.6810876 1.7000079 1.7206505 1.8015842 1.8208398 1.8614574 1.8741469 1.8979172 1.9235823 1.9762859 1.9827139 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 92 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.45455 0.44444 1355 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142197 -6.5142180 -6.5142006 -6.5141983 -6.5119836 -6.5119814 -6.5116566 -6.5116554 -6.5045623 -6.5045525 -6.5044982 -6.5044908 -5.7618657 -5.7618655 -3.3048923 -3.3048919 -3.2771283 -3.2771282 -3.2564344 -3.2564336 -1.5117248 -1.5116272 -1.5107509 -1.5106366 -1.5076704 -1.5076455 -1.5049797 -1.5049061 -1.5044395 -1.5043572 -1.5019499 -1.5018325 -1.5013187 -1.5012793 -1.4994011 -1.4993885 -1.4986005 -1.4985379 -1.4967017 -1.4966870 -0.0835941 -0.0721740 0.0338922 0.0382245 0.2134144 0.2202388 0.3318857 0.3355274 0.4079052 0.4165588 0.4470206 0.4530399 0.4709726 0.4744279 0.4945954 0.4987162 0.5512027 0.5580139 0.6539798 0.6544651 0.6722202 0.6837535 0.7666137 0.7706567 0.8587717 0.8877592 0.9593474 0.9732558 1.0147651 1.0497475 1.1020901 1.1395260 1.1910396 1.2332086 1.3056943 1.3139846 1.4174840 1.4313672 1.6189027 1.6489984 1.6604096 1.6899666 1.7060133 1.7190728 1.8017450 1.8195686 1.8495060 1.8629086 1.8881765 1.9138759 1.9700822 1.9931354 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 92 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)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.45455 0.46667 1356 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142238 -6.5142182 -6.5142045 -6.5142021 -6.5119835 -6.5119782 -6.5116555 -6.5116547 -6.5045627 -6.5045529 -6.5044981 -6.5044867 -5.7618643 -5.7618643 -3.3049161 -3.3049155 -3.2771261 -3.2771260 -3.2564321 -3.2564318 -1.5117412 -1.5116976 -1.5106923 -1.5105696 -1.5077294 -1.5076426 -1.5050213 -1.5049638 -1.5045226 -1.5043878 -1.5019476 -1.5018140 -1.5011522 -1.5011242 -1.4992961 -1.4992620 -1.4986055 -1.4985221 -1.4966895 -1.4966724 -0.0727552 -0.0650458 0.0336652 0.0374369 0.2084074 0.2147500 0.3265949 0.3297691 0.4106582 0.4172152 0.4461994 0.4534399 0.4696675 0.4743690 0.4957711 0.4997180 0.5513107 0.5571317 0.6543739 0.6549901 0.6739114 0.6859000 0.7610851 0.7639733 0.8659361 0.8928588 0.9549827 0.9638684 1.0069716 1.0426350 1.1084975 1.1482790 1.1777152 1.2311939 1.3036463 1.3110928 1.4087491 1.4185092 1.6275741 1.6521461 1.6721607 1.6976514 1.7101126 1.7144831 1.8017837 1.8184217 1.8392755 1.8571198 1.8814232 1.9056803 1.9664733 1.9890811 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) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 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 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5692.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2846.101 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.45455 0.48889 1357 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142259 -6.5142210 -6.5142093 -6.5142042 -6.5119856 -6.5119775 -6.5116551 -6.5116547 -6.5045628 -6.5045535 -6.5044980 -6.5044862 -5.7618637 -5.7618636 -3.3049286 -3.3049277 -3.2771250 -3.2771248 -3.2564310 -3.2564309 -1.5117863 -1.5117514 -1.5106524 -1.5105598 -1.5077475 -1.5076756 -1.5050448 -1.5050155 -1.5045343 -1.5044771 -1.5019483 -1.5018062 -1.5010685 -1.5010319 -1.4992646 -1.4992243 -1.4985942 -1.4984923 -1.4967082 -1.4966674 -0.0653170 -0.0624951 0.0334085 0.0361356 0.2060894 0.2122779 0.3237225 0.3262190 0.4129363 0.4170011 0.4459062 0.4539116 0.4688365 0.4743181 0.4963101 0.5002981 0.5514351 0.5565724 0.6545805 0.6552783 0.6750183 0.6871104 0.7585076 0.7597866 0.8709343 0.8951278 0.9530674 0.9583531 1.0030539 1.0377027 1.1150366 1.1539610 1.1684343 1.2281781 1.3030031 1.3111388 1.4056680 1.4097711 1.6330633 1.6528054 1.6806519 1.7031759 1.7080357 1.7126536 1.8019533 1.8174721 1.8332270 1.8552041 1.8780330 1.9007754 1.9657348 1.9824617 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5113.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3181.431 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.50000 0.00000 1358 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140976 -6.5140976 -6.5140465 -6.5140465 -6.5119848 -6.5119848 -6.5116666 -6.5116666 -6.5045736 -6.5045736 -6.5045144 -6.5045144 -5.7619322 -5.7619322 -3.3037127 -3.3037127 -3.2772384 -3.2772384 -3.2565321 -3.2565321 -1.5160910 -1.5160910 -1.5101469 -1.5101469 -1.5083962 -1.5083962 -1.5051479 -1.5051479 -1.5034223 -1.5034223 -1.5023697 -1.5023697 -1.5016230 -1.5016230 -1.5014566 -1.5014566 -1.4989689 -1.4989689 -1.4969585 -1.4969585 -0.2553572 -0.2553572 -0.0748660 -0.0748660 0.2383211 0.2383211 0.3779238 0.3779238 0.4566570 0.4566570 0.4983198 0.4983198 0.5110377 0.5110377 0.5336503 0.5336503 0.5505055 0.5505055 0.7238480 0.7238480 0.8402803 0.8402803 0.8444412 0.8444412 1.0284321 1.0284321 1.0791085 1.0791085 1.1633372 1.1633372 1.3282251 1.3282251 1.4383290 1.4383290 1.4454106 1.4454106 1.4476478 1.4476478 1.5247105 1.5247105 1.5951234 1.5951234 1.6016434 1.6016434 1.6184767 1.6184767 1.7314703 1.7314703 1.7580157 1.7580157 1.8053321 1.8053321 1.9055396 1.9055396 1.9444970 1.9444970 1.9916465 1.9916465 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) : 0.1 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 15 712 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 98 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)) : 0.150 3208.392 Mflops Seclr4(Backtransform (CPU)) : 0.010 1242.013 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.50000 0.02222 1359 MATRIX SIZE 712 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140954 -6.5140954 -6.5140522 -6.5140522 -6.5119868 -6.5119868 -6.5116681 -6.5116681 -6.5045741 -6.5045741 -6.5045155 -6.5045155 -5.7619319 -5.7619319 -3.3037188 -3.3037188 -3.2772379 -3.2772379 -3.2565317 -3.2565317 -1.5160682 -1.5160682 -1.5101360 -1.5101360 -1.5084816 -1.5084816 -1.5051641 -1.5051641 -1.5034230 -1.5034230 -1.5023881 -1.5023881 -1.5016273 -1.5016273 -1.5014757 -1.5014757 -1.4989826 -1.4989826 -1.4969572 -1.4969572 -0.2548409 -0.2548409 -0.0744214 -0.0744214 0.2387794 0.2387794 0.3783119 0.3783119 0.4561940 0.4561940 0.4986629 0.4986629 0.5106678 0.5106678 0.5338700 0.5338700 0.5504186 0.5504186 0.7239602 0.7239602 0.8323280 0.8323280 0.8477231 0.8477231 1.0216304 1.0216304 1.0798290 1.0798290 1.1701392 1.1701392 1.3302078 1.3302078 1.4257543 1.4257543 1.4403816 1.4403816 1.4561182 1.4561182 1.5325212 1.5325212 1.5878857 1.5878857 1.5964803 1.5964803 1.6298851 1.6298851 1.7302176 1.7302176 1.7532322 1.7532322 1.8195448 1.8195448 1.8974159 1.8974159 1.9441548 1.9441548 1.9966066 1.9966066 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 96 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)) : 0.150 3208.392 Mflops Seclr4(Backtransform (CPU)) : 0.010 1216.666 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.50000 0.04444 1360 MATRIX SIZE 712 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140989 -6.5140989 -6.5140535 -6.5140535 -6.5119854 -6.5119854 -6.5116694 -6.5116694 -6.5045729 -6.5045729 -6.5045174 -6.5045174 -5.7619309 -5.7619309 -3.3037366 -3.3037366 -3.2772362 -3.2772362 -3.2565306 -3.2565306 -1.5159682 -1.5159682 -1.5100059 -1.5100059 -1.5085070 -1.5085070 -1.5052244 -1.5052244 -1.5033935 -1.5033935 -1.5023950 -1.5023950 -1.5017022 -1.5017022 -1.5014935 -1.5014935 -1.4990081 -1.4990081 -1.4969268 -1.4969268 -0.2532931 -0.2532931 -0.0730890 -0.0730890 0.2401503 0.2401503 0.3794715 0.3794715 0.4548514 0.4548514 0.4995214 0.4995214 0.5097355 0.5097355 0.5344189 0.5344189 0.5501542 0.5501542 0.7242565 0.7242565 0.8166920 0.8166920 0.8505948 0.8505948 1.0035778 1.0035778 1.0814570 1.0814570 1.1886490 1.1886490 1.3302843 1.3302843 1.4104642 1.4104642 1.4358514 1.4358514 1.4603858 1.4603858 1.5392794 1.5392794 1.5829674 1.5829674 1.5971960 1.5971960 1.6376311 1.6376311 1.7291825 1.7291825 1.7540284 1.7540284 1.8453446 1.8453446 1.8796820 1.8796820 1.9461663 1.9461663 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 98 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)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.010 1228.097 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.50000 0.06667 1361 MATRIX SIZE 708 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141006 -6.5141006 -6.5140544 -6.5140544 -6.5119822 -6.5119822 -6.5116685 -6.5116685 -6.5045699 -6.5045699 -6.5045161 -6.5045161 -5.7619293 -5.7619293 -3.3037650 -3.3037650 -3.2772334 -3.2772334 -3.2565278 -3.2565278 -1.5158052 -1.5158052 -1.5097879 -1.5097879 -1.5085456 -1.5085456 -1.5052762 -1.5052762 -1.5033282 -1.5033282 -1.5023751 -1.5023751 -1.5017328 -1.5017328 -1.5014926 -1.5014926 -1.4989964 -1.4989964 -1.4968803 -1.4968803 -0.2507158 -0.2507158 -0.0708744 -0.0708744 0.2424219 0.2424219 0.3813789 0.3813789 0.4527651 0.4527651 0.5003097 0.5003097 0.5087957 0.5087957 0.5349973 0.5349973 0.5497186 0.5497186 0.7245377 0.7245377 0.7961785 0.7961785 0.8531660 0.8531660 0.9783601 0.9783601 1.0833612 1.0833612 1.2147379 1.2147379 1.3174829 1.3174829 1.4040227 1.4040227 1.4339512 1.4339512 1.4631012 1.4631012 1.5321501 1.5321501 1.5855692 1.5855692 1.6007363 1.6007363 1.6452158 1.6452158 1.7302119 1.7302119 1.7664469 1.7664469 1.8497245 1.8497245 1.8817891 1.8817891 1.9522148 1.9522148 1.9918370 1.9918370 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5113.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3181.431 Mflops Seclr4(Backtransform (CPU)) : 0.010 1235.045 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.50000 0.08889 1362 MATRIX SIZE 710 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141094 -6.5141094 -6.5140613 -6.5140613 -6.5119821 -6.5119821 -6.5116677 -6.5116677 -6.5045689 -6.5045689 -6.5045150 -6.5045150 -5.7619270 -5.7619270 -3.3038051 -3.3038051 -3.2772296 -3.2772296 -3.2565239 -3.2565239 -1.5156271 -1.5156271 -1.5095092 -1.5095092 -1.5086777 -1.5086777 -1.5053713 -1.5053713 -1.5032510 -1.5032510 -1.5023625 -1.5023625 -1.5018418 -1.5018418 -1.5015910 -1.5015910 -1.4989631 -1.4989631 -1.4968768 -1.4968768 -0.2471133 -0.2471133 -0.0677878 -0.0677878 0.2455717 0.2455717 0.3839855 0.3839855 0.4500792 0.4500792 0.4998580 0.4998580 0.5088784 0.5088784 0.5351103 0.5351103 0.5491657 0.5491657 0.7241801 0.7241801 0.7737479 0.7737479 0.8559470 0.8559470 0.9491601 0.9491601 1.0852916 1.0852916 1.2413352 1.2413352 1.2977652 1.2977652 1.3896023 1.3896023 1.4460144 1.4460144 1.4668565 1.4668565 1.5250765 1.5250765 1.5758098 1.5758098 1.6027690 1.6027690 1.6692659 1.6692659 1.7294727 1.7294727 1.7811420 1.7811420 1.8374041 1.8374041 1.9014534 1.9014534 1.9594336 1.9594336 1.9868652 1.9868652 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5113.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3181.431 Mflops Seclr4(Backtransform (CPU)) : 0.010 1209.840 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.50000 0.11111 1363 MATRIX SIZE 710 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141139 -6.5141139 -6.5140737 -6.5140737 -6.5119826 -6.5119826 -6.5116659 -6.5116659 -6.5045671 -6.5045671 -6.5045161 -6.5045161 -5.7619242 -5.7619242 -3.3038550 -3.3038550 -3.2772248 -3.2772248 -3.2565201 -3.2565201 -1.5153498 -1.5153498 -1.5091913 -1.5091913 -1.5088593 -1.5088593 -1.5054618 -1.5054618 -1.5031523 -1.5031523 -1.5024026 -1.5024026 -1.5019948 -1.5019948 -1.5016729 -1.5016729 -1.4989026 -1.4989026 -1.4968927 -1.4968927 -0.2424917 -0.2424917 -0.0638435 -0.0638435 0.2495672 0.2495672 0.3872121 0.3872121 0.4469097 0.4469097 0.4976239 0.4976239 0.5103485 0.5103485 0.5340673 0.5340673 0.5487353 0.5487353 0.7209032 0.7209032 0.7539023 0.7539023 0.8589571 0.8589571 0.9182458 0.9182458 1.0870862 1.0870862 1.2431797 1.2431797 1.3012086 1.3012086 1.3658698 1.3658698 1.4575158 1.4575158 1.4767630 1.4767630 1.5204601 1.5204601 1.5668003 1.5668003 1.6044833 1.6044833 1.6970691 1.6970691 1.7265571 1.7265571 1.7850552 1.7850552 1.8402965 1.8402965 1.9139656 1.9139656 1.9609806 1.9609806 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4398.698 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3351.389 Mflops Seclr4(Backtransform (CPU)) : 0.010 1196.246 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.50000 0.13333 1364 MATRIX SIZE 706 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141179 -6.5141179 -6.5140793 -6.5140793 -6.5119817 -6.5119817 -6.5116641 -6.5116641 -6.5045631 -6.5045631 -6.5045154 -6.5045154 -5.7619209 -5.7619209 -3.3039133 -3.3039133 -3.2772189 -3.2772189 -3.2565150 -3.2565150 -1.5150038 -1.5150038 -1.5090271 -1.5090271 -1.5087030 -1.5087030 -1.5055852 -1.5055852 -1.5030708 -1.5030708 -1.5024251 -1.5024251 -1.5020860 -1.5020860 -1.5016969 -1.5016969 -1.4988785 -1.4988785 -1.4968365 -1.4968365 -0.2368591 -0.2368591 -0.0590616 -0.0590616 0.2543614 0.2543614 0.3909230 0.3909230 0.4433342 0.4433342 0.4940487 0.4940487 0.5124132 0.5124132 0.5311708 0.5311708 0.5486996 0.5486996 0.7098092 0.7098092 0.7434088 0.7434088 0.8612471 0.8612471 0.8880517 0.8880517 1.0884362 1.0884362 1.2188714 1.2188714 1.3274137 1.3274137 1.3399361 1.3399361 1.4592236 1.4592236 1.4881990 1.4881990 1.5160656 1.5160656 1.5739918 1.5739918 1.6072702 1.6072702 1.7028738 1.7028738 1.7339700 1.7339700 1.7880314 1.7880314 1.8494265 1.8494265 1.9243856 1.9243856 1.9684706 1.9684706 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4473.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3408.676 Mflops Seclr4(Backtransform (CPU)) : 0.010 1209.840 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.50000 0.15556 1365 MATRIX SIZE 710 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141257 -6.5141257 -6.5140902 -6.5140902 -6.5119839 -6.5119839 -6.5116653 -6.5116653 -6.5045633 -6.5045633 -6.5045164 -6.5045164 -5.7619171 -5.7619171 -3.3039805 -3.3039805 -3.2772132 -3.2772132 -3.2565097 -3.2565097 -1.5146379 -1.5146379 -1.5092134 -1.5092134 -1.5082843 -1.5082843 -1.5057592 -1.5057592 -1.5030633 -1.5030633 -1.5024942 -1.5024942 -1.5022042 -1.5022042 -1.5017514 -1.5017514 -1.4988898 -1.4988898 -1.4968462 -1.4968462 -0.2302268 -0.2302268 -0.0534705 -0.0534705 0.2598870 0.2598870 0.3948519 0.3948519 0.4394053 0.4394053 0.4892730 0.4892730 0.5142593 0.5142593 0.5262679 0.5262679 0.5490922 0.5490922 0.6933866 0.6933866 0.7411544 0.7411544 0.8505731 0.8505731 0.8719132 0.8719132 1.0886560 1.0886560 1.1915666 1.1915666 1.3071686 1.3071686 1.3548553 1.3548553 1.4597159 1.4597159 1.4921837 1.4921837 1.5173847 1.5173847 1.5903460 1.5903460 1.6144477 1.6144477 1.6915967 1.6915967 1.7437510 1.7437510 1.7958091 1.7958091 1.8617215 1.8617215 1.9365981 1.9365981 1.9871676 1.9871676 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 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 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4398.698 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3351.389 Mflops Seclr4(Backtransform (CPU)) : 0.010 1171.325 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.50000 0.17778 1366 MATRIX SIZE 706 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141316 -6.5141316 -6.5140974 -6.5140974 -6.5119842 -6.5119842 -6.5116631 -6.5116631 -6.5045615 -6.5045615 -6.5045139 -6.5045139 -5.7619130 -5.7619130 -3.3040536 -3.3040536 -3.2772061 -3.2772061 -3.2565032 -3.2565032 -1.5142427 -1.5142427 -1.5094103 -1.5094103 -1.5077006 -1.5077006 -1.5058844 -1.5058844 -1.5030981 -1.5030981 -1.5025167 -1.5025167 -1.5022566 -1.5022566 -1.5017244 -1.5017244 -1.4988226 -1.4988226 -1.4968741 -1.4968741 -0.2226100 -0.2226100 -0.0471075 -0.0471075 0.2660501 0.2660501 0.3984282 0.3984282 0.4352891 0.4352891 0.4830357 0.4830357 0.5143613 0.5143613 0.5209316 0.5209316 0.5497540 0.5497540 0.6781892 0.6781892 0.7412388 0.7412388 0.8239606 0.8239606 0.8738982 0.8738982 1.0863633 1.0863633 1.1670400 1.1670400 1.2774132 1.2774132 1.3598702 1.3598702 1.4697027 1.4697027 1.4952249 1.4952249 1.5251381 1.5251381 1.5948570 1.5948570 1.6295648 1.6295648 1.6875307 1.6875307 1.7468720 1.7468720 1.7978390 1.7978390 1.8882505 1.8882505 1.9480498 1.9480498 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4984.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3101.455 Mflops Seclr4(Backtransform (CPU)) : 0.010 1164.698 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.50000 0.20000 1367 MATRIX SIZE 704 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141393 -6.5141393 -6.5141116 -6.5141116 -6.5119835 -6.5119835 -6.5116591 -6.5116591 -6.5045594 -6.5045594 -6.5045111 -6.5045111 -5.7619085 -5.7619085 -3.3041323 -3.3041323 -3.2771984 -3.2771984 -3.2564964 -3.2564964 -1.5138432 -1.5138432 -1.5096210 -1.5096210 -1.5071748 -1.5071748 -1.5060213 -1.5060213 -1.5032134 -1.5032134 -1.5026160 -1.5026160 -1.5022223 -1.5022223 -1.5016353 -1.5016353 -1.4987936 -1.4987936 -1.4968369 -1.4968369 -0.2140284 -0.2140284 -0.0400233 -0.0400233 0.2727049 0.2727049 0.4002684 0.4002684 0.4316775 0.4316775 0.4750195 0.4750195 0.5094754 0.5094754 0.5192003 0.5192003 0.5505012 0.5505012 0.6665178 0.6665178 0.7404593 0.7404593 0.7995620 0.7995620 0.8775509 0.8775509 1.0793445 1.0793445 1.1485231 1.1485231 1.2481254 1.2481254 1.3460595 1.3460595 1.4808697 1.4808697 1.5048553 1.5048553 1.5407581 1.5407581 1.5895567 1.5895567 1.6376393 1.6376393 1.6969067 1.6969067 1.7518259 1.7518259 1.7982794 1.7982794 1.9238642 1.9238642 1.9595000 1.9595000 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 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 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2932.465 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.50000 0.22222 1368 MATRIX SIZE 706 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141491 -6.5141491 -6.5141227 -6.5141227 -6.5119842 -6.5119842 -6.5116593 -6.5116593 -6.5045599 -6.5045599 -6.5045110 -6.5045110 -5.7619039 -5.7619039 -3.3042151 -3.3042151 -3.2771909 -3.2771909 -3.2564900 -3.2564900 -1.5134624 -1.5134624 -1.5098420 -1.5098420 -1.5066689 -1.5066689 -1.5061223 -1.5061223 -1.5033770 -1.5033770 -1.5028097 -1.5028097 -1.5021710 -1.5021710 -1.5015197 -1.5015197 -1.4987857 -1.4987857 -1.4968293 -1.4968293 -0.2045084 -0.2045084 -0.0322855 -0.0322855 0.2796232 0.2796232 0.3976665 0.3976665 0.4303386 0.4303386 0.4656120 0.4656120 0.5030810 0.5030810 0.5184248 0.5184248 0.5512737 0.5512737 0.6585959 0.6585959 0.7351793 0.7351793 0.7827404 0.7827404 0.8808000 0.8808000 1.0665761 1.0665761 1.1373487 1.1373487 1.2203380 1.2203380 1.3238312 1.3238312 1.4800488 1.4800488 1.5160323 1.5160323 1.5675232 1.5675232 1.5825752 1.5825752 1.6430464 1.6430464 1.6990495 1.6990495 1.7694897 1.7694897 1.8064434 1.8064434 1.9542772 1.9542772 1.9783967 1.9783967 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 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 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3075.097 Mflops Seclr4(Backtransform (CPU)) : 0.010 1133.449 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.50000 0.24444 1369 MATRIX SIZE 702 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141569 -6.5141569 -6.5141300 -6.5141300 -6.5119825 -6.5119825 -6.5116576 -6.5116576 -6.5045585 -6.5045585 -6.5045074 -6.5045074 -5.7618991 -5.7618991 -3.3042992 -3.3042992 -3.2771827 -3.2771827 -3.2564828 -3.2564828 -1.5130619 -1.5130619 -1.5100332 -1.5100332 -1.5064998 -1.5064998 -1.5057792 -1.5057792 -1.5035514 -1.5035514 -1.5029805 -1.5029805 -1.5020780 -1.5020780 -1.5013324 -1.5013324 -1.4987571 -1.4987571 -1.4968004 -1.4968004 -0.1940838 -0.1940838 -0.0239847 -0.0239847 0.2864076 0.2864076 0.3887635 0.3887635 0.4323990 0.4323990 0.4562218 0.4562218 0.4974823 0.4974823 0.5163831 0.5163831 0.5520812 0.5520812 0.6538295 0.6538295 0.7230483 0.7230483 0.7765231 0.7765231 0.8827496 0.8827496 1.0507009 1.0507009 1.1305850 1.1305850 1.1953401 1.1953401 1.2992955 1.2992955 1.4704676 1.4704676 1.5219336 1.5219336 1.5769119 1.5769119 1.5969608 1.5969608 1.6556085 1.6556085 1.6938846 1.6938846 1.7856945 1.7856945 1.8328967 1.8328967 1.9676787 1.9676787 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)) : 0.130 3578.602 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.917 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.50000 0.26667 1370 MATRIX SIZE 704 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141659 -6.5141659 -6.5141458 -6.5141458 -6.5119826 -6.5119826 -6.5116576 -6.5116576 -6.5045587 -6.5045587 -6.5045065 -6.5045065 -5.7618944 -5.7618944 -3.3043844 -3.3043844 -3.2771749 -3.2771749 -3.2564759 -3.2564759 -1.5126726 -1.5126726 -1.5102661 -1.5102661 -1.5066673 -1.5066673 -1.5052539 -1.5052539 -1.5037679 -1.5037679 -1.5031824 -1.5031824 -1.5020132 -1.5020132 -1.5011422 -1.5011422 -1.4987314 -1.4987314 -1.4968001 -1.4968001 -0.1828002 -0.1828002 -0.0152445 -0.0152445 0.2922743 0.2922743 0.3752450 0.3752450 0.4363001 0.4363001 0.4483135 0.4483135 0.4926837 0.4926837 0.5126395 0.5126395 0.5529341 0.5529341 0.6514009 0.6514009 0.7081153 0.7081153 0.7773482 0.7773482 0.8824832 0.8824832 1.0355296 1.0355296 1.1230931 1.1230931 1.1751547 1.1751547 1.2753392 1.2753392 1.4537907 1.4537907 1.5239335 1.5239335 1.5799808 1.5799808 1.6085137 1.6085137 1.6717221 1.6717221 1.7034922 1.7034922 1.7945177 1.7945177 1.8726684 1.8726684 1.9742879 1.9742879 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) : 0.0 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)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3322.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.50000 0.28889 1371 MATRIX SIZE 704 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141707 -6.5141707 -6.5141543 -6.5141543 -6.5119841 -6.5119841 -6.5116592 -6.5116592 -6.5045572 -6.5045572 -6.5045058 -6.5045058 -5.7618897 -5.7618897 -3.3044677 -3.3044677 -3.2771677 -3.2771677 -3.2564691 -3.2564691 -1.5123243 -1.5123243 -1.5104973 -1.5104973 -1.5068206 -1.5068206 -1.5046440 -1.5046440 -1.5039478 -1.5039478 -1.5033286 -1.5033286 -1.5019337 -1.5019337 -1.5009309 -1.5009309 -1.4987213 -1.4987213 -1.4967976 -1.4967976 -0.1707189 -0.1707189 -0.0062320 -0.0062320 0.2955358 0.2955358 0.3608121 0.3608121 0.4371618 0.4371618 0.4453895 0.4453895 0.4883233 0.4883233 0.5074547 0.5074547 0.5537975 0.5537975 0.6505559 0.6505559 0.6946708 0.6946708 0.7811406 0.7811406 0.8792914 0.8792914 1.0234778 1.0234778 1.1110489 1.1110489 1.1612778 1.1612778 1.2541223 1.2541223 1.4325666 1.4325666 1.5221434 1.5221434 1.5875392 1.5875392 1.6089646 1.6089646 1.6751231 1.6751231 1.7421591 1.7421591 1.8015318 1.8015318 1.9139158 1.9139158 1.9753368 1.9753368 1.9953394 1.9953394 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) : 0.0 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)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6978.273 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3578.602 Mflops Seclr4(Backtransform (CPU)) : 0.010 1164.698 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.50000 0.31111 1372 MATRIX SIZE 704 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141774 -6.5141774 -6.5141611 -6.5141611 -6.5119847 -6.5119847 -6.5116588 -6.5116588 -6.5045574 -6.5045574 -6.5045036 -6.5045036 -5.7618852 -5.7618852 -3.3045482 -3.3045482 -3.2771604 -3.2771604 -3.2564625 -3.2564625 -1.5120143 -1.5120143 -1.5107085 -1.5107085 -1.5069901 -1.5069901 -1.5041791 -1.5041791 -1.5040116 -1.5040116 -1.5034375 -1.5034375 -1.5019019 -1.5019019 -1.5006741 -1.5006741 -1.4986949 -1.4986949 -1.4967976 -1.4967976 -0.1579237 -0.1579237 0.0028270 0.0028270 0.2930469 0.2930469 0.3502001 0.3502001 0.4317481 0.4317481 0.4492149 0.4492149 0.4840142 0.4840142 0.5018029 0.5018029 0.5545948 0.5545948 0.6506662 0.6506662 0.6843677 0.6843677 0.7859223 0.7859223 0.8732451 0.8732451 1.0151388 1.0151388 1.0954782 1.0954782 1.1510089 1.1510089 1.2377515 1.2377515 1.4092438 1.4092438 1.5155550 1.5155550 1.5977474 1.5977474 1.6076748 1.6076748 1.6784581 1.6784581 1.7883244 1.7883244 1.8086206 1.8086206 1.9416790 1.9416790 1.9741493 1.9741493 1.9938797 1.9938797 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 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 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3351.389 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.50000 0.33333 1373 MATRIX SIZE 706 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141905 -6.5141905 -6.5141697 -6.5141697 -6.5119862 -6.5119862 -6.5116598 -6.5116598 -6.5045583 -6.5045583 -6.5045037 -6.5045037 -5.7618808 -5.7618808 -3.3046250 -3.3046250 -3.2771535 -3.2771535 -3.2564565 -3.2564565 -1.5117714 -1.5117714 -1.5108880 -1.5108880 -1.5071715 -1.5071715 -1.5043356 -1.5043356 -1.5039227 -1.5039227 -1.5032198 -1.5032198 -1.5018899 -1.5018899 -1.5004417 -1.5004417 -1.4986765 -1.4986765 -1.4967969 -1.4967969 -0.1445290 -0.1445290 0.0116246 0.0116246 0.2827652 0.2827652 0.3463694 0.3463694 0.4253392 0.4253392 0.4531932 0.4531932 0.4796991 0.4796991 0.4970858 0.4970858 0.5552434 0.5552434 0.6512286 0.6512286 0.6775181 0.6775181 0.7902891 0.7902891 0.8657205 0.8657205 1.0092279 1.0092279 1.0802905 1.0802905 1.1400039 1.1400039 1.2278086 1.2278086 1.3855117 1.3855117 1.5039640 1.5039640 1.6064259 1.6064259 1.6121378 1.6121378 1.6836350 1.6836350 1.8115322 1.8115322 1.8385935 1.8385935 1.9386476 1.9386476 1.9703758 1.9703758 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6978.273 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3322.987 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.50000 0.35556 1374 MATRIX SIZE 704 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141973 -6.5141973 -6.5141777 -6.5141777 -6.5119848 -6.5119848 -6.5116585 -6.5116585 -6.5045586 -6.5045586 -6.5045009 -6.5045009 -5.7618768 -5.7618768 -3.3046949 -3.3046949 -3.2771468 -3.2771468 -3.2564505 -3.2564505 -1.5115676 -1.5115676 -1.5110083 -1.5110083 -1.5073103 -1.5073103 -1.5045053 -1.5045053 -1.5040029 -1.5040029 -1.5027615 -1.5027615 -1.5018518 -1.5018518 -1.5001780 -1.5001780 -1.4986570 -1.4986570 -1.4967753 -1.4967753 -0.1306970 -0.1306970 0.0197555 0.0197555 0.2675835 0.2675835 0.3467149 0.3467149 0.4190334 0.4190334 0.4553043 0.4553043 0.4761833 0.4761833 0.4942861 0.4942861 0.5556833 0.5556833 0.6519082 0.6519082 0.6738135 0.6738135 0.7925344 0.7925344 0.8593577 0.8593577 1.0031828 1.0031828 1.0683961 1.0683961 1.1274483 1.1274483 1.2237657 1.2237657 1.3626476 1.3626476 1.4886877 1.4886877 1.6112925 1.6112925 1.6247176 1.6247176 1.6899131 1.6899131 1.8161231 1.8161231 1.8802795 1.8802795 1.9284870 1.9284870 1.9625464 1.9625464 1.9893505 1.9893505 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6860.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3266.667 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.50000 0.37778 1375 MATRIX SIZE 700 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142050 -6.5142050 -6.5141831 -6.5141831 -6.5119823 -6.5119823 -6.5116574 -6.5116574 -6.5045554 -6.5045554 -6.5044989 -6.5044989 -5.7618732 -5.7618732 -3.3047577 -3.3047577 -3.2771408 -3.2771408 -3.2564448 -3.2564448 -1.5114933 -1.5114933 -1.5110014 -1.5110014 -1.5074303 -1.5074303 -1.5046141 -1.5046141 -1.5041003 -1.5041003 -1.5023434 -1.5023434 -1.5017842 -1.5017842 -1.4999500 -1.4999500 -1.4986235 -1.4986235 -1.4967155 -1.4967155 -0.1166624 -0.1166624 0.0267128 0.0267128 0.2514511 0.2514511 0.3470775 0.3470775 0.4138587 0.4138587 0.4549604 0.4549604 0.4743214 0.4743214 0.4934877 0.4934877 0.5558963 0.5558963 0.6525465 0.6525465 0.6726443 0.6726443 0.7908262 0.7908262 0.8570643 0.8570643 0.9949513 0.9949513 1.0600478 1.0600478 1.1161739 1.1161739 1.2230851 1.2230851 1.3418550 1.3418550 1.4715711 1.4715711 1.6176806 1.6176806 1.6387414 1.6387414 1.6966396 1.6966396 1.8184076 1.8184076 1.8933604 1.8933604 1.9310715 1.9310715 1.9647219 1.9647219 1.9791135 1.9791135 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6801.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3487.881 Mflops Seclr4(Backtransform (CPU)) : 0.010 1144.929 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.50000 0.40000 1376 MATRIX SIZE 698 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142064 -6.5142064 -6.5141882 -6.5141882 -6.5119844 -6.5119844 -6.5116566 -6.5116566 -6.5045570 -6.5045570 -6.5044975 -6.5044975 -5.7618701 -5.7618701 -3.3048117 -3.3048117 -3.2771358 -3.2771358 -3.2564408 -3.2564408 -1.5115347 -1.5115347 -1.5108856 -1.5108856 -1.5074907 -1.5074907 -1.5047428 -1.5047428 -1.5042076 -1.5042076 -1.5020080 -1.5020080 -1.5017488 -1.5017488 -1.4997121 -1.4997121 -1.4986062 -1.4986062 -1.4967141 -1.4967141 -0.1027709 -0.1027709 0.0319386 0.0319386 0.2367549 0.2367549 0.3449380 0.3449380 0.4111007 0.4111007 0.4532212 0.4532212 0.4735470 0.4735470 0.4941798 0.4941798 0.5559040 0.5559040 0.6531616 0.6531616 0.6732588 0.6732588 0.7849729 0.7849729 0.8598627 0.8598627 0.9847361 0.9847361 1.0521147 1.0521147 1.1103817 1.1103817 1.2227322 1.2227322 1.3246538 1.3246538 1.4541475 1.4541475 1.6251317 1.6251317 1.6530944 1.6530944 1.7031677 1.7031677 1.8182311 1.8182311 1.8822815 1.8822815 1.9255411 1.9255411 1.9690329 1.9690329 1.9990413 1.9990413 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)) : 0.010 11238.451 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6743.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3457.985 Mflops Seclr4(Backtransform (CPU)) : 0.010 1114.157 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.50000 0.42222 1377 MATRIX SIZE 696 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142118 -6.5142118 -6.5141929 -6.5141929 -6.5119831 -6.5119831 -6.5116559 -6.5116559 -6.5045568 -6.5045568 -6.5044953 -6.5044953 -5.7618675 -5.7618675 -3.3048568 -3.3048568 -3.2771315 -3.2771315 -3.2564370 -3.2564370 -1.5115887 -1.5115887 -1.5107805 -1.5107805 -1.5075712 -1.5075712 -1.5048388 -1.5048388 -1.5043031 -1.5043031 -1.5018741 -1.5018741 -1.5015372 -1.5015372 -1.4995308 -1.4995308 -1.4985787 -1.4985787 -1.4966998 -1.4966998 -0.0895457 -0.0895457 0.0349852 0.0349852 0.2248274 0.2248274 0.3399640 0.3399640 0.4110803 0.4110803 0.4514268 0.4514268 0.4730093 0.4730093 0.4955829 0.4955829 0.5557711 0.5557711 0.6537679 0.6537679 0.6749419 0.6749419 0.7769123 0.7769123 0.8663044 0.8663044 0.9741172 0.9741172 1.0420251 1.0420251 1.1120183 1.1120183 1.2199503 1.2199503 1.3127909 1.3127909 1.4376192 1.4376192 1.6327893 1.6327893 1.6671920 1.6671920 1.7088461 1.7088461 1.8160136 1.8160136 1.8685578 1.8685578 1.9141314 1.9141314 1.9681228 1.9681228 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)) : 0.130 3517.949 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.50000 0.44444 1378 MATRIX SIZE 700 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142196 -6.5142196 -6.5142005 -6.5142005 -6.5119838 -6.5119838 -6.5116567 -6.5116567 -6.5045585 -6.5045585 -6.5044950 -6.5044950 -5.7618657 -5.7618657 -3.3048924 -3.3048924 -3.2771284 -3.2771284 -3.2564344 -3.2564344 -1.5116773 -1.5116773 -1.5107016 -1.5107016 -1.5076807 -1.5076807 -1.5049528 -1.5049528 -1.5044070 -1.5044070 -1.5018967 -1.5018967 -1.5013197 -1.5013197 -1.4993993 -1.4993993 -1.4985862 -1.4985862 -1.4966976 -1.4966976 -0.0777798 -0.0777798 0.0358146 0.0358146 0.2162883 0.2162883 0.3336665 0.3336665 0.4127441 0.4127441 0.4501442 0.4501442 0.4724741 0.4724741 0.4969849 0.4969849 0.5555775 0.5555775 0.6543223 0.6543223 0.6770777 0.6770777 0.7688720 0.7688720 0.8742445 0.8742445 0.9645151 0.9645151 1.0310872 1.0310872 1.1189782 1.1189782 1.2134021 1.2134021 1.3070475 1.3070475 1.4231501 1.4231501 1.6397648 1.6397648 1.6803017 1.6803017 1.7129129 1.7129129 1.8127091 1.8127091 1.8559346 1.8559346 1.9033643 1.9033643 1.9716179 1.9716179 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 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 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3548.189 Mflops Seclr4(Backtransform (CPU)) : 0.010 1133.449 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.50000 0.46667 1379 MATRIX SIZE 702 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142243 -6.5142243 -6.5142054 -6.5142054 -6.5119840 -6.5119840 -6.5116567 -6.5116567 -6.5045597 -6.5045597 -6.5044949 -6.5044949 -5.7618644 -5.7618644 -3.3049165 -3.3049165 -3.2771263 -3.2771263 -3.2564327 -3.2564327 -1.5117451 -1.5117451 -1.5106460 -1.5106460 -1.5077245 -1.5077245 -1.5050201 -1.5050201 -1.5044998 -1.5044998 -1.5019038 -1.5019038 -1.5011632 -1.5011632 -1.4993066 -1.4993066 -1.4985824 -1.4985824 -1.4966951 -1.4966951 -0.0686231 -0.0686231 0.0351022 0.0351022 0.2110942 0.2110942 0.3280832 0.3280832 0.4146793 0.4146793 0.4494367 0.4494367 0.4720259 0.4720259 0.4979985 0.4979985 0.5554025 0.5554025 0.6547537 0.6547537 0.6790639 0.6790639 0.7625129 0.7625129 0.8816118 0.8816118 0.9570042 0.9570042 1.0219605 1.0219605 1.1277561 1.1277561 1.2046343 1.2046343 1.3058998 1.3058998 1.4120782 1.4120782 1.6451637 1.6451637 1.6913378 1.6913378 1.7148100 1.7148100 1.8097145 1.8097145 1.8460626 1.8460626 1.8953028 1.8953028 1.9787413 1.9787413 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)) : 0.050 6860.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3517.949 Mflops Seclr4(Backtransform (CPU)) : 0.010 1127.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.50000 0.48889 1380 MATRIX SIZE 700 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142211 -6.5142211 -6.5142062 -6.5142062 -6.5119832 -6.5119832 -6.5116546 -6.5116546 -6.5045596 -6.5045596 -6.5044929 -6.5044929 -5.7618637 -5.7618637 -3.3049280 -3.3049280 -3.2771251 -3.2771251 -3.2564315 -3.2564315 -1.5117649 -1.5117649 -1.5106041 -1.5106041 -1.5076769 -1.5076769 -1.5050384 -1.5050384 -1.5044865 -1.5044865 -1.5018918 -1.5018918 -1.5010778 -1.5010778 -1.4992365 -1.4992365 -1.4985736 -1.4985736 -1.4966902 -1.4966902 -0.0634885 -0.0634885 0.0341603 0.0341603 0.2087376 0.2087376 0.3248465 0.3248465 0.4158824 0.4158824 0.4491611 0.4491611 0.4717733 0.4717733 0.4985062 0.4985062 0.5553027 0.5553027 0.6549906 0.6549906 0.6802790 0.6802790 0.7590007 0.7590007 0.8862138 0.8862138 0.9527114 0.9527114 1.0167896 1.0167896 1.1343066 1.1343066 1.1978661 1.1978661 1.3064180 1.3064180 1.4059451 1.4059451 1.6481480 1.6481480 1.6984023 1.6984023 1.7147913 1.7147913 1.8080494 1.8080494 1.8405269 1.8405269 1.8910394 1.8910394 1.9877636 1.9877636 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** NUMBER OF K-POINTS: 115 ===> 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: 61.1823251247406 Maximum CPU time: 59.3200000000000