<><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><> ___ .-' `'. / \ | ; | | ___.--, _.._ |0) ~ (0) | _.---'`__.-( (_. __.--'`_.. '.__.\ '--. \_.-' ,.--'` `""` ( ,.--'` ',__ /./; ;, '.__.'` __ _`) ) .---.__.' / | |\ \__..--"" """--.,_ `---' .'.''-._.-'`_./ /\ '. \ _.-~~~````~~~-._`-.__.' | | .' _.-' | | \ \ '. `~---` \ \/ .' \ \ '. '-._) \/ / \ \ `=.__`~-. jgs / /\ `) ) / / `"".`\ , _.-'.'\ \ / / ( ( / / `--~` ) ) .-'.' '.'. | ( (/` ( (` ) ) '-; ` '-; (-' This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA <><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><> Running octopus Version : superciliosus Revision : 12094 Build time : Fri May 9 10:46:38 CEST 2014 Configuration options : max-dim=3 mpi Optional libraries : arpack feast metis mpi2 newuoa parpack Architecture : x86 C compiler : mpicc (gcc) C compiler flags : -g -O2 Fortran compiler : mpif90 (gfortran) Fortran compiler flags : -g -fbacktrace -fbounds-check -ffree-line-length-none The octopus is swimming in jormungandr (Linux) Calculation started on 2014/05/14 at 18:15:34 ************************** Calculation Mode ************************** Input: [CalculationMode = gs] ********************************************************************** Reading Coordinates from Coordinates block ****************************** Species ******************************* Species "Be_HGH_LOCAL" is a user-defined potential. Potential = exp(-.5*(sqrt(x^2+y^2+z^2)*eith/rlocBe)^2) * (c1Be + c2Be * (sqrt(x^2+y^2+z^2)*eith/rlocBe)^2 + c3Be * (sqrt(x^2+y^2+z^2)*eith/rlocBe)^4 + c4Be * (sqrt(x^2+y^2+z^2)*eith/rlocBe)^6) Species "Be_HGH_CHARGE" is a distribution of charge: rho = 4 * eith^Dimensions * sqrt(2/Pi) / rlocBe^3 / 4 / Pi * exp(-.5*(r*eith/rlocBe)^2) Z = 4.000000 Species "ELECTRICFIELD" is a user-defined potential. Potential = field * x * eith ********************************************************************** ** Warning: ** Some atoms with special representations sit very close to each other. ** If these represent physical atoms, this is probably an error. ** Please review your input files and the output geometry in this case. ***************************** Symmetries ***************************** Symmetries are disabled since non-spherically symmetric species may be present. ********************************************************************** Input: [SpinComponents = unpolarized] ************************** Complex Scaling *************************** ** Warning: ** Complex Scaling is under development. ** It might not work or produce wrong results. Space complex scaling transformation: r -> r * e^(i * theta) Complex scaling angle theta = 0.2000 ********************************************************************** Input: [SmearingFunction = semiconducting] Input: [SymmetrizeDensity = no] ******************************* States ******************************* Total electronic charge = 4.000 Number of states = 14 States block-size = 4 ********************************************************************** Input: [CurvMethod = curv_uniform] Input: [DerivativesStencil = stencil_star] ************************** Parallelization *************************** Octopus will run in *serial* ********************************************************************** Info: Generating weights for finite-difference discretization of x-gradient Info: Generating weights for finite-difference discretization of y-gradient Info: Generating weights for finite-difference discretization of z-gradient Info: Generating weights for finite-difference discretization of Laplacian ******************************** Grid ******************************** Simulation Box: Type = user-defined Octopus will run in 3 dimension(s). Octopus will treat the system as periodic in 0 dimension(s). Main mesh: Spacing [b] = ( 0.200, 0.200, 0.200) volume/point [b^3] = 0.00800 # inner mesh = 267737 # total mesh = 342801 Grid Cutoff [H] = 123.370055 Grid Cutoff [Ry] = 246.740110 ********************************************************************** Info: states-block size = 10.5 MiB Input: [StatesOrthogonalization = gram_schmidt] ****************************** Hartree ******************************* The chosen Poisson solver is 'interpolating scaling function' see P Garcia-Risueño, J Alberdi-Rodriguez et al., J. Comp. Chem 35, 427-444 (2014) ********************************************************************** PoissonSolverISFParallelData T **************************** Theory Level **************************** Input: [TheoryLevel = dft] Exchange-correlation: Exchange-Correlation: Complex-scaled LDA WARNING: under development Input: [SICCorrection = sic_none] ********************************************************************** Input: [FilterPotentials = filter_none] Input: [RelativisticCorrection = non_relativistic] Input: [AbsorbingBoundaries = not_absorbing] ****************** Approximate memory requirements ******************* Mesh global : 6.6 MiB local : 7.8 MiB total : 14.5 MiB States real : 36.6 MiB (par_kpoints + par_states + par_domains) complex : 73.2 MiB (par_kpoints + par_states + par_domains) ********************************************************************** Info: Generating external potential done. ** Warning: ** Restart information will not be written. Info: Octopus initialization completed. Info: Starting calculation mode. Info: Allocating ground state wave-functions Info: Blocks of states Block 1 contains 4 states: 1 - 4 Block 2 contains 4 states: 5 - 8 Block 3 contains 4 states: 9 - 12 Block 4 contains 2 states: 13 - 14 Info: Ground-state allocation done. Input: [MixField = density] (what to mix during SCF cycles) Input: [TypeOfMixing = linear] ** Warning: ** FEAST eigensolver is under development. ** It might not work or produce wrong results. Input: [Preconditioner = pre_filter] *************************** Linear Solver **************************** Linear Solver: Quasi-Minimal Residual, for symmetric matrix ********************************************************************** **************************** Eigensolver ***************************** Input: [Eigensolver = feast] ** Warning: ** You have specified a large number of eigensolver iterations ( 300). ** This is not a good idea as it might slow down convergence, even for ** independent particles, as subspace diagonalization will not be used ** often enough. Input: [SubspaceDiagonalization = none] ********************************************************************** Input: [LCAOStart = lcao_none] Info: Unnormalized total charge = 4.000000 Info: Renormalized total charge = 4.000000 Info: Setting up Hamiltonian. Orthogonalizing wavefunctions. Info: SCF using complex wavefunctions. Info: Starting SCF iteration. *********************************************** *********** FEAST- BEGIN ********************** *********************************************** Routine ZFEAST_G{}{} List of input parameters fpm(1:64)-- if different from default fpm( 1)= 1 fpm( 2)= 4 fpm( 4)= 10 fpm( 5)= 1 fpm( 17)= -1 Search interval [ ( -0.6000000000000000E+01, 0.0000000000000000E+00 ) ; 0.4123105625617661E+01] Size subspace 14 ----------------------------------------------------------------------------------- #Loop | #Eig | |Trace| | Error-Trace | Max-Residual ----------------------------------------------------------------------------------- 0 0 0.0000000000000000E+00 0.1000000000000000E+01 0.0000000000000000E+00 1 0 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 final eig values/vectors ==>FEAST has successfully converged (to desired tolerance) *********************************************** *********** FEAST- END************************* *********************************************** FEAST OUTPUT INFO 0 ************************************************* ************** REPORT *************************** ************************************************* # states found/subspace 0 14 # iterations 1 TRACE ( 0.0000000000000000 , 0.0000000000000000 ) Relative error on the Trace 0.0000000000000000 Eigenvalues/Max(right/left Residuals) Partial norm 1 ( -6.6867008506098910E-005, -2.6217092361769908E-005) 2 ( -1.5202143760672515E-004, -6.5704152368930671E-006) 3 ( -5.8332962700847937E-005, -4.7155268634204357E-005) 4 ( -1.8897842413849141E-004, -9.6675995711354261E-005) 5 ( -9.6123441367316828E-005, -6.3707106709842289E-005) 6 ( -2.0906015107667762E-004, -1.3242512727858153E-004) 7 ( -2.4339067177199471E-004, -1.0663858658011157E-004) 8 ( -3.8663108083724382E-004, -5.6393966253117408E-004) 9 ( -3.7557289469388041E-004, -1.3492515381663574E-004) 10 ( 9.3396246112683139E-008, 4.0271528622259718E-008) 11 ( 1.7028367977791272E-007, -6.1154783840514117E-008) 12 ( 1.0225738736592866E-007, -1.8064193408027811E-007) 13 ( 3.2090481205063495E-007, -6.5441694168925122E-007) 14 ( 6.8178622890683487E-005, -1.3033838412826077E-004) state Re(eps) Im(eps) bnorm^2 score 1 -0.876980 -0.011209 0.0001 3.1417 2 -0.875100 -0.009908 0.0002 3.1417 3 -0.870743 -0.011515 0.0001 3.1417 4 -0.856070 -0.016193 0.0002 3.1418 5 -0.837325 -0.007874 0.0001 3.1417 6 -0.802565 -0.012106 0.0002 3.1418 7 -0.753465 -0.008542 0.0003 3.1419 8 -0.658282 0.026328 0.0007 3.1423 9 -0.498776 -0.025930 0.0004 3.1420 10 -1.994509 -0.000421 0.0000 -4.2476 11 -1.994190 -0.000363 0.0000 3.1416 12 -1.993590 0.000428 0.0000 3.1416 13 -1.979443 -0.001131 0.0000 3.1416 14 -7.565722 1.824831 0.0001 3.1417 Permutation of states 10 11 12 13 1 3 5 14 2 4 6 7 9 8 and again: Score / abs.part.norm 1 3.1416644765160822 1.0170867615653231E-007 T 2 3.1417448169477051 1.8093213972450203E-007 F 3 3.1416676626150921 2.0757668852539568E-007 F 4 3.1418049248586524 7.2886310920992984E-007 F 5 3.1417079718940979 7.1822926412534025E-005 F 6 3.1418401259288586 7.5009025439759538E-005 F 7 3.1418583805246896 1.1531830481599713E-004 F 8 3.1422764016354456 1.4709323232710636E-004 F 9 3.1419917272414568 1.5216335908621570E-004 F 10 -4.2476408256837122 2.1227127204746606E-004 F 11 3.1415928345219331 2.4747234411738172E-004 F 12 3.1415928611664818 2.6572694115092438E-004 F 13 3.1415933824529025 3.9907367284899088E-004 F 14 3.1417397468210595 6.8374815220602228E-004 F *********************** SCF CYCLE ITER # 1 ************************ Re(etot) = -2.04585857E+01 abs_ev = 1.01E+01 rel_ev = 1.27E+00 Im(etot) = 2.53498623E+00 abs_dens = 7.28E+00 rel_dens = 1.82E+00 Matrix vector products: 300 Converged eigenvectors: 0 Eigenvalues [H] #st Spin Eigenvalue Im(Eigenvalue) Occupation Error 1 -- -1.994509 -0.000421 2.000000 (4.8E-03) 2 -- -1.994190 -0.000363 2.000000 (5.1E-03) 3 -- -1.993590 0.000428 0.000000 (8.3E-03) 4 -- -1.979443 -0.001131 0.000000 (1.1E-02) 5 -- -0.876980 -0.011209 0.000000 (1.6E-02) 6 -- -0.870743 -0.011515 0.000000 (1.7E-02) 7 -- -0.837325 -0.007874 0.000000 (2.6E-02) 8 -- -7.565722 1.824831 0.000000 (6.2E-01) 9 -- -0.875100 -0.009908 0.000000 (1.7E-02) 10 -- -0.856070 -0.016193 0.000000 (2.1E-02) 11 -- -0.802565 -0.012106 0.000000 (2.9E-02) 12 -- -0.753465 -0.008542 0.000000 (3.3E-02) 13 -- -0.498776 -0.025930 0.000000 (4.0E-02) 14 -- -0.658282 0.026328 0.000000 (3.9E-02) Elapsed time for SCF step 1: 908.66 ********************************************************************** *********************************************** *********** FEAST- BEGIN ********************** *********************************************** Routine ZFEAST_G{}{} List of input parameters fpm(1:64)-- if different from default fpm( 1)= 1 fpm( 2)= 4 fpm( 4)= 10 fpm( 5)= 1 fpm( 17)= -1 Search interval [ ( -0.6000000000000000E+01, 0.0000000000000000E+00 ) ; 0.4123105625617661E+01] Size subspace 14 ----------------------------------------------------------------------------------- #Loop | #Eig | |Trace| | Error-Trace | Max-Residual ----------------------------------------------------------------------------------- 0 1 -0.3718874981713928E+01 0.1000000000000000E+01 0.3607266907295129E+02 1 1 -0.3704305953625918E+01 0.2621896546699255E-02 0.2901195910948320E+00 2 1 -0.3703546611838456E+01 0.8952960703665788E-04 0.2897899885462614E+00 3 1 -0.3703508390408876E+01 0.3826489772031806E-05 0.2897498710455533E+00 4 1 -0.3703506572094821E+01 0.1873570722580911E-06 0.2897475294433469E+00 5 1 -0.3703506501796512E+01 0.9844855923054202E-08 0.2897474104038598E+00 6 1 -0.3703506500498282E+01 0.5319518091113151E-09 0.2897474052646251E+00 7 1 -0.3703506500591063E+01 0.2892101919113130E-10 0.2897474051545305E+00 8 1 -0.3703506500603527E+01 0.1567874631588333E-11 0.2897474047532775E+00 9 1 -0.3703506500604381E+01 0.8456305492874431E-13 0.2897474039773100E+00 final eig values/vectors ==>FEAST has successfully converged (to desired tolerance) *********************************************** *********** FEAST- END************************* *********************************************** FEAST OUTPUT INFO 0 ************************************************* ************** REPORT *************************** ************************************************* # states found/subspace 1 14 # iterations 9 TRACE ( -3.7035065006043810 ,-0.30648010044875063 ) Relative error on the Trace 8.4563054928744309E-014 Eigenvalues/Max(right/left Residuals) 1 ( -3.7035065006043810 ,-0.30648010044875063 ) 9.4639724235419011E-007 Partial norm 1 ( -7.2848023452368878E-015, -1.5167449779974906E-014) 2 ( 0.11770129345296111 , -2.3644651644673421E-002) 3 ( 0.11819279675905017 , -2.1934012450500247E-002) 4 ( 0.11716174564048942 , -2.3581635033708297E-002) 5 ( 0.11779203007465186 , -1.9623090654238850E-002) 6 ( 0.11870555229064064 , -1.8641703727963293E-002) 7 ( 0.16212881591151704 , -2.9366253061875052E-002) 8 ( 0.16100294634031023 , -2.9814652886159417E-002) 9 ( 0.16277883469771015 , -3.0833177162847895E-002) 10 ( 0.16817503617461263 , -2.6396257582353307E-002) 11 ( 4.3723545856650711E-002, -1.3756470925156889E-003) 12 ( 4.0374766489359171E-002, -4.4408934430200473E-003) 13 ( 4.0673047202892068E-002, -3.2787581485763101E-005) 14 ( 1.3654778682499371E-002, -7.7769083202797245E-003) state Re(eps) Im(eps) bnorm^2 score 1 -3.703507 -0.306480 0.0000 -4.4487 2 0.218772 -0.080331 0.1201 3.2611 3 0.217574 -0.080950 0.1202 3.2612 4 0.220200 -0.078327 0.1195 3.2605 5 0.220536 -0.076534 0.1194 3.2604 6 0.224044 -0.074822 0.1202 3.2612 7 0.202420 -0.109696 0.1648 3.3049 8 0.280078 -0.118101 0.1637 3.3039 9 0.289121 -0.124182 0.1657 3.3058 10 0.297500 -0.124817 0.1702 3.3102 11 0.087101 -0.027453 0.0437 3.1853 12 0.087421 -0.025543 0.0406 3.1822 13 0.081910 -0.022285 0.0407 3.1822 14 -0.024935 -0.010297 0.0157 3.1573 Permutation of states 1 14 12 13 11 5 4 2 6 3 8 7 9 10 and again: Score / abs.part.norm 1 -4.4486637459602481 1.6826166468843391E-014 T 2 3.2610735855959070 1.5714110979946502E-002 F 3 3.2612293888465400 4.0618263178557240E-002 F 4 3.2605398606348133 4.0673060418343072E-002 F 5 3.2604451984214373 4.3745181074054139E-002 F 6 3.2611796977248630 0.11941535929658365 F 7 3.3048923372386363 0.11951137248140764 F 8 3.3038926410839911 0.12005275520327729 F 9 3.3057746317202055 0.12016039806236987 F 10 3.3102102020327000 0.12021080695139202 F 11 3.1853099624705270 0.16374022797401680 F 12 3.1821886009315987 0.16476689524223204 F 13 3.1822433077918180 0.16567327436705057 F 14 3.1573054713156670 0.17023397195238738 F *********************** SCF CYCLE ITER # 2 ************************ Re(etot) = -1.46763830E+01 abs_ev = 5.21E-01 rel_ev = 6.98E-02 Im(etot) = -1.46763141E-01 abs_dens = 5.26E+00 rel_dens = 1.32E+00 Matrix vector products: 300 Converged eigenvectors: 1 Eigenvalues [H] #st Spin Eigenvalue Im(Eigenvalue) Occupation Error 1 -- -3.703507 -0.306480 2.000000 (9.5E-07) 2 -- -0.024935 -0.010297 2.000000 (7.7E-04) 3 -- 0.087421 -0.025543 0.000000 (2.2E-03) 4 -- 0.081910 -0.022285 0.000000 (1.1E-03) 5 -- 0.087101 -0.027453 0.000000 (1.2E-03) 6 -- 0.220536 -0.076534 0.000000 (3.8E-03) 7 -- 0.220200 -0.078327 0.000000 (3.7E-03) 8 -- 0.218772 -0.080331 0.000000 (3.1E-03) 9 -- 0.224044 -0.074822 0.000000 (4.4E-03) 10 -- 0.217574 -0.080950 0.000000 (2.9E-03) 11 -- 0.280078 -0.118101 0.000000 (3.0E-03) 12 -- 0.202420 -0.109696 0.000000 (3.1E-03) 13 -- 0.289121 -0.124182 0.000000 (3.1E-03) 14 -- 0.297500 -0.124817 0.000000 (3.7E-03) Elapsed time for SCF step 2: 3486.22 ********************************************************************** *********************************************** *********** FEAST- BEGIN ********************** *********************************************** Routine ZFEAST_G{}{} List of input parameters fpm(1:64)-- if different from default fpm( 1)= 1 fpm( 2)= 4 fpm( 4)= 10 fpm( 5)= 1 fpm( 17)= -1 Search interval [ ( -0.6000000000000000E+01, 0.0000000000000000E+00 ) ; 0.4123105625617661E+01] Size subspace 14 ----------------------------------------------------------------------------------- #Loop | #Eig | |Trace| | Error-Trace | Max-Residual ----------------------------------------------------------------------------------- 0 1 -0.3882248252496534E+01 0.1000000000000000E+01 0.3055458382728096E+02 1 1 -0.3882244453269878E+01 0.2180220557349344E-05 0.2444748776238178E+00 2 1 -0.3882243907299145E+01 0.8178179570268932E-07 0.2444746966229876E+00 3 1 -0.3882243870687399E+01 0.3789277545334500E-08 0.2444746707163247E+00 4 1 -0.3882243868862630E+01 0.1858437238849935E-09 0.2444746630317719E+00 5 1 -0.3882243868796640E+01 0.9187923184614211E-11 0.2444746646147625E+00 6 1 -0.3882243868795388E+01 0.4464795359815960E-12 0.2444746621535353E+00 final eig values/vectors ==>FEAST has successfully converged (to desired tolerance) *********************************************** *********** FEAST- END************************* *********************************************** FEAST OUTPUT INFO 0 ************************************************* ************** REPORT *************************** ************************************************* # states found/subspace 1 14 # iterations 6 TRACE ( -3.8822438687953884 ,-0.14428375181403946 ) Relative error on the Trace 4.4647953598159600E-013 Eigenvalues/Max(right/left Residuals) 1 ( -3.8822438687953884 ,-0.14428375181403946 ) 2.1055090595534661E-006 Partial norm 1 ( -1.2284909432231275E-015, -5.2620353232997206E-015) 2 ( 0.10288717802983746 , -6.1774106251058555E-003) 3 ( 0.10284752114051483 , -6.0100946309846002E-003) 4 ( 0.10177911926027772 , -7.0683502918997077E-003) 5 ( 0.10119826136942150 , -6.2616851706302776E-003) 6 ( 0.10231739168375265 , -5.8315558922116288E-003) 7 ( 0.14652858433910038 , -8.4342534937815704E-003) 8 ( 0.14661361187417371 , -8.1643100850390306E-003) 9 ( 0.14767030296069938 , -7.5940519289414022E-003) 10 ( 0.13737266392576594 , -2.2977532013982140E-002) 11 ( 1.7487444669979358E-002, -8.9273781157196645E-003) 12 ( 1.7645931242595600E-002, -8.9505488344482596E-003) 13 ( 1.8274622915645820E-002, -8.5410266381153142E-003) 14 ( 3.4458492862258988E-003, -6.1733389039218146E-003) state Re(eps) Im(eps) bnorm^2 score 1 -3.882244 -0.144284 0.0000 -4.4603 2 0.127438 -0.068019 0.1031 3.2443 3 0.128121 -0.068016 0.1030 3.2443 4 0.128456 -0.067472 0.1020 3.2433 5 0.126627 -0.066812 0.1014 3.2426 6 0.127822 -0.064840 0.1025 3.2437 7 0.158644 -0.106185 0.1468 3.2873 8 0.161434 -0.104638 0.1468 3.2874 9 0.163229 -0.104663 0.1479 3.2884 10 0.090144 -0.092948 0.1393 3.2800 11 -0.050180 -0.019875 0.0196 3.1612 12 -0.049807 -0.020064 0.0198 3.1614 13 -0.049644 -0.016997 0.0202 3.1618 14 -0.174455 -0.014481 0.0071 3.1487 Permutation of states 1 14 11 12 13 5 4 6 3 2 10 7 8 9 and again: Score / abs.part.norm 1 -4.4602862133337000 5.4035364106513838E-015 T 2 3.2443024102044911 7.0699356804753274E-003 F 3 3.2442534483724668 1.9634378042266067E-002 F 4 3.2432651247764861 1.9786136910884211E-002 F 5 3.2426391336698610 2.0172034571208794E-002 F 6 3.2437195491860158 0.10139179851136797 F 7 3.2873232896845255 0.10202426521787272 F 8 3.2873914516483302 0.10248344102873616 F 9 3.2883943599413130 0.10302297725372742 F 10 3.2799834133039507 0.10307245900324023 F 11 3.1612245091403195 0.13928106752719485 F 12 3.1613762090740947 0.14677112338746412 F 13 3.1617619527547007 0.14684075437682659 F 14 3.1486624714792684 0.14786543883275835 F *********************** SCF CYCLE ITER # 3 ************************ Re(etot) = -1.43804025E+01 abs_ev = 6.57E-01 rel_ev = 8.09E-02 Im(etot) = -4.41520493E-02 abs_dens = 2.00E+00 rel_dens = 4.99E-01 Matrix vector products: 300 Converged eigenvectors: 5 Eigenvalues [H] #st Spin Eigenvalue Im(Eigenvalue) Occupation Error 1 -- -3.882244 -0.144284 2.000000 (2.1E-06) 2 -- -0.174455 -0.014481 2.000000 (8.9E-05) 3 -- -0.050180 -0.019875 0.000000 (1.7E-04) 4 -- -0.049807 -0.020064 0.000000 (2.3E-04) 5 -- -0.049644 -0.016997 0.000000 (1.6E-04) 6 -- 0.126627 -0.066812 0.000000 (8.3E-04) 7 -- 0.128456 -0.067472 0.000000 (5.1E-04) 8 -- 0.127822 -0.064840 0.000000 (1.4E-03) 9 -- 0.128121 -0.068016 0.000000 (7.1E-04) 10 -- 0.127438 -0.068019 0.000000 (4.9E-04) 11 -- 0.090144 -0.092948 0.000000 (1.0E-03) 12 -- 0.158644 -0.106185 0.000000 (9.2E-04) 13 -- 0.161434 -0.104638 0.000000 (1.1E-03) 14 -- 0.163229 -0.104663 0.000000 (2.4E-03) Elapsed time for SCF step 3: 2141.51 ********************************************************************** *********************************************** *********** FEAST- BEGIN ********************** *********************************************** Routine ZFEAST_G{}{} List of input parameters fpm(1:64)-- if different from default fpm( 1)= 1 fpm( 2)= 4 fpm( 4)= 10 fpm( 5)= 1 fpm( 17)= -1 Search interval [ ( -0.6000000000000000E+01, 0.0000000000000000E+00 ) ; 0.4123105625617661E+01] Size subspace 14 ----------------------------------------------------------------------------------- #Loop | #Eig | |Trace| | Error-Trace | Max-Residual ----------------------------------------------------------------------------------- 0 1 -0.3887517761302155E+01 0.1000000000000000E+01 0.3055468571878890E+02 1 1 -0.3887517127727731E+01 0.4118276897986192E-06 0.2444427498170378E+00 2 1 -0.3887517039686317E+01 0.1531674663839705E-07 0.2444427137150753E+00 3 1 -0.3887517033366120E+01 0.7109886260290753E-09 0.2444427106432575E+00 4 1 -0.3887517033008105E+01 0.3536845556781181E-10 0.2444427098448291E+00 5 1 -0.3887517032991976E+01 0.1801748585400038E-11 0.2444427044442878E+00 6 1 -0.3887517032991483E+01 0.9079132552959036E-13 0.2444427062478791E+00 final eig values/vectors ==>FEAST has successfully converged (to desired tolerance) *********************************************** *********** FEAST- END************************* *********************************************** FEAST OUTPUT INFO 0 ************************************************* ************** REPORT *************************** ************************************************* # states found/subspace 1 14 # iterations 6 TRACE ( -3.8875170329914828 , -5.5855673461819487E-002) Relative error on the Trace 9.0791325529590364E-014 Eigenvalues/Max(right/left Residuals) 1 ( -3.8875170329914828 , -5.5855673461819487E-002) 9.8152007282185258E-007 Partial norm 1 ( 5.9465466011762115E-015, -4.3721993981756768E-015) 2 ( 9.3319414297416664E-002, -5.3323754186888695E-003) 3 ( 9.3553793017717032E-002, -5.4390009624100304E-003) 4 ( 9.3192225786747185E-002, -4.9762227432668723E-003) 5 ( 9.2824932590492376E-002, -5.4286198133431983E-003) 6 ( 9.3128530266389661E-002, -5.3965650610972781E-003) 7 ( 0.13803268159336352 , -1.1217193792837815E-002) 8 ( 0.13855691073199078 , -1.1234891396336500E-002) 9 ( 0.13820511183495618 , -1.0884757445314377E-002) 10 ( 0.12861562661866174 , -2.5785580853466702E-002) 11 ( 1.1082280412145195E-002, -7.5528214524246268E-003) 12 ( 1.1085517317312671E-002, -7.5759965974201201E-003) 13 ( 1.1268967400887200E-002, -7.7398429021595556E-003) 14 ( 1.7608125620472875E-003, -4.4959428020732587E-003) state Re(eps) Im(eps) bnorm^2 score 1 -3.887517 -0.055856 0.0000 -4.4606 2 0.124105 -0.060599 0.0935 3.2348 3 0.124253 -0.060499 0.0937 3.2350 4 0.123440 -0.060509 0.0933 3.2346 5 0.123303 -0.060148 0.0930 3.2343 6 0.123037 -0.059919 0.0933 3.2346 7 0.142956 -0.094762 0.1385 3.2792 8 0.143410 -0.095283 0.1390 3.2797 9 0.143918 -0.094038 0.1386 3.2793 10 0.080664 -0.083396 0.1312 3.2720 11 -0.076194 -0.012133 0.0134 3.1550 12 -0.076221 -0.012120 0.0134 3.1550 13 -0.076389 -0.012141 0.0137 3.1553 14 -0.205406 -0.009065 0.0048 3.1464 Permutation of states 1 14 11 12 13 5 6 4 2 3 10 7 9 8 and again: Score / abs.part.norm 1 -4.4606138959867332 7.3808904650704648E-015 T 2 3.2347934919137962 4.8284534333653747E-003 F 3 3.2350315328417740 1.3411265824881061E-002 F 4 3.2346481109276377 1.3427003337921696E-002 F 5 3.2343095948804632 1.3670947093466789E-002 F 6 3.2346082261964830 9.2983536303515996E-002 F 7 3.2792050720415169 9.3284757940600940E-002 F 8 3.2797191182360281 9.3324989900233440E-002 F 9 3.2793477008545424 9.3471639080625585E-002 F 10 3.2720229372337917 9.3711765107007447E-002 F 11 3.1550031154421756 0.13117498080983919 F 12 3.1550188501218219 0.13848771290060702 F 13 3.1552627491024694 0.13863308004208832 F 14 3.1464210695002226 0.13901165525336476 F *********************** SCF CYCLE ITER # 4 ************************ Re(etot) = -1.43526686E+01 abs_ev = 7.24E-02 rel_ev = 8.85E-03 Im(etot) = -3.38749915E-02 abs_dens = 8.20E-01 rel_dens = 2.05E-01 Matrix vector products: 300 Converged eigenvectors: 8 Eigenvalues [H] #st Spin Eigenvalue Im(Eigenvalue) Occupation Error 1 -- -3.887517 -0.055856 2.000000 (9.8E-07) 2 -- -0.205406 -0.009065 2.000000 (2.3E-05) 3 -- -0.076194 -0.012133 0.000000 (8.8E-05) 4 -- -0.076221 -0.012120 0.000000 (1.1E-04) 5 -- -0.076389 -0.012141 0.000000 (7.6E-05) 6 -- 0.123303 -0.060148 0.000000 (4.8E-04) 7 -- 0.123037 -0.059919 0.000000 (5.2E-04) 8 -- 0.123440 -0.060509 0.000000 (3.0E-04) 9 -- 0.124105 -0.060599 0.000000 (4.2E-04) 10 -- 0.124253 -0.060499 0.000000 (3.0E-04) 11 -- 0.080664 -0.083396 0.000000 (3.7E-04) 12 -- 0.142956 -0.094762 0.000000 (5.3E-04) 13 -- 0.143918 -0.094038 0.000000 (1.2E-03) 14 -- 0.143410 -0.095283 0.000000 (6.1E-04) Elapsed time for SCF step 4: 1811.13 ********************************************************************** *********************************************** *********** FEAST- BEGIN ********************** *********************************************** Routine ZFEAST_G{}{} List of input parameters fpm(1:64)-- if different from default fpm( 1)= 1 fpm( 2)= 4 fpm( 4)= 10 fpm( 5)= 1 fpm( 17)= -1 Search interval [ ( -0.6000000000000000E+01, 0.0000000000000000E+00 ) ; 0.4123105625617661E+01] Size subspace 14 ----------------------------------------------------------------------------------- #Loop | #Eig | |Trace| | Error-Trace | Max-Residual ----------------------------------------------------------------------------------- 0 1 -0.3869527748018463E+01 0.1000000000000000E+01 0.3114479014728735E+02 1 1 -0.3869527790023980E+01 0.4663520674091215E-07 0.2491592181372678E+00 2 1 -0.3869527784773423E+01 0.1677628545625746E-08 0.2491592243143401E+00 3 1 -0.3869527784255438E+01 0.7560448299721654E-10 0.2491592228916160E+00 4 1 -0.3869527784220946E+01 0.3658655907988132E-11 0.2491592231638887E+00 5 1 -0.3869527784219128E+01 0.1803519592098159E-12 0.2491592209594433E+00 final eig values/vectors ==>FEAST has successfully converged (to desired tolerance) *********************************************** *********** FEAST- END************************* *********************************************** FEAST OUTPUT INFO 0 ************************************************* ************** REPORT *************************** ************************************************* # states found/subspace 1 14 # iterations 5 TRACE ( -3.8695277842191285 , -2.6569511911697603E-002) Relative error on the Trace 1.8035195920981586E-013 Eigenvalues/Max(right/left Residuals) 1 ( -3.8695277842191285 , -2.6569511911697603E-002) 1.2119191228054927E-006 Partial norm 1 ( 8.9470978180373497E-015, 1.0013274705877709E-015) 2 ( 9.1224065594168097E-002, -6.1010717114913151E-003) 3 ( 9.0490303487575210E-002, -5.3726787608075399E-003) 4 ( 9.0859938179098057E-002, -5.0340044929503740E-003) 5 ( 9.1339157509147992E-002, -5.8128417106031189E-003) 6 ( 9.0960155698441597E-002, -5.8199356046951742E-003) 7 ( 0.13657160459268056 , -1.2221774686796848E-002) 8 ( 0.13650753760889800 , -1.2365720294124336E-002) 9 ( 0.13686219862605850 , -1.2321364535060211E-002) 10 ( 0.12717233928413654 , -2.6314722707443786E-002) 11 ( 9.9869501657026058E-003, -7.0743280108554341E-003) 12 ( 9.9847213502186095E-003, -7.0651832598299926E-003) 13 ( 1.0071236305694503E-002, -7.1400689433731655E-003) 14 ( 1.5615881867570868E-003, -4.1346048731402745E-003) state Re(eps) Im(eps) bnorm^2 score 1 -3.869528 -0.026570 0.0000 -4.4595 2 0.127357 -0.058118 0.0914 3.2328 3 0.127357 -0.058261 0.0906 3.2320 4 0.126966 -0.058250 0.0910 3.2323 5 0.126899 -0.058042 0.0915 3.2329 6 0.126753 -0.057954 0.0911 3.2325 7 0.144510 -0.091179 0.1371 3.2779 8 0.144298 -0.091444 0.1371 3.2778 9 0.144469 -0.091683 0.1374 3.2782 10 0.083449 -0.080516 0.1299 3.2707 11 -0.078244 -0.009065 0.0122 3.1538 12 -0.078233 -0.009071 0.0122 3.1538 13 -0.078274 -0.009105 0.0123 3.1539 14 -0.208080 -0.006067 0.0044 3.1460 Permutation of states 1 14 12 11 13 3 4 6 2 5 10 8 7 9 and again: Score / abs.part.norm 1 -4.4594925718183642 9.0029559628425599E-015 T 2 3.2327670315878554 4.4196736442880706E-003 F 3 3.2319952294989456 1.2231576960330720E-002 F 4 3.2323419932047450 1.2238680092943075E-002 F 5 3.2328623120839568 1.2345460106503161E-002 F 6 3.2324876567242233 9.0649659140783864E-002 F 7 3.2778602730224979 9.0999283333137115E-002 F 8 3.2778103115094073 9.1146155021084335E-002 F 9 3.2781530894704836 9.1427858005959234E-002 F 10 3.2707362252073571 9.1523935794050479E-002 F 11 3.1538307226795630 0.12986634864417032 F 12 3.1538236206101189 0.13706647607069067 F 13 3.1539374865615342 0.13711737657027395 F 14 3.1460122984571646 0.13741571029822075 F *********************** SCF CYCLE ITER # 5 ************************ Re(etot) = -1.43503141E+01 abs_ev = 3.06E-02 rel_ev = 3.76E-03 Im(etot) = -3.25899847E-02 abs_dens = 3.38E-01 rel_dens = 8.45E-02 Matrix vector products: 300 Converged eigenvectors: 14 Eigenvalues [H] #st Spin Eigenvalue Im(Eigenvalue) Occupation Error 1 -- -3.869528 -0.026570 2.000000 (1.2E-06) 2 -- -0.208080 -0.006067 2.000000 (6.6E-06) 3 -- -0.078233 -0.009071 0.000000 (2.0E-05) 4 -- -0.078244 -0.009065 0.000000 (2.8E-05) 5 -- -0.078274 -0.009105 0.000000 (2.4E-05) 6 -- 0.127357 -0.058261 0.000000 (1.9E-04) 7 -- 0.126966 -0.058250 0.000000 (1.6E-04) 8 -- 0.126753 -0.057954 0.000000 (2.3E-04) 9 -- 0.127357 -0.058118 0.000000 (1.6E-04) 10 -- 0.126899 -0.058042 0.000000 (1.8E-04) 11 -- 0.083449 -0.080516 0.000000 (1.3E-04) 12 -- 0.144298 -0.091444 0.000000 (2.7E-04) 13 -- 0.144510 -0.091179 0.000000 (6.0E-04) 14 -- 0.144469 -0.091683 0.000000 (3.2E-04) Elapsed time for SCF step 5: 1532.84 ********************************************************************** *********************************************** *********** FEAST- BEGIN ********************** *********************************************** Routine ZFEAST_G{}{} List of input parameters fpm(1:64)-- if different from default fpm( 1)= 1 fpm( 2)= 4 fpm( 4)= 10 fpm( 5)= 1 fpm( 17)= -1 Search interval [ ( -0.6000000000000000E+01, 0.0000000000000000E+00 ) ; 0.4123105625617661E+01] Size subspace 14 ----------------------------------------------------------------------------------- #Loop | #Eig | |Trace| | Error-Trace | Max-Residual ----------------------------------------------------------------------------------- 0 1 -0.3860325653587688E+01 0.1000000000000000E+01 0.3144518923630163E+02 1 1 -0.3860325666510884E+01 0.4822544446983589E-08 0.2515616417412174E+00 2 1 -0.3860325666297602E+01 0.1712922357991095E-09 0.2515616391416333E+00 3 1 -0.3860325666257874E+01 0.7616940914379414E-11 0.2515616390642378E+00 4 1 -0.3860325666254807E+01 0.3636454640438774E-12 0.2515616391793803E+00 final eig values/vectors ==>FEAST has successfully converged (to desired tolerance) *********************************************** *********** FEAST- END************************* *********************************************** FEAST OUTPUT INFO 0 ************************************************* ************** REPORT *************************** ************************************************* # states found/subspace 1 14 # iterations 4 TRACE ( -3.8603256662548073 , -1.8214442332645096E-002) Relative error on the Trace 3.6364546404387736E-013 Eigenvalues/Max(right/left Residuals) 1 ( -3.8603256662548073 , -1.8214442332645096E-002) 1.6137934187911658E-006 Partial norm 1 ( 1.2658016718682846E-014, 9.4157527431261803E-015) 2 ( 9.0634065043505463E-002, -5.8751698669013306E-003) 3 ( 9.0677160231706147E-002, -6.0032327016669076E-003) 4 ( 9.0311404531391817E-002, -5.4958889109544065E-003) 5 ( 9.0306049407496231E-002, -6.0878954513587961E-003) 6 ( 8.9891598481388862E-002, -5.6567858469717559E-003) 7 ( 0.13628225680408187 , -1.2616009235078517E-002) 8 ( 0.13647044494743099 , -1.2557352269848263E-002) 9 ( 0.13631210747425010 , -1.2546244362279845E-002) 10 ( 9.7184276474243624E-003, -6.9636925177038742E-003) 11 ( 9.7161264144198217E-003, -6.9583038608209353E-003) 12 ( 9.7556228854801842E-003, -6.9932293607530066E-003) 13 ( 0.12689626900954828 , -2.6411845021819147E-002) 14 ( 1.5085222776304362E-003, -4.0484191727953693E-003) state Re(eps) Im(eps) bnorm^2 score 1 -3.860326 -0.018214 0.0000 -4.4589 2 0.129347 -0.057375 0.0908 3.2322 3 0.129290 -0.057339 0.0909 3.2322 4 0.129393 -0.057518 0.0905 3.2318 5 0.129596 -0.057389 0.0905 3.2319 6 0.129616 -0.057510 0.0901 3.2314 7 0.146239 -0.090532 0.1369 3.2776 8 0.146294 -0.090629 0.1370 3.2778 9 0.146288 -0.090431 0.1369 3.2776 10 -0.077354 -0.008255 0.0120 3.1535 11 -0.077350 -0.008259 0.0120 3.1535 12 -0.077366 -0.008274 0.0120 3.1536 13 0.085750 -0.079680 0.1296 3.2705 14 -0.207350 -0.005296 0.0043 3.1459 Permutation of states 1 14 11 10 12 6 4 5 2 3 13 7 9 8 and again: Score / abs.part.norm 1 -4.4589151890671905 1.5775987670194935E-014 T 2 3.2321684327624216 4.3203399473611404E-003 F 3 3.2322193871347666 1.1950778431570979E-002 F 4 3.2318254387582570 1.1955787277270667E-002 F 5 3.2318577201919299 1.2003226015359480E-002 F 6 3.2314196801224493 9.0069410476907932E-002 F 7 3.2776125059487109 9.0478475801453739E-002 F 8 3.2777911559778494 9.0511021597459745E-002 F 9 3.2776353890382497 9.0824288421519295E-002 F 10 3.1535478712591187 9.0875663356901407E-002 F 11 3.1535428631289855 0.12961577313737799 F 12 3.1535953031903099 0.13686495975461838 F 13 3.2704897977517673 0.13688827156359870 F 14 3.1459129666572547 0.13704696071120606 F *********************** SCF CYCLE ITER # 6 ************************ Re(etot) = -1.43501042E+01 abs_ev = 1.99E-02 rel_ev = 2.44E-03 Im(etot) = -3.24944099E-02 abs_dens = 1.40E-01 rel_dens = 3.50E-02 Matrix vector products: 300 Converged eigenvectors: 14 Eigenvalues [H] #st Spin Eigenvalue Im(Eigenvalue) Occupation Error 1 -- -3.860326 -0.018214 2.000000 (1.6E-06) 2 -- -0.207350 -0.005296 2.000000 (3.0E-06) 3 -- -0.077350 -0.008259 0.000000 (8.6E-06) 4 -- -0.077354 -0.008255 0.000000 (1.1E-05) 5 -- -0.077366 -0.008274 0.000000 (1.2E-05) 6 -- 0.129616 -0.057510 0.000000 (9.6E-05) 7 -- 0.129393 -0.057518 0.000000 (8.0E-05) 8 -- 0.129596 -0.057389 0.000000 (9.1E-05) 9 -- 0.129347 -0.057375 0.000000 (8.1E-05) 10 -- 0.129290 -0.057339 0.000000 (1.2E-04) 11 -- 0.085750 -0.079680 0.000000 (5.9E-05) 12 -- 0.146239 -0.090532 0.000000 (1.6E-04) 13 -- 0.146288 -0.090431 0.000000 (3.4E-04) 14 -- 0.146294 -0.090629 0.000000 (1.8E-04) Elapsed time for SCF step 6: 1275.94 ********************************************************************** *********************************************** *********** FEAST- BEGIN ********************** *********************************************** Routine ZFEAST_G{}{} List of input parameters fpm(1:64)-- if different from default fpm( 1)= 1 fpm( 2)= 4 fpm( 4)= 10 fpm( 5)= 1 fpm( 17)= -1 Search interval [ ( -0.6000000000000000E+01, 0.0000000000000000E+00 ) ; 0.4123105625617661E+01] Size subspace 14 ----------------------------------------------------------------------------------- #Loop | #Eig | |Trace| | Error-Trace | Max-Residual ----------------------------------------------------------------------------------- 0 1 -0.3856572492574101E+01 0.1000000000000000E+01 0.3156831245179363E+02 1 1 -0.3856572494512042E+01 0.4895609339735228E-09 0.2525465182877433E+00 2 1 -0.3856572494514139E+01 0.1729796557697917E-10 0.2525465166490313E+00 3 1 -0.3856572494511089E+01 0.7654865289026322E-12 0.2525465203031634E+00 final eig values/vectors ==>FEAST has successfully converged (to desired tolerance) *********************************************** *********** FEAST- END************************* *********************************************** FEAST OUTPUT INFO 0 ************************************************* ************** REPORT *************************** ************************************************* # states found/subspace 1 14 # iterations 3 TRACE ( -3.8565724945110893 , -1.5792336213067110E-002) Relative error on the Trace 7.6548652890263219E-013 Eigenvalues/Max(right/left Residuals) 1 ( -3.8565724945110893 , -1.5792336213067110E-002) 2.2263993316802117E-006 Partial norm 1 ( 2.2543124905593557E-014, 2.2391730750528637E-014) 2 ( 9.0364319458438508E-002, -5.8801776874091655E-003) 3 ( 9.0770946115198203E-002, -6.0213897885258239E-003) 4 ( 9.0026972860524093E-002, -5.9269444962570797E-003) 5 ( 8.9964816715089158E-002, -5.9532475119852919E-003) 6 ( 8.9729168507564350E-002, -5.8289313570263354E-003) 7 ( 0.13628271878264439 , -1.2636578298487111E-002) 8 ( 0.13626764331196375 , -1.2674976864706285E-002) 9 ( 0.13636631281975464 , -1.2629182009985567E-002) 10 ( 9.6365042270134763E-003, -6.9386581668448074E-003) 11 ( 9.6378009024959185E-003, -6.9412585093505804E-003) 12 ( 9.6529416169126841E-003, -6.9552253968991288E-003) 13 ( 0.12684126901973689 , -2.6446410447806983E-002) 14 ( 1.4895482414717849E-003, -4.0249288444711004E-003) state Re(eps) Im(eps) bnorm^2 score 1 -3.856572 -0.015792 0.0000 -4.4587 2 0.130614 -0.057149 0.0906 3.2319 3 0.130572 -0.057116 0.0910 3.2323 4 0.130650 -0.057231 0.0902 3.2316 5 0.130755 -0.057152 0.0902 3.2315 6 0.130778 -0.057231 0.0899 3.2313 7 0.147373 -0.090201 0.1369 3.2776 8 0.147359 -0.090245 0.1369 3.2776 9 0.147375 -0.090285 0.1369 3.2777 10 -0.076590 -0.008032 0.0119 3.1535 11 -0.076592 -0.008030 0.0119 3.1535 12 -0.076598 -0.008039 0.0119 3.1535 13 0.086975 -0.079401 0.1296 3.2704 14 -0.206639 -0.005097 0.0043 3.1459 Permutation of states 1 14 10 11 12 6 5 4 2 3 13 8 7 9 and again: Score / abs.part.norm 1 -4.4586789566857856 3.1773921484660376E-014 T 2 3.2319017720521592 4.2917136631801470E-003 F 3 3.2323133912615218 1.1874644873577093E-002 F 4 3.2315709034930609 1.1877216674363695E-002 F 5 3.2315111011027136 1.1897665408860492E-002 F 6 3.2312697805908086 8.9918296924618196E-002 F 7 3.2776148201616770 9.0161573868907954E-002 F 8 3.2776035707656255 9.0221862724570556E-002 F 9 3.2776958561612912 9.0555434518433148E-002 F 10 3.1534667403738141 9.0970444616004703E-002 F 11 3.1534693118119308 0.12956897835558917 F 12 3.1534897576571992 0.13685585720866103 F 13 3.2704437758699312 0.13686731731820834 F 14 3.1458843409038506 0.13694987225366997 F *********************** SCF CYCLE ITER # 7 ************************ Re(etot) = -1.43500879E+01 abs_ev = 8.93E-03 rel_ev = 1.10E-03 Im(etot) = -3.24919247E-02 abs_dens = 5.80E-02 rel_dens = 1.45E-02 Matrix vector products: 300 Converged eigenvectors: 14 Eigenvalues [H] #st Spin Eigenvalue Im(Eigenvalue) Occupation Error 1 -- -3.856572 -0.015792 2.000000 (2.2E-06) 2 -- -0.206639 -0.005097 2.000000 (2.0E-06) 3 -- -0.076590 -0.008032 0.000000 (5.9E-06) 4 -- -0.076592 -0.008030 0.000000 (6.8E-06) 5 -- -0.076598 -0.008039 0.000000 (8.3E-06) 6 -- 0.130778 -0.057231 0.000000 (5.8E-05) 7 -- 0.130755 -0.057152 0.000000 (6.0E-05) 8 -- 0.130650 -0.057231 0.000000 (4.5E-05) 9 -- 0.130614 -0.057149 0.000000 (5.2E-05) 10 -- 0.130572 -0.057116 0.000000 (6.1E-05) 11 -- 0.086975 -0.079401 0.000000 (3.1E-05) 12 -- 0.147359 -0.090245 0.000000 (1.1E-04) 13 -- 0.147373 -0.090201 0.000000 (2.2E-04) 14 -- 0.147375 -0.090285 0.000000 (1.2E-04) Elapsed time for SCF step 7: 1030.48 ********************************************************************** *********************************************** *********** FEAST- BEGIN ********************** *********************************************** Routine ZFEAST_G{}{} List of input parameters fpm(1:64)-- if different from default fpm( 1)= 1 fpm( 2)= 4 fpm( 4)= 10 fpm( 5)= 1 fpm( 17)= -1 Search interval [ ( -0.6000000000000000E+01, 0.0000000000000000E+00 ) ; 0.4123105625617661E+01] Size subspace 14 ----------------------------------------------------------------------------------- #Loop | #Eig | |Trace| | Error-Trace | Max-Residual ----------------------------------------------------------------------------------- 0 1 -0.3855129194763089E+01 0.1000000000000000E+01 0.3161576982108161E+02 1 1 -0.3855129195003568E+01 0.4947380059459147E-10 0.2529261635136708E+00 2 1 -0.3855129195005451E+01 0.1745257744777286E-11 0.2529261661322385E+00 3 1 -0.3855129195005196E+01 0.7766550110830769E-13 0.2529261609737423E+00 final eig values/vectors ==>FEAST has successfully converged (to desired tolerance) *********************************************** *********** FEAST- END************************* *********************************************** FEAST OUTPUT INFO 0 ************************************************* ************** REPORT *************************** ************************************************* # states found/subspace 1 14 # iterations 3 TRACE ( -3.8551291950051962 , -1.5060661029743953E-002) Relative error on the Trace 7.7665501108307694E-014 Eigenvalues/Max(right/left Residuals) 1 ( -3.8551291950051962 , -1.5060661029743953E-002) 8.9337210979780290E-007 Partial norm 1 ( 1.8240508996812686E-014, -3.9527504887566275E-015) 2 ( 8.9666652723619331E-002, -5.9304939397888425E-003) 3 ( 8.9731329779502211E-002, -5.9254486482933849E-003) 4 ( 8.9702525666340641E-002, -6.0291313819890576E-003) 5 ( 9.0632556114039892E-002, -5.9922372010065908E-003) 6 ( 9.0716549950043163E-002, -6.0456985201540678E-003) 7 ( 0.13627661467578256 , -1.2695225493211507E-002) 8 ( 0.13631886350836639 , -1.2667390826431273E-002) 9 ( 0.13628520080926540 , -1.2674386975112337E-002) 10 ( 9.6106528972372644E-003, -6.9358256621294004E-003) 11 ( 9.6112871310085838E-003, -6.9370257882091918E-003) 12 ( 9.6182173769146558E-003, -6.9434644267778386E-003) 13 ( 0.12682880894384502 , -2.6466484224767741E-002) 14 ( 1.4824950561678131E-003, -4.0177913546850588E-003) state Re(eps) Im(eps) bnorm^2 score 1 -3.855129 -0.015061 0.0000 -4.4586 2 0.131319 -0.057117 0.0899 3.2312 3 0.131300 -0.057074 0.0899 3.2313 4 0.131255 -0.057109 0.0899 3.2313 5 0.131194 -0.057057 0.0908 3.2322 6 0.131164 -0.057030 0.0909 3.2323 7 0.147904 -0.090144 0.1369 3.2776 8 0.147908 -0.090160 0.1369 3.2777 9 0.147907 -0.090125 0.1369 3.2776 10 -0.076173 -0.007959 0.0119 3.1534 11 -0.076174 -0.007958 0.0119 3.1534 12 -0.076177 -0.007961 0.0119 3.1535 13 0.087553 -0.079298 0.1296 3.2704 14 -0.206240 -0.005037 0.0043 3.1459 Permutation of states 1 14 10 11 12 2 4 3 5 6 13 7 9 8 and again: Score / abs.part.norm 1 -4.4585879976972418 1.8663879684812864E-014 T 2 3.2312144886564775 4.2825738710901423E-003 F 3 3.2312781775558479 1.1852017833543272E-002 F 4 3.2312565048483979 1.1853234457352582E-002 F 5 3.2321745247474705 1.1862622128160045E-002 F 6 3.2322611596633744 8.9862558215466029E-002 F 7 3.2776141815223396 8.9904913859820731E-002 F 8 3.2776529437104807 8.9926761788031384E-002 F 9 3.2776206777385251 9.0830430663064218E-002 F 10 3.1534441165178317 9.0917781019090371E-002 F 11 3.1534453329707479 0.12956087976443437 F 12 3.1534547193217364 0.13686666671551259 F 13 3.2704358109858496 0.13687328462785092 F 14 3.1458752012797433 0.13690615522525706 F *********************** SCF CYCLE ITER # 8 ************************ Re(etot) = -1.43500873E+01 abs_ev = 3.68E-03 rel_ev = 4.54E-04 Im(etot) = -3.24928909E-02 abs_dens = 2.41E-02 rel_dens = 6.02E-03 Matrix vector products: 300 Converged eigenvectors: 14 Eigenvalues [H] #st Spin Eigenvalue Im(Eigenvalue) Occupation Error 1 -- -3.855129 -0.015061 2.000000 (8.9E-07) 2 -- -0.206240 -0.005037 2.000000 (9.3E-07) 3 -- -0.076173 -0.007959 0.000000 (3.3E-06) 4 -- -0.076174 -0.007958 0.000000 (3.7E-06) 5 -- -0.076177 -0.007961 0.000000 (4.3E-06) 6 -- 0.131319 -0.057117 0.000000 (3.4E-05) 7 -- 0.131255 -0.057109 0.000000 (2.6E-05) 8 -- 0.131300 -0.057074 0.000000 (3.9E-05) 9 -- 0.131194 -0.057057 0.000000 (2.8E-05) 10 -- 0.131164 -0.057030 0.000000 (3.4E-05) 11 -- 0.087553 -0.079298 0.000000 (1.6E-05) 12 -- 0.147904 -0.090144 0.000000 (7.1E-05) 13 -- 0.147907 -0.090125 0.000000 (1.4E-04) 14 -- 0.147908 -0.090160 0.000000 (7.2E-05) Elapsed time for SCF step 8: 1025.43 ********************************************************************** *********************************************** *********** FEAST- BEGIN ********************** *********************************************** Routine ZFEAST_G{}{} List of input parameters fpm(1:64)-- if different from default fpm( 1)= 1 fpm( 2)= 4 fpm( 4)= 10 fpm( 5)= 1 fpm( 17)= -1 Search interval [ ( -0.6000000000000000E+01, 0.0000000000000000E+00 ) ; 0.4123105625617661E+01] Size subspace 14 ----------------------------------------------------------------------------------- #Loop | #Eig | |Trace| | Error-Trace | Max-Residual ----------------------------------------------------------------------------------- 0 1 -0.3854582907795069E+01 0.1000000000000000E+01 0.3163374559413819E+02 1 1 -0.3854582907822655E+01 0.4898060569992786E-11 0.2530699696086299E+00 2 1 -0.3854582907822989E+01 0.1722260744841277E-12 0.2530699667582249E+00 final eig values/vectors ==>FEAST has successfully converged (to desired tolerance) *********************************************** *********** FEAST- END************************* *********************************************** FEAST OUTPUT INFO 0 ************************************************* ************** REPORT *************************** ************************************************* # states found/subspace 1 14 # iterations 2 TRACE ( -3.8545829078229894 , -1.4828769413835499E-002) Relative error on the Trace 1.7222607448412768E-013 Eigenvalues/Max(right/left Residuals) 1 ( -3.8545829078229894 , -1.4828769413835499E-002) 1.1176979002032872E-006 Partial norm 1 ( 2.3444152988265532E-014, -3.7107625336309539E-015) 2 ( 8.9652745448605825E-002, -5.9719884566143315E-003) 3 ( 8.9651673289195516E-002, -6.0050375304835490E-003) 4 ( 8.9650403710332172E-002, -5.9736640107626434E-003) 5 ( 9.0685904637154008E-002, -6.0486014215194511E-003) 6 ( 9.0689955055915566E-002, -6.0592672858801010E-003) 7 ( 0.13628985077825773 , -1.2698351251498778E-002) 8 ( 0.13631162412058687 , -1.2681894039677188E-002) 9 ( 0.13629503267794349 , -1.2685940957981635E-002) 10 ( 9.6020450246644649E-003, -6.9361909357976165E-003) 11 ( 9.6023340433859551E-003, -6.9367238815676276E-003) 12 ( 9.6048315688976038E-003, -6.9398478448459717E-003) 13 ( 0.12683181771585783 , -2.6473873497358986E-002) 14 ( 1.4797182660282319E-003, -4.0155489131987587E-003) state Re(eps) Im(eps) bnorm^2 score 1 -3.854583 -0.014829 0.0000 -4.4586 2 0.131548 -0.057048 0.0899 3.2312 3 0.131530 -0.057062 0.0899 3.2312 4 0.131559 -0.057068 0.0898 3.2312 5 0.131443 -0.057009 0.0909 3.2322 6 0.131428 -0.056995 0.0909 3.2322 7 0.148152 -0.090105 0.1369 3.2776 8 0.148153 -0.090112 0.1369 3.2776 9 0.148153 -0.090095 0.1369 3.2776 10 -0.075972 -0.007931 0.0118 3.1534 11 -0.075972 -0.007930 0.0118 3.1534 12 -0.075974 -0.007932 0.0118 3.1534 13 0.087813 -0.079256 0.1296 3.2704 14 -0.206046 -0.005015 0.0043 3.1459 Permutation of states 1 14 10 11 12 4 2 3 5 6 13 7 9 8 and again: Score / abs.part.norm 1 -4.4585535531760412 2.3736007834473743E-014 T 2 3.2312034492399753 4.2795092266648205E-003 F 3 3.2312045730671346 1.1845252777105460E-002 F 4 3.2312012418845701 1.1845799141040655E-002 F 5 3.2322310243613619 1.1849653057220928E-002 F 6 3.2322357372778510 8.9849204488070017E-002 F 7 3.2776274028162886 8.9851429663631105E-002 F 8 3.2776471860502157 8.9852562563875540E-002 F 9 3.2776313379389053 9.0887396700617393E-002 F 10 3.1534373524110082 9.0892148550277552E-002 F 11 3.1534378986982903 0.12956533472755263 F 12 3.1534417520735776 0.13688013570151880 F 13 3.2704401923999278 0.13688414455542716 F 14 3.1458721366914837 0.13690028965208861 F *********************** SCF CYCLE ITER # 9 ************************ Re(etot) = -1.43500875E+01 abs_ev = 1.48E-03 rel_ev = 1.82E-04 Im(etot) = -3.24931935E-02 abs_dens = 1.00E-02 rel_dens = 2.50E-03 Matrix vector products: 300 Converged eigenvectors: 14 Eigenvalues [H] #st Spin Eigenvalue Im(Eigenvalue) Occupation Error 1 -- -3.854583 -0.014829 2.000000 (1.1E-06) 2 -- -0.206046 -0.005015 2.000000 (7.8E-07) 3 -- -0.075972 -0.007931 0.000000 (2.4E-06) 4 -- -0.075972 -0.007930 0.000000 (2.6E-06) 5 -- -0.075974 -0.007932 0.000000 (2.9E-06) 6 -- 0.131559 -0.057068 0.000000 (2.3E-05) 7 -- 0.131548 -0.057048 0.000000 (2.7E-05) 8 -- 0.131530 -0.057062 0.000000 (1.8E-05) 9 -- 0.131443 -0.057009 0.000000 (1.5E-05) 10 -- 0.131428 -0.056995 0.000000 (2.3E-05) 11 -- 0.087813 -0.079256 0.000000 (1.0E-05) 12 -- 0.148152 -0.090105 0.000000 (5.0E-05) 13 -- 0.148153 -0.090095 0.000000 (1.0E-04) 14 -- 0.148153 -0.090112 0.000000 (5.0E-05) Elapsed time for SCF step 9: 784.25 ********************************************************************** *********************************************** *********** FEAST- BEGIN ********************** *********************************************** Routine ZFEAST_G{}{} List of input parameters fpm(1:64)-- if different from default fpm( 1)= 1 fpm( 2)= 4 fpm( 4)= 10 fpm( 5)= 1 fpm( 17)= -1 Search interval [ ( -0.6000000000000000E+01, 0.0000000000000000E+00 ) ; 0.4123105625617661E+01] Size subspace 14 ----------------------------------------------------------------------------------- #Loop | #Eig | |Trace| | Error-Trace | Max-Residual ----------------------------------------------------------------------------------- 0 1 -0.3854376691724249E+01 0.1000000000000000E+01 0.3164053199183412E+02 1 1 -0.3854376691727255E+01 0.4877795407292473E-12 0.2531242583385290E+00 final eig values/vectors ==>FEAST has successfully converged (to desired tolerance) *********************************************** *********** FEAST- END************************* *********************************************** FEAST OUTPUT INFO 0 ************************************************* ************** REPORT *************************** ************************************************* # states found/subspace 1 14 # iterations 1 TRACE ( -3.8543766917272548 , -1.4752143150915081E-002) Relative error on the Trace 4.8777954072924728E-013 Eigenvalues/Max(right/left Residuals) 1 ( -3.8543766917272548 , -1.4752143150915081E-002) 1.4612069157062597E-006 Partial norm 1 ( 3.0073194361874867E-014, -5.3991983534700723E-015) 2 ( 8.9638738258801406E-002, -5.9934987805312263E-003) 3 ( 8.9644142532135027E-002, -5.9906707342097174E-003) 4 ( 8.9642887338474017E-002, -6.0055301631062952E-003) 5 ( 9.0685085742896437E-002, -6.0595955451297930E-003) 6 ( 9.0681053201084036E-002, -6.0662385288433943E-003) 7 ( 0.13631105737225602 , -1.2686948896607939E-002) 8 ( 0.13629735759553918 , -1.2697702529848557E-002) 9 ( 0.13630077070681709 , -1.2690015314807623E-002) 10 ( 9.5991561923794311E-003, -6.9366705259325812E-003) 11 ( 9.5992802284807274E-003, -6.9369034993680889E-003) 12 ( 9.5997489941800837E-003, -6.9385778084688956E-003) 13 ( 0.12683480731964428 , -2.6476379126955815E-002) 14 ( 1.4786549286160506E-003, -4.0147977542789358E-003) state Re(eps) Im(eps) bnorm^2 score 1 -3.854377 -0.014752 0.0000 -4.4585 2 0.131658 -0.057037 0.0898 3.2312 3 0.131663 -0.057046 0.0898 3.2312 4 0.131650 -0.057043 0.0898 3.2312 5 0.131551 -0.056988 0.0909 3.2322 6 0.131543 -0.056981 0.0909 3.2322 7 0.148261 -0.090092 0.1369 3.2776 8 0.148262 -0.090089 0.1369 3.2776 9 0.148262 -0.090083 0.1369 3.2776 10 -0.075880 -0.007919 0.0118 3.1534 11 -0.075880 -0.007919 0.0118 3.1534 12 -0.075881 -0.007920 0.0118 3.1534 13 0.087926 -0.079239 0.1296 3.2704 14 -0.205957 -0.005006 0.0043 3.1459 Permutation of states 1 14 10 11 12 2 4 3 6 5 13 8 9 7 and again: Score / abs.part.norm 1 -4.4585405484521372 3.0554023662804481E-014 T 2 3.2311910059456070 4.2784367946346628E-003 F 3 3.2311961679008139 1.1843192035555202E-002 F 4 3.2311959096272367 1.1843429024756566E-002 F 5 3.2322309403098415 1.1844789688105000E-002 F 6 3.2322273892326003 8.9838885925094467E-002 F 7 3.2776470918602998 8.9843829186640994E-002 F 8 3.2776346807183612 8.9844089544985961E-002 F 9 3.2776373168812802 9.0883731545016666E-002 F 10 3.1534352919585098 9.0887311954788469E-002 F 11 3.1534355289144744 0.12956877324218821 F 12 3.1534368893869718 0.13688754997099919 F 13 3.2704435741431386 0.13689023553183910 F 14 3.1458710642790888 0.13690019369689588 F *********************** SCF CYCLE ITER # 10 ************************ Re(etot) = -1.43500875E+01 abs_ev = 5.90E-04 rel_ev = 7.27E-05 Im(etot) = -3.24932586E-02 abs_dens = 4.15E-03 rel_dens = 1.04E-03 Matrix vector products: 300 Converged eigenvectors: 14 Eigenvalues [H] #st Spin Eigenvalue Im(Eigenvalue) Occupation Error 1 -- -3.854377 -0.014752 2.000000 (1.5E-06) 2 -- -0.205957 -0.005006 2.000000 (7.6E-07) 3 -- -0.075880 -0.007919 0.000000 (2.0E-06) 4 -- -0.075880 -0.007919 0.000000 (2.1E-06) 5 -- -0.075881 -0.007920 0.000000 (2.4E-06) 6 -- 0.131658 -0.057037 0.000000 (2.1E-05) 7 -- 0.131650 -0.057043 0.000000 (1.4E-05) 8 -- 0.131663 -0.057046 0.000000 (1.8E-05) 9 -- 0.131543 -0.056981 0.000000 (1.8E-05) 10 -- 0.131551 -0.056988 0.000000 (1.1E-05) 11 -- 0.087926 -0.079239 0.000000 (7.6E-06) 12 -- 0.148262 -0.090089 0.000000 (4.0E-05) 13 -- 0.148262 -0.090083 0.000000 (8.2E-05) 14 -- 0.148261 -0.090092 0.000000 (3.8E-05) Elapsed time for SCF step 10: 542.54 ********************************************************************** *********************************************** *********** FEAST- BEGIN ********************** *********************************************** Routine ZFEAST_G{}{} List of input parameters fpm(1:64)-- if different from default fpm( 1)= 1 fpm( 2)= 4 fpm( 4)= 10 fpm( 5)= 1 fpm( 17)= -1 Search interval [ ( -0.6000000000000000E+01, 0.0000000000000000E+00 ) ; 0.4123105625617661E+01] Size subspace 14 ----------------------------------------------------------------------------------- #Loop | #Eig | |Trace| | Error-Trace | Max-Residual ----------------------------------------------------------------------------------- 0 1 -0.3854298372872958E+01 0.1000000000000000E+01 0.3164310910096260E+02 1 1 -0.3854298372873297E+01 0.5360749192504713E-13 0.2531448741273198E+00 final eig values/vectors ==>FEAST has successfully converged (to desired tolerance) *********************************************** *********** FEAST- END************************* *********************************************** FEAST OUTPUT INFO 0 ************************************************* ************** REPORT *************************** ************************************************* # states found/subspace 1 14 # iterations 1 TRACE ( -3.8542983728732971 , -1.4725780782039753E-002) Relative error on the Trace 5.3607491925047134E-014 Eigenvalues/Max(right/left Residuals) 1 ( -3.8542983728732971 , -1.4725780782039753E-002) 7.2430112323930655E-007 Partial norm 1 ( 1.7586434804059010E-014, -1.0103413371679002E-014) 2 ( 8.9638751881224374E-002, -6.0011403541538246E-003) 3 ( 8.9634635757621470E-002, -6.0043554959987224E-003) 4 ( 8.9638481370899720E-002, -6.0095166000631453E-003) 5 ( 9.0680044378101482E-002, -6.0677925461581610E-003) 6 ( 9.0677060004476395E-002, -6.0725530133567069E-003) 7 ( 0.13630157440628499 , -1.2696809158051540E-002) 8 ( 0.13630934290516938 , -1.2690398395776042E-002) 9 ( 0.13630442647218299 , -1.2692298990795221E-002) 10 ( 9.5980667823261714E-003, -6.9368615769796003E-003) 11 ( 9.5981196178282595E-003, -6.9369657080233871E-003) 12 ( 9.5981568457627932E-003, -6.9379276820844037E-003) 13 ( 0.12683658450010180 , -2.6477731868106619E-002) 14 ( 1.4782794361907592E-003, -4.0145002571267355E-003) state Re(eps) Im(eps) bnorm^2 score 1 -3.854298 -0.014726 0.0000 -4.4585 2 0.131707 -0.057037 0.0898 3.2312 3 0.131705 -0.057033 0.0898 3.2312 4 0.131701 -0.057035 0.0898 3.2312 5 0.131596 -0.056978 0.0909 3.2322 6 0.131593 -0.056975 0.0909 3.2322 7 0.148309 -0.090082 0.1369 3.2776 8 0.148309 -0.090083 0.1369 3.2776 9 0.148309 -0.090079 0.1369 3.2776 10 -0.075839 -0.007914 0.0118 3.1534 11 -0.075839 -0.007914 0.0118 3.1534 12 -0.075840 -0.007915 0.0118 3.1534 13 0.087975 -0.079231 0.1296 3.2704 14 -0.205917 -0.005002 0.0043 3.1459 Permutation of states 1 14 10 11 12 3 2 4 6 5 13 7 9 8 and again: Score / abs.part.norm 1 -4.4585356090437163 2.0282052432543412E-014 T 2 3.2311915254669188 4.2780278640905433E-003 F 3 3.2311876645317232 1.1842420972764351E-002 F 4 3.2311918131501720 1.1842524791294808E-002 F 5 3.2322264937962486 1.1843118481113673E-002 F 6 3.2322238558370331 8.9835517543585194E-002 F 7 3.2776387207792594 8.9839409639500406E-002 F 8 3.2776457300167374 8.9839699644686979E-002 F 9 3.2776410977680022 9.0880168965266780E-002 F 10 3.1534345210038466 9.0882828712566310E-002 F 11 3.1534346248078191 0.12957078934903041 F 12 3.1534352184143835 0.13689166573764827 F 13 3.2704455569617705 0.13689408727035102 F 14 3.1458706553560294 0.13689880633037882 F *********************** SCF CYCLE ITER # 11 ************************ Re(etot) = -1.43500875E+01 abs_ev = 2.35E-04 rel_ev = 2.90E-05 Im(etot) = -3.24932711E-02 abs_dens = 1.73E-03 rel_dens = 4.32E-04 Matrix vector products: 300 Converged eigenvectors: 14 Eigenvalues [H] #st Spin Eigenvalue Im(Eigenvalue) Occupation Error 1 -- -3.854298 -0.014726 2.000000 (7.2E-07) 2 -- -0.205917 -0.005002 2.000000 (4.6E-07) 3 -- -0.075839 -0.007914 0.000000 (1.3E-06) 4 -- -0.075839 -0.007914 0.000000 (1.4E-06) 5 -- -0.075840 -0.007915 0.000000 (1.6E-06) 6 -- 0.131705 -0.057033 0.000000 (1.6E-05) 7 -- 0.131707 -0.057037 0.000000 (1.3E-05) 8 -- 0.131701 -0.057035 0.000000 (1.0E-05) 9 -- 0.131593 -0.056975 0.000000 (1.4E-05) 10 -- 0.131596 -0.056978 0.000000 (7.9E-06) 11 -- 0.087975 -0.079231 0.000000 (5.5E-06) 12 -- 0.148309 -0.090082 0.000000 (3.1E-05) 13 -- 0.148309 -0.090079 0.000000 (6.7E-05) 14 -- 0.148309 -0.090083 0.000000 (2.9E-05) Elapsed time for SCF step 11: 540.60 ********************************************************************** *********************************************** *********** FEAST- BEGIN ********************** *********************************************** Routine ZFEAST_G{}{} List of input parameters fpm(1:64)-- if different from default fpm( 1)= 1 fpm( 2)= 4 fpm( 4)= 10 fpm( 5)= 1 fpm( 17)= -1 Search interval [ ( -0.6000000000000000E+01, 0.0000000000000000E+00 ) ; 0.4123105625617661E+01] Size subspace 14 ----------------------------------------------------------------------------------- #Loop | #Eig | |Trace| | Error-Trace | Max-Residual ----------------------------------------------------------------------------------- 0 1 -0.3854268784625552E+01 0.1000000000000000E+01 0.3164408278937554E+02 1 1 -0.3854268784625587E+01 0.4925535624981708E-14 0.2531526614219115E+00 final eig values/vectors ==>FEAST has successfully converged (to desired tolerance) *********************************************** *********** FEAST- END************************* *********************************************** FEAST OUTPUT INFO 0 ************************************************* ************** REPORT *************************** ************************************************* # states found/subspace 1 14 # iterations 1 TRACE ( -3.8542687846255874 , -1.4716582904435449E-002) Relative error on the Trace 4.9255356249817079E-015 Eigenvalues/Max(right/left Residuals) 1 ( -3.8542687846255874 , -1.4716582904435449E-002) 5.9242179512427096E-007 Partial norm 1 ( 1.3563743075993867E-014, -1.1129337300264256E-014) 2 ( 8.9635535100593328E-002, -6.0081534233423764E-003) 3 ( 8.9633229005977602E-002, -6.0107347119625473E-003) 4 ( 8.9636095686507267E-002, -6.0130587040825492E-003) 5 ( 9.0676864277525054E-002, -6.0739963906761164E-003) 6 ( 9.0675404232555226E-002, -6.0772673189826102E-003) 7 ( 0.13630361114174042 , -1.2695983837588378E-002) 8 ( 0.13630855115202795 , -1.2693036674835508E-002) 9 ( 0.13630678348584013 , -1.2693373890513239E-002) 10 ( 9.5976115617829923E-003, -6.9370336467284056E-003) 11 ( 9.5975891553572203E-003, -6.9369863959795842E-003) 12 ( 9.5976081344772441E-003, -6.9375657147889907E-003) 13 ( 0.12683770822245372 , -2.6478512785887219E-002) 14 ( 1.4781230308477244E-003, -4.0143797287636321E-003) state Re(eps) Im(eps) bnorm^2 score 1 -3.854269 -0.014717 0.0000 -4.4585 2 0.131726 -0.057033 0.0898 3.2312 3 0.131725 -0.057031 0.0898 3.2312 4 0.131723 -0.057032 0.0898 3.2312 5 0.131615 -0.056974 0.0909 3.2322 6 0.131614 -0.056973 0.0909 3.2322 7 0.148329 -0.090079 0.1369 3.2776 8 0.148329 -0.090080 0.1369 3.2776 9 0.148329 -0.090077 0.1369 3.2776 10 -0.075822 -0.007912 0.0118 3.1534 11 -0.075822 -0.007912 0.0118 3.1534 12 -0.075822 -0.007912 0.0118 3.1534 13 0.087995 -0.079228 0.1296 3.2704 14 -0.205900 -0.005000 0.0043 3.1459 Permutation of states 1 14 11 10 12 3 2 4 6 5 13 7 9 8 and again: Score / abs.part.norm 1 -4.4585337429250727 1.7545292102858387E-014 T 2 3.2311888065671246 4.2778607154781035E-003 F 3 3.2311866953485588 1.1842106985373690E-002 F 4 3.2311896869821268 1.1842152823989082E-002 F 5 3.2322237578142436 1.1842461735213647E-002 F 6 3.2322225298513589 8.9834540538790628E-002 F 7 3.2776406362937180 8.9836668795810315E-002 F 8 3.2776451962686077 8.9837556316383793E-002 F 9 3.2776434992870165 9.0878832028166323E-002 F 10 3.1534342528926715 9.0880070132888027E-002 F 11 3.1534342070604833 0.12957204893987243 F 12 3.1534345617605801 0.13689361714807263 F 13 3.2704467957548227 0.13689653379461461 F 14 3.1458704882104755 0.13689826257916402 F *********************** SCF CYCLE ITER # 12 ************************ Re(etot) = -1.43500875E+01 abs_ev = 9.31E-05 rel_ev = 1.15E-05 Im(etot) = -3.24932734E-02 abs_dens = 7.21E-04 rel_dens = 1.80E-04 Matrix vector products: 300 Converged eigenvectors: 14 Eigenvalues [H] #st Spin Eigenvalue Im(Eigenvalue) Occupation Error 1 -- -3.854269 -0.014717 2.000000 (5.9E-07) 2 -- -0.205900 -0.005000 2.000000 (2.7E-07) 3 -- -0.075822 -0.007912 0.000000 (8.3E-07) 4 -- -0.075822 -0.007912 0.000000 (8.8E-07) 5 -- -0.075822 -0.007912 0.000000 (9.7E-07) 6 -- 0.131725 -0.057031 0.000000 (1.3E-05) 7 -- 0.131726 -0.057033 0.000000 (1.0E-05) 8 -- 0.131723 -0.057032 0.000000 (7.9E-06) 9 -- 0.131614 -0.056973 0.000000 (1.0E-05) 10 -- 0.131615 -0.056974 0.000000 (5.8E-06) 11 -- 0.087995 -0.079228 0.000000 (3.9E-06) 12 -- 0.148329 -0.090079 0.000000 (2.4E-05) 13 -- 0.148329 -0.090077 0.000000 (5.4E-05) 14 -- 0.148329 -0.090080 0.000000 (2.1E-05) Elapsed time for SCF step 12: 540.64 ********************************************************************** *********************************************** *********** FEAST- BEGIN ********************** *********************************************** Routine ZFEAST_G{}{} List of input parameters fpm(1:64)-- if different from default fpm( 1)= 1 fpm( 2)= 4 fpm( 4)= 10 fpm( 5)= 1 fpm( 17)= -1 Search interval [ ( -0.6000000000000000E+01, 0.0000000000000000E+00 ) ; 0.4123105625617661E+01] Size subspace 14 ----------------------------------------------------------------------------------- #Loop | #Eig | |Trace| | Error-Trace | Max-Residual ----------------------------------------------------------------------------------- 0 1 -0.3854257555285499E+01 0.1000000000000000E+01 0.3164445202187164E+02 1 1 -0.3854257555285499E+01 0.3000248521934444E-15 0.2531556168171258E+00 final eig values/vectors ==>FEAST has successfully converged (to desired tolerance) *********************************************** *********** FEAST- END************************* *********************************************** FEAST OUTPUT INFO 0 ************************************************* ************** REPORT *************************** ************************************************* # states found/subspace 1 14 # iterations 1 TRACE ( -3.8542575552854985 , -1.4713307807575231E-002) Relative error on the Trace 3.0002485219344442E-016 Eigenvalues/Max(right/left Residuals) 1 ( -3.8542575552854985 , -1.4713307807575231E-002) 4.7494993641749357E-007 Partial norm 1 ( 1.2401622623040053E-014, -1.1345235179470065E-014) 2 ( 8.9632993366979538E-002, -6.0146619862785616E-003) 3 ( 8.9634095994084478E-002, -6.0128266315654412E-003) 4 ( 8.9634956301822846E-002, -6.0156405455390888E-003) 5 ( 9.0675425981927626E-002, -6.0783096042311656E-003) 6 ( 9.0674912229632337E-002, -6.0804401258528684E-003) 7 ( 0.13630416253502270 , -1.2695034837227288E-002) 8 ( 0.13630893695670537 , -1.2695164784241802E-002) 9 ( 0.13630810494505419 , -1.2693731739361547E-002) 10 ( 9.5973869367425371E-003, -6.9370965814006666E-003) 11 ( 9.5973773823165038E-003, -6.9370749228731526E-003) 12 ( 9.5973952825215408E-003, -6.9373729391654310E-003) 13 ( 0.12683843127768621 , -2.6478901815162121E-002) 14 ( 1.4780545623529360E-003, -4.0143326861848691E-003) state Re(eps) Im(eps) bnorm^2 score 1 -3.854258 -0.014713 0.0000 -4.4585 2 0.131733 -0.057030 0.0898 3.2312 3 0.131734 -0.057031 0.0898 3.2312 4 0.131733 -0.057030 0.0898 3.2312 5 0.131623 -0.056973 0.0909 3.2322 6 0.131623 -0.056972 0.0909 3.2322 7 0.148338 -0.090078 0.1369 3.2776 8 0.148338 -0.090078 0.1369 3.2776 9 0.148338 -0.090077 0.1369 3.2776 10 -0.075814 -0.007911 0.0118 3.1534 11 -0.075814 -0.007911 0.0118 3.1534 12 -0.075815 -0.007911 0.0118 3.1534 13 0.088004 -0.079227 0.1296 3.2704 14 -0.205893 -0.005000 0.0043 3.1459 Permutation of states 1 14 11 10 12 2 3 4 6 5 13 7 9 8 and again: Score / abs.part.norm 1 -4.4585330346881733 1.6808170779766132E-014 T 2 3.2311867228714379 4.2777929127839455E-003 F 3 3.2311876923388350 1.1841987210943776E-002 F 4 3.2311887307186691 1.1842007642002141E-002 F 5 3.2322226205091464 1.1842176299398330E-002 F 6 3.2322222534613099 8.9834568283785846E-002 F 7 3.2776410888202769 8.9835545575111933E-002 F 8 3.2776457670458186 8.9836592335210630E-002 F 9 3.2776448234188340 9.0878553355429298E-002 F 10 3.1534341077310413 9.0878923434693726E-002 F 11 3.1534340873028475 0.12957283623630889 F 12 3.1534342763647891 0.13689407815494539 F 13 3.2704475700515769 0.13689788274178233 F 14 3.1458704204090222 0.13689884405343286 F *********************** SCF CYCLE ITER # 13 ************************ Re(etot) = -1.43500875E+01 abs_ev = 3.69E-05 rel_ev = 4.55E-06 Im(etot) = -3.24932738E-02 abs_dens = 3.02E-04 rel_dens = 7.54E-05 Matrix vector products: 300 Converged eigenvectors: 14 Eigenvalues [H] #st Spin Eigenvalue Im(Eigenvalue) Occupation Error 1 -- -3.854258 -0.014713 2.000000 (4.7E-07) 2 -- -0.205893 -0.005000 2.000000 (2.0E-07) 3 -- -0.075814 -0.007911 0.000000 (5.0E-07) 4 -- -0.075814 -0.007911 0.000000 (5.3E-07) 5 -- -0.075815 -0.007911 0.000000 (5.7E-07) 6 -- 0.131733 -0.057030 0.000000 (9.6E-06) 7 -- 0.131734 -0.057031 0.000000 (7.9E-06) 8 -- 0.131733 -0.057030 0.000000 (6.0E-06) 9 -- 0.131623 -0.056972 0.000000 (7.9E-06) 10 -- 0.131623 -0.056973 0.000000 (4.4E-06) 11 -- 0.088004 -0.079227 0.000000 (2.8E-06) 12 -- 0.148338 -0.090078 0.000000 (1.9E-05) 13 -- 0.148338 -0.090077 0.000000 (4.3E-05) 14 -- 0.148338 -0.090078 0.000000 (1.6E-05) Elapsed time for SCF step 13: 540.42 ********************************************************************** *********************************************** *********** FEAST- BEGIN ********************** *********************************************** Routine ZFEAST_G{}{} List of input parameters fpm(1:64)-- if different from default fpm( 1)= 1 fpm( 2)= 4 fpm( 4)= 10 fpm( 5)= 1 fpm( 17)= -1 Search interval [ ( -0.6000000000000000E+01, 0.0000000000000000E+00 ) ; 0.4123105625617661E+01] Size subspace 14 ----------------------------------------------------------------------------------- #Loop | #Eig | |Trace| | Error-Trace | Max-Residual ----------------------------------------------------------------------------------- 0 1 -0.3854253265279051E+01 0.1000000000000000E+01 0.3164459311006096E+02 1 1 -0.3854253265279058E+01 0.7033583395337308E-15 0.2531567468998378E+00 final eig values/vectors ==>FEAST has successfully converged (to desired tolerance) *********************************************** *********** FEAST- END************************* *********************************************** FEAST OUTPUT INFO 0 ************************************************* ************** REPORT *************************** ************************************************* # states found/subspace 1 14 # iterations 1 TRACE ( -3.8542532652790582 , -1.4712124401794972E-002) Relative error on the Trace 7.0335833953373080E-016 Eigenvalues/Max(right/left Residuals) 1 ( -3.8542532652790582 , -1.4712124401794972E-002) 6.3663672405558515E-007 Partial norm 1 ( 1.2073151492304816E-014, -1.1384300979807051E-014) 2 ( 8.9633265284946875E-002, -6.0170298463965762E-003) 3 ( 8.9634533460856675E-002, -6.0173611372771095E-003) 4 ( 8.9633703993816510E-002, -6.0158155950831684E-003) 5 ( 9.0675013240381033E-002, -6.0811109099119893E-003) 6 ( 9.0674962857138455E-002, -6.0824291268777673E-003) 7 ( 0.13630628023891780 , -1.2694428700278329E-002) 8 ( 0.13630760721108642 , -1.2696406823851293E-002) 9 ( 0.13630868370755314 , -1.2693816602695659E-002) 10 ( 9.5972904011909776E-003, -6.9371408608799425E-003) 11 ( 9.5972862387736640E-003, -6.9371308810786741E-003) 12 ( 9.5973034355477781E-003, -6.9372768542476622E-003) 13 ( 0.12683887393995633 , -2.6479058041081593E-002) 14 ( 1.4780243575433076E-003, -4.0143148212199399E-003) state Re(eps) Im(eps) bnorm^2 score 1 -3.854253 -0.014712 0.0000 -4.4585 2 0.131737 -0.057029 0.0898 3.2312 3 0.131737 -0.057030 0.0898 3.2312 4 0.131737 -0.057030 0.0898 3.2312 5 0.131627 -0.056972 0.0909 3.2322 6 0.131626 -0.056971 0.0909 3.2322 7 0.148341 -0.090078 0.1369 3.2776 8 0.148341 -0.090078 0.1369 3.2776 9 0.148341 -0.090077 0.1369 3.2776 10 -0.075811 -0.007911 0.0118 3.1534 11 -0.075811 -0.007911 0.0118 3.1534 12 -0.075811 -0.007911 0.0118 3.1534 13 0.088008 -0.079226 0.1296 3.2704 14 -0.205890 -0.004999 0.0043 3.1459 Permutation of states 1 14 11 10 12 2 4 3 5 6 13 7 8 9 and again: Score / abs.part.norm 1 -4.4585327641155210 1.6594074115628682E-014 T 2 3.2311871493029258 4.2777657118357225E-003 F 3 3.2311884265131390 1.1841946124272383E-002 F 4 3.2311875028529746 1.1841955343965902E-002 F 5 3.2322223979352898 1.1842045574412282E-002 F 6 3.2322224355716491 8.9834998156698875E-002 F 7 3.2776431034354578 8.9835354560023659E-002 F 8 3.2776445804541785 8.9836285674563865E-002 F 9 3.2776453968108092 9.0878699022608853E-002 F 10 3.1534340554403379 9.0878736969804599E-002 F 11 3.1534340462219368 0.12957330148259363 F 12 3.1534341456581325 0.13689613052455810 F 13 3.2704480276157346 0.13689763522372678 F 14 3.1458703932085719 0.13689846687975959 F *********************** SCF CYCLE ITER # 14 ************************ Re(etot) = -1.43500875E+01 abs_ev = 1.47E-05 rel_ev = 1.81E-06 Im(etot) = -3.24932738E-02 abs_dens = 1.26E-04 rel_dens = 3.16E-05 Matrix vector products: 300 Converged eigenvectors: 14 Eigenvalues [H] #st Spin Eigenvalue Im(Eigenvalue) Occupation Error 1 -- -3.854253 -0.014712 2.000000 (6.4E-07) 2 -- -0.205890 -0.004999 2.000000 (1.8E-07) 3 -- -0.075811 -0.007911 0.000000 (3.2E-07) 4 -- -0.075811 -0.007911 0.000000 (3.2E-07) 5 -- -0.075811 -0.007911 0.000000 (3.4E-07) 6 -- 0.131737 -0.057029 0.000000 (7.4E-06) 7 -- 0.131737 -0.057030 0.000000 (6.1E-06) 8 -- 0.131737 -0.057030 0.000000 (4.6E-06) 9 -- 0.131627 -0.056972 0.000000 (3.3E-06) 10 -- 0.131626 -0.056971 0.000000 (6.1E-06) 11 -- 0.088008 -0.079226 0.000000 (2.0E-06) 12 -- 0.148341 -0.090078 0.000000 (1.5E-05) 13 -- 0.148341 -0.090078 0.000000 (1.3E-05) 14 -- 0.148341 -0.090077 0.000000 (3.4E-05) Elapsed time for SCF step 14: 540.33 ********************************************************************** *********************************************** *********** FEAST- BEGIN ********************** *********************************************** Routine ZFEAST_G{}{} List of input parameters fpm(1:64)-- if different from default fpm( 1)= 1 fpm( 2)= 4 fpm( 4)= 10 fpm( 5)= 1 fpm( 17)= -1 Search interval [ ( -0.6000000000000000E+01, 0.0000000000000000E+00 ) ; 0.4123105625617661E+01] Size subspace 14 ----------------------------------------------------------------------------------- #Loop | #Eig | |Trace| | Error-Trace | Max-Residual ----------------------------------------------------------------------------------- 0 1 -0.3854251613940349E+01 0.1000000000000000E+01 0.3164464739849871E+02 1 1 -0.3854251613940344E+01 0.4873055992994154E-15 0.2531571806559179E+00 final eig values/vectors ==>FEAST has successfully converged (to desired tolerance) *********************************************** *********** FEAST- END************************* *********************************************** FEAST OUTPUT INFO 0 ************************************************* ************** REPORT *************************** ************************************************* # states found/subspace 1 14 # iterations 1 TRACE ( -3.8542516139403444 , -1.4711692777246592E-002) Relative error on the Trace 4.8730559929941542E-016 Eigenvalues/Max(right/left Residuals) 1 ( -3.8542516139403444 , -1.4711692777246592E-002) 4.7118205964813163E-007 Partial norm 1 ( 1.1991478126744560E-014, -1.1393830453734184E-014) 2 ( 8.9634469446363968E-002, -6.0184370466676903E-003) 3 ( 8.9633689270467609E-002, -6.0183962676376998E-003) 4 ( 8.9633803981772939E-002, -6.0176355165099281E-003) 5 ( 9.0675214831035994E-002, -6.0836042921020746E-003) 6 ( 9.0675084073768272E-002, -6.0828289168185683E-003) 7 ( 0.13630750262869018 , -1.2695960251209724E-002) 8 ( 0.13630700826014719 , -1.2695123654446226E-002) 9 ( 0.13630883084943873 , -1.2693865871906863E-002) 10 ( 9.5972499699174003E-003, -6.9371673423864822E-003) 11 ( 9.5972482623460243E-003, -6.9371627930022673E-003) 12 ( 9.5972609419620707E-003, -6.9372317799295952E-003) 13 ( 0.12683912716964102 , -2.6479099967224137E-002) 14 ( 1.4780110432727990E-003, -4.0143081427776919E-003) state Re(eps) Im(eps) bnorm^2 score 1 -3.854252 -0.014712 0.0000 -4.4585 2 0.131738 -0.057029 0.0898 3.2312 3 0.131738 -0.057029 0.0898 3.2312 4 0.131738 -0.057029 0.0898 3.2312 5 0.131628 -0.056971 0.0909 3.2322 6 0.131628 -0.056971 0.0909 3.2322 7 0.148343 -0.090078 0.1369 3.2776 8 0.148343 -0.090078 0.1369 3.2776 9 0.148343 -0.090077 0.1369 3.2776 10 -0.075810 -0.007911 0.0118 3.1534 11 -0.075810 -0.007911 0.0118 3.1534 12 -0.075810 -0.007911 0.0118 3.1534 13 0.088009 -0.079226 0.1296 3.2704 14 -0.205889 -0.004999 0.0043 3.1459 Permutation of states 1 14 11 10 12 3 4 2 6 5 13 8 7 9 and again: Score / abs.part.norm 1 -4.4585326599646899 1.6541309502957549E-014 T 2 3.2311884346491402 4.2777548444490870E-003 F 3 3.2311876597478797 1.1841934040760352E-002 F 4 3.2311877227310588 1.1841938089744984E-002 F 5 3.2322227629369138 1.1841984730465405E-002 F 6 3.2322225820650048 8.9835512721134145E-002 F 7 3.2776444375839029 8.9835576212614426E-002 F 8 3.2776438782441857 8.9836293876227200E-002 F 9 3.2776455451079713 9.0878884673042878E-002 F 10 3.1534340381885362 9.0879067038770883E-002 F 11 3.1534340341401190 0.12957355793614150 F 12 3.1534340848227167 0.13689691985371152 F 13 3.2704482798347092 0.13689748967592749 F 14 3.1458703823413843 0.13689861795618999 F *********************** SCF CYCLE ITER # 15 ************************ Re(etot) = -1.43500875E+01 abs_ev = 5.86E-06 rel_ev = 7.22E-07 Im(etot) = -3.24932739E-02 abs_dens = 5.31E-05 rel_dens = 1.33E-05 Matrix vector products: 300 Converged eigenvectors: 14 Eigenvalues [H] #st Spin Eigenvalue Im(Eigenvalue) Occupation Error 1 -- -3.854252 -0.014712 2.000000 (4.7E-07) 2 -- -0.205889 -0.004999 2.000000 (1.7E-07) 3 -- -0.075810 -0.007911 0.000000 (2.3E-07) 4 -- -0.075810 -0.007911 0.000000 (2.3E-07) 5 -- -0.075810 -0.007911 0.000000 (2.3E-07) 6 -- 0.131738 -0.057029 0.000000 (5.7E-06) 7 -- 0.131738 -0.057029 0.000000 (4.7E-06) 8 -- 0.131738 -0.057029 0.000000 (3.5E-06) 9 -- 0.131628 -0.056971 0.000000 (2.5E-06) 10 -- 0.131628 -0.056971 0.000000 (4.7E-06) 11 -- 0.088009 -0.079226 0.000000 (1.4E-06) 12 -- 0.148343 -0.090078 0.000000 (1.2E-05) 13 -- 0.148343 -0.090078 0.000000 (1.0E-05) 14 -- 0.148343 -0.090077 0.000000 (2.7E-05) Elapsed time for SCF step 15: 539.19 ********************************************************************** *********************************************** *********** FEAST- BEGIN ********************** *********************************************** Routine ZFEAST_G{}{} List of input parameters fpm(1:64)-- if different from default fpm( 1)= 1 fpm( 2)= 4 fpm( 4)= 10 fpm( 5)= 1 fpm( 17)= -1 Search interval [ ( -0.6000000000000000E+01, 0.0000000000000000E+00 ) ; 0.4123105625617661E+01] Size subspace 14 ----------------------------------------------------------------------------------- #Loop | #Eig | |Trace| | Error-Trace | Max-Residual ----------------------------------------------------------------------------------- 0 1 -0.3854250973355241E+01 0.1000000000000000E+01 0.3164466850764353E+02 1 1 -0.3854250973355235E+01 0.5265268444233484E-15 0.2531573494255108E+00 final eig values/vectors ==>FEAST has successfully converged (to desired tolerance) *********************************************** *********** FEAST- END************************* *********************************************** FEAST OUTPUT INFO 0 ************************************************* ************** REPORT *************************** ************************************************* # states found/subspace 1 14 # iterations 1 TRACE ( -3.8542509733552355 , -1.4711534236310622E-002) Relative error on the Trace 5.2652684442334837E-016 Eigenvalues/Max(right/left Residuals) 1 ( -3.8542509733552355 , -1.4711534236310622E-002) 5.5335749217842445E-007 Partial norm 1 ( 1.1964111653001560E-014, -1.1384676352235523E-014) 2 ( 8.9634094121365276E-002, -6.0191439648653935E-003) 3 ( 8.9634552625516783E-002, -6.0190743109820536E-003) 4 ( 8.9634072100172435E-002, -6.0186890304223676E-003) 5 ( 9.0675495295432326E-002, -6.0842624876769440E-003) 6 ( 9.0675324453628858E-002, -6.0838273682236382E-003) 7 ( 0.13630761798058461 , -1.2695702410405305E-002) 8 ( 0.13630734668389688 , -1.2695402713560769E-002) 9 ( 0.13630877193089458 , -1.2693952520190458E-002) 10 ( 9.5972335345782291E-003, -6.9371817773670645E-003) 11 ( 9.5972328796564785E-003, -6.9371797320712447E-003) 12 ( 9.5972408043803262E-003, -6.9372114124316604E-003) 13 ( 0.12683926237569534 , -2.6479096671928895E-002) 14 ( 1.4780051776472373E-003, -4.0143056664130577E-003) state Re(eps) Im(eps) bnorm^2 score 1 -3.854251 -0.014712 0.0000 -4.4585 2 0.131739 -0.057029 0.0898 3.2312 3 0.131739 -0.057029 0.0898 3.2312 4 0.131739 -0.057029 0.0898 3.2312 5 0.131629 -0.056971 0.0909 3.2322 6 0.131629 -0.056971 0.0909 3.2322 7 0.148343 -0.090078 0.1369 3.2776 8 0.148343 -0.090078 0.1369 3.2776 9 0.148343 -0.090077 0.1369 3.2776 10 -0.075809 -0.007911 0.0118 3.1534 11 -0.075809 -0.007911 0.0118 3.1534 12 -0.075809 -0.007911 0.0118 3.1534 13 0.088010 -0.079226 0.1296 3.2704 14 -0.205888 -0.004999 0.0043 3.1459 Permutation of states 1 14 11 10 12 4 2 3 6 5 13 8 7 9 and again: Score / abs.part.norm 1 -4.4585326195626154 1.6515169490218334E-014 T 2 3.2311881101480449 4.2777504939568445E-003 F 3 3.2311885593298815 1.1841931497075105E-002 F 4 3.2311880581161123 1.1841933226017894E-002 F 5 3.2322230841820283 1.1841956478472415E-002 F 6 3.2322228862287039 8.9835914304379608E-002 F 7 3.2776445268536083 8.9835966756236021E-002 F 8 3.2776442344134522 8.9836419563213130E-002 F 9 3.2776454954091330 9.0879191348829741E-002 F 10 3.1534340333254911 9.0879390937059670E-002 F 11 3.1534340315967904 0.12957368961549193 F 12 3.1534340565746852 0.13689728269788096 F 13 3.2704484093397572 0.13689758061863097 F 14 3.1458703779909714 0.13689856732593472 F *********************** SCF CYCLE ITER # 16 ************************ Re(etot) = -1.43500875E+01 abs_ev = 2.35E-06 rel_ev = 2.90E-07 Im(etot) = -3.24932739E-02 abs_dens = 2.23E-05 rel_dens = 5.59E-06 Matrix vector products: 300 Converged eigenvectors: 14 Eigenvalues [H] #st Spin Eigenvalue Im(Eigenvalue) Occupation Error 1 -- -3.854251 -0.014712 2.000000 (5.5E-07) 2 -- -0.205888 -0.004999 2.000000 (1.7E-07) 3 -- -0.075809 -0.007911 0.000000 (1.9E-07) 4 -- -0.075809 -0.007911 0.000000 (1.9E-07) 5 -- -0.075809 -0.007911 0.000000 (1.8E-07) 6 -- 0.131739 -0.057029 0.000000 (3.6E-06) 7 -- 0.131739 -0.057029 0.000000 (4.4E-06) 8 -- 0.131739 -0.057029 0.000000 (2.6E-06) 9 -- 0.131629 -0.056971 0.000000 (1.9E-06) 10 -- 0.131629 -0.056971 0.000000 (3.6E-06) 11 -- 0.088010 -0.079226 0.000000 (1.0E-06) 12 -- 0.148343 -0.090078 0.000000 (9.9E-06) 13 -- 0.148343 -0.090078 0.000000 (8.2E-06) 14 -- 0.148343 -0.090077 0.000000 (2.2E-05) Elapsed time for SCF step 16: 539.05 ********************************************************************** Info: SCF converged in 16 iterations Writing output to static/ Calculation ended on 2014/05/14 at 23:12:38 Walltime: 04h 57m 03.567s Octopus emitted 3 warnings. 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