<><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><> ___ .-' `'. / \ | ; | | ___.--, _.._ |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 14:52:21 ************************** 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 = 0.1000 ********************************************************************** 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 1 -0.6776058391392300E+01 0.6751610206320413E+00 0.1584249483618428E+01 2 1 -0.7400668628816757E+01 0.7285610320318768E-01 0.1751078879044326E+01 # spurrious 1 3 0 0.0000000000000000E+00 0.7327430027718985E+00 0.0000000000000000E+00 # spurrious 1 4 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 4 TRACE ( 0.0000000000000000 , 0.0000000000000000 ) Relative error on the Trace 0.0000000000000000 Eigenvalues/Max(right/left Residuals) Partial norm 1 ( 3.0863779533754062E-004, -7.2455274907585370E-004) 2 ( 3.7011661274292636E-004, -7.9015667974459641E-004) 3 ( 4.3504955531807978E-004, -8.4825557821264878E-004) 4 ( 3.1899789494777746E-004, -7.4054270080844802E-004) 5 ( 1.0298692401972784E-003, -1.5097016337327612E-003) 6 ( 1.2401803626451676E-003, -2.4180320774289123E-003) 7 ( 1.3709820893819348E-003, -2.4813417895111086E-003) 8 ( 1.4712458830530122E-003, -2.4922006144937085E-003) 9 ( 2.2609748052119798E-003, -3.7124932207646421E-003) 10 ( -1.0253257493491256E-007, -1.5203910266852602E-007) 11 ( -1.0306520992546197E-007, -1.4961246311560305E-007) 12 ( -1.0221511319360607E-007, -1.5141548844411624E-007) 13 ( -2.8122022242150311E-007, -4.2360315441103165E-007) 14 ( 3.0384130393638301E-004, 4.3636976489470305E-005) state Re(eps) Im(eps) bnorm^2 score 1 -0.888723 -0.000375 0.0008 3.1424 2 -0.888970 -0.000367 0.0009 3.1425 3 -0.888331 -0.000314 0.0010 3.1425 4 -0.887110 -0.000139 0.0008 3.1424 5 -0.885520 -0.000251 0.0018 3.1434 6 -0.882421 -0.000490 0.0027 3.1443 7 -0.879815 -0.000337 0.0028 3.1444 8 -0.874495 0.001354 0.0029 3.1445 9 -0.837224 0.002585 0.0043 3.1459 10 -1.994186 -0.000085 0.0000 -4.2476 11 -1.994186 -0.000085 0.0000 -4.2476 12 -1.994186 -0.000085 0.0000 -4.2476 13 -1.983845 -0.003151 0.0000 3.1416 14 -7.840920 0.088708 0.0003 3.1419 Permutation of states 10 11 12 13 14 1 4 2 3 5 6 7 8 9 and again: Score / abs.part.norm 1 3.1423802027745711 1.8338161757121147E-007 T 2 3.1424651978575264 1.8167643385012054E-007 T 3 3.1425459662829498 1.8268710820950669E-007 T 4 3.1423989803640566 5.0845299283785908E-007 F 5 3.1434201716440162 3.0695883061886988E-004 F 6 3.1443101690178046 7.8754934759937085E-004 F 7 3.1444275444003114 8.0632694901124557E-004 F 8 3.1444867132961831 8.7254448916562527E-004 F 9 3.1459394196271142 9.5331298194839141E-004 F 10 -4.2475758618048971 1.8275200887541258E-003 F 11 -4.2475758599639244 2.7175221175486097E-003 F 12 -4.2475758115429887 2.8348984048427988E-003 F 13 3.1415931620427862 2.8940677862281071E-003 F 14 3.1418996124107710 4.3467934140037964E-003 F *********************** SCF CYCLE ITER # 1 ************************ Re(etot) = -2.05515263E+01 abs_ev = 1.03E+01 rel_ev = 1.29E+00 Im(etot) = 1.26430985E+00 abs_dens = 5.94E+00 rel_dens = 1.48E+00 Matrix vector products: 300 Converged eigenvectors: 0 Eigenvalues [H] #st Spin Eigenvalue Im(Eigenvalue) Occupation Error 1 -- -1.994186 -0.000085 2.000000 (4.2E-05) 2 -- -1.994186 -0.000085 2.000000 (5.3E-05) 3 -- -1.994186 -0.000085 0.000000 (2.0E-04) 4 -- -1.983845 -0.003151 0.000000 (1.8E-04) 5 -- -7.840920 0.088708 0.000000 (4.9E-01) 6 -- -0.888723 -0.000375 0.000000 (3.2E-03) 7 -- -0.887110 -0.000139 0.000000 (4.8E-03) 8 -- -0.888970 -0.000367 0.000000 (2.7E-03) 9 -- -0.888331 -0.000314 0.000000 (3.4E-03) 10 -- -0.885520 -0.000251 0.000000 (4.1E-03) 11 -- -0.882421 -0.000490 0.000000 (5.1E-03) 12 -- -0.879815 -0.000337 0.000000 (6.0E-03) 13 -- -0.874495 0.001354 0.000000 (8.2E-03) 14 -- -0.837224 0.002585 0.000000 (1.4E-02) Elapsed time for SCF step 1: 1930.03 ********************************************************************** *********************************************** *********** 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 -0.3729710086420016E+01 0.1000000000000000E+01 0.3541771680573394E+02 1 1 -0.3730982744940048E+01 0.2806368426290459E-03 0.2867030508219227E+00 2 1 -0.3731011105754898E+01 0.1211968451120072E-04 0.2867980135792840E+00 3 1 -0.3731010999774763E+01 0.5717047490643941E-06 0.2868003542103449E+00 4 1 -0.3731010918758215E+01 0.2822964508326977E-07 0.2868003737459388E+00 5 1 -0.3731010910977730E+01 0.1426681854205934E-08 0.2868003667002776E+00 6 1 -0.3731010910418796E+01 0.7295393169088448E-10 0.2868003662682863E+00 7 1 -0.3731010910384070E+01 0.3753054596392294E-11 0.2868003800579154E+00 8 1 -0.3731010910382148E+01 0.1912731353244886E-12 0.2868003722975197E+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 8 TRACE ( -3.7310109103821478 ,-0.15983703415944811 ) Relative error on the Trace 1.9127313532448863E-013 Eigenvalues/Max(right/left Residuals) 1 ( -3.7310109103821478 ,-0.15983703415944811 ) 1.1893698902436245E-006 Partial norm 1 ( -9.2452712809185270E-015, 7.0627669623262261E-015) 2 ( 0.10652066551931301 , -1.3251846961405614E-002) 3 ( 0.10595832929080248 , -1.2862820991202242E-002) 4 ( 0.10567676137467370 , -1.2617219791654191E-002) 5 ( 0.10552937283914793 , -1.2439289229138468E-002) 6 ( 0.10820418438025999 , -1.2870343306215807E-002) 7 ( 0.14961897681968125 , -1.7965526644373838E-002) 8 ( 0.14492762092638400 , -1.8407605946520009E-002) 9 ( 0.14373285256408341 , -1.8615099673429010E-002) 10 ( 0.14569287542528633 , -1.8048646390684455E-002) 11 ( 4.3987468105561055E-002, -8.4944990690794463E-004) 12 ( 4.3871352571536584E-002, -1.0094845120554965E-003) 13 ( 4.4536121314678379E-002, -1.4699674216426977E-003) 14 ( 1.5107077351534806E-002, -4.0662381081541538E-003) state Re(eps) Im(eps) bnorm^2 score 1 -3.731011 -0.159837 0.0000 -4.4505 2 0.231402 -0.039726 0.1073 3.2485 3 0.230820 -0.039550 0.1067 3.2479 4 0.230521 -0.039846 0.1064 3.2476 5 0.231769 -0.039559 0.1063 3.2475 6 0.231770 -0.040249 0.1090 3.2501 7 0.220233 -0.057492 0.1507 3.2912 8 0.308174 -0.062146 0.1461 3.2867 9 0.307290 -0.061911 0.1449 3.2855 10 0.308770 -0.062096 0.1468 3.2874 11 0.090128 -0.014003 0.0440 3.1856 12 0.090050 -0.013811 0.0439 3.1854 13 0.090279 -0.013685 0.0446 3.1861 14 -0.020059 -0.006661 0.0156 3.1572 Permutation of states 1 14 12 11 13 5 4 3 2 6 9 8 10 7 and again: Score / abs.part.norm 1 -4.4505199145683108 1.1634333595952272E-014 T 2 3.2485250144686031 1.5644746033651711E-002 F 3 3.2479262824500998 4.3882965207881632E-002 F 4 3.2476208456995876 4.3995669280988296E-002 F 5 3.2474553928358327 4.4560373718994330E-002 F 6 3.2501313441760504 0.10625998517010085 F 7 3.2911609904738546 0.10642730913591041 F 8 3.2866583648996603 0.10673621555006456 F 9 3.2855237258461192 0.10734180746831998 F 10 3.2873579839424725 0.10896692734135965 F 11 3.1855599695090664 0.14493327720734198 F 12 3.1854474826104386 0.14609194113319193 F 13 3.1861235689711265 0.14680656520136956 F 14 3.1572361234181976 0.15069372373187287 F *********************** SCF CYCLE ITER # 2 ************************ Re(etot) = -1.47046387E+01 abs_ev = 4.75E-01 rel_ev = 6.33E-02 Im(etot) = -9.18190028E-02 abs_dens = 4.25E+00 rel_dens = 1.06E+00 Matrix vector products: 300 Converged eigenvectors: 1 Eigenvalues [H] #st Spin Eigenvalue Im(Eigenvalue) Occupation Error 1 -- -3.731011 -0.159837 2.000000 (1.2E-06) 2 -- -0.020059 -0.006661 2.000000 (3.0E-04) 3 -- 0.090050 -0.013811 0.000000 (5.6E-04) 4 -- 0.090128 -0.014003 0.000000 (6.1E-04) 5 -- 0.090279 -0.013685 0.000000 (6.0E-04) 6 -- 0.231769 -0.039559 0.000000 (2.8E-03) 7 -- 0.230521 -0.039846 0.000000 (2.7E-03) 8 -- 0.230820 -0.039550 0.000000 (2.8E-03) 9 -- 0.231402 -0.039726 0.000000 (2.7E-03) 10 -- 0.231770 -0.040249 0.000000 (2.7E-03) 11 -- 0.307290 -0.061911 0.000000 (2.7E-03) 12 -- 0.308174 -0.062146 0.000000 (2.7E-03) 13 -- 0.308770 -0.062096 0.000000 (2.8E-03) 14 -- 0.220233 -0.057492 0.000000 (2.0E-03) Elapsed time for SCF step 2: 2425.90 ********************************************************************** *********************************************** *********** 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 -0.3896028337836455E+01 0.1000000000000000E+01 0.3026210973954087E+02 1 1 -0.3896037364613526E+01 0.1514232507336238E-05 0.2421510732765655E+00 2 1 -0.3896037535965124E+01 0.5131511207674277E-07 0.2421515225425563E+00 3 1 -0.3896037536822313E+01 0.2175523623014514E-08 0.2421515300637549E+00 4 1 -0.3896037536559556E+01 0.9873090307708335E-10 0.2421515296602680E+00 5 1 -0.3896037536534287E+01 0.4594885249980744E-11 0.2421515302261231E+00 6 1 -0.3896037536532590E+01 0.2167705069799732E-12 0.2421515429251442E+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 ( -3.8960375365325897 , -7.5687443617356853E-002) Relative error on the Trace 2.1677050697997322E-013 Eigenvalues/Max(right/left Residuals) 1 ( -3.8960375365325897 , -7.5687443617356853E-002) 1.3003886162019795E-006 Partial norm 1 ( -2.0072467072203938E-014, 1.3211748185768476E-014) 2 ( 0.10024742500782631 , -4.3933132945358664E-003) 3 ( 9.9125448119754322E-002, -3.6705333643216038E-003) 4 ( 9.9828575587554300E-002, -4.1493124489949502E-003) 5 ( 0.10088140449738286 , -4.2476233361891198E-003) 6 ( 9.9911553017492105E-002, -4.0330923745586058E-003) 7 ( 0.14481933311332226 , -5.3211026437806706E-003) 8 ( 0.14459183720590052 , -5.0986607129517849E-003) 9 ( 0.14444627877733479 , -5.1868987993562632E-003) 10 ( 0.13511840319464630 , -1.2316062332466796E-002) 11 ( 1.7364197023967545E-002, -4.4053748061087293E-003) 12 ( 1.7366657534884852E-002, -4.3974092070841984E-003) 13 ( 1.7657755170418919E-002, -4.5122261991984462E-003) 14 ( 4.9262855799917038E-003, -3.1011646335106394E-003) state Re(eps) Im(eps) bnorm^2 score 1 -3.896038 -0.075687 0.0000 -4.4611 2 0.138009 -0.034487 0.1003 3.2416 3 0.138156 -0.034476 0.0992 3.2405 4 0.137775 -0.034426 0.0999 3.2412 5 0.139791 -0.034787 0.1010 3.2422 6 0.139923 -0.034805 0.1000 3.2413 7 0.177697 -0.054754 0.1449 3.2855 8 0.177459 -0.054219 0.1447 3.2853 9 0.177140 -0.054339 0.1445 3.2851 10 0.109743 -0.048708 0.1357 3.2764 11 -0.047042 -0.010266 0.0179 3.1595 12 -0.047046 -0.010274 0.0179 3.1595 13 -0.048374 -0.010278 0.0182 3.1598 14 -0.174756 -0.008536 0.0058 3.1474 Permutation of states 1 14 11 12 13 3 4 6 2 5 10 9 8 7 and again: Score / abs.part.norm 1 -4.4611416148669090 2.4030277245360029E-014 T 2 3.2416015386964889 5.8211263257011850E-003 F 3 3.2404626120167905 1.7914314540876546E-002 F 4 3.2411769193963527 1.7914742578907510E-002 F 5 3.2422223898810096 1.8225161259401490E-002 F 6 3.2412542972164258 9.9193383247677888E-002 F 7 3.2855078391976882 9.9914770167575453E-002 F 8 3.2852773204486434 9.9992921051786754E-002 F 9 3.2851379075424965 0.10034364664692880 F 10 3.2764477238922560 0.10097078823783995 F 11 3.1595050521297314 0.13567854757937309 F 12 3.1595054800304361 0.14453937654415935 F 13 3.1598157973826382 0.14468170488228094 F 14 3.1474137141662162 0.14491705688680351 F *********************** SCF CYCLE ITER # 3 ************************ Re(etot) = -1.44140956E+01 abs_ev = 6.39E-01 rel_ev = 7.85E-02 Im(etot) = -3.83248725E-02 abs_dens = 1.50E+00 rel_dens = 3.75E-01 Matrix vector products: 300 Converged eigenvectors: 14 Eigenvalues [H] #st Spin Eigenvalue Im(Eigenvalue) Occupation Error 1 -- -3.896038 -0.075687 2.000000 (1.3E-06) 2 -- -0.174756 -0.008536 2.000000 (4.4E-05) 3 -- -0.047042 -0.010266 0.000000 (8.0E-05) 4 -- -0.047046 -0.010274 0.000000 (7.6E-05) 5 -- -0.048374 -0.010278 0.000000 (7.0E-05) 6 -- 0.138156 -0.034476 0.000000 (3.6E-04) 7 -- 0.137775 -0.034426 0.000000 (3.4E-04) 8 -- 0.139923 -0.034805 0.000000 (2.9E-04) 9 -- 0.138009 -0.034487 0.000000 (2.3E-04) 10 -- 0.139791 -0.034787 0.000000 (1.9E-04) 11 -- 0.109743 -0.048708 0.000000 (4.1E-04) 12 -- 0.177140 -0.054339 0.000000 (4.4E-04) 13 -- 0.177459 -0.054219 0.000000 (7.0E-04) 14 -- 0.177697 -0.054754 0.000000 (4.8E-04) Elapsed time for SCF step 3: 1761.52 ********************************************************************** *********************************************** *********** 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 -0.3889386698949095E+01 0.1000000000000000E+01 0.3051574185979871E+02 1 1 -0.3889388361175660E+01 0.2773464694161542E-06 0.2441354312679046E+00 2 1 -0.3889388398147296E+01 0.9410835366932184E-08 0.2441355145462458E+00 3 1 -0.3889388398774113E+01 0.3994808352609553E-09 0.2441355155922603E+00 4 1 -0.3889388398756188E+01 0.1816496796218755E-10 0.2441355155345286E+00 5 1 -0.3889388398753195E+01 0.8455563029873263E-12 0.2441355175403425E+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 ( -3.8893883987531952 , -3.0616282871205179E-002) Relative error on the Trace 8.4555630298732630E-013 Eigenvalues/Max(right/left Residuals) 1 ( -3.8893883987531952 , -3.0616282871205179E-002) 2.3414038943899093E-006 Partial norm 1 ( -3.5895618133899670E-014, 3.9668414659766505E-014) 2 ( 9.4335710726667119E-002, -2.8665460118461952E-003) 3 ( 9.3228487135685142E-002, -2.5467086821421010E-003) 4 ( 9.3833822962622562E-002, -2.8301345249548528E-003) 5 ( 9.4670658462660998E-002, -2.8672701343981774E-003) 6 ( 9.3784573733399990E-002, -2.6426590005727102E-003) 7 ( 0.13822431701275278 , -5.4808251907954584E-003) 8 ( 0.13828024115019788 , -5.4446570482803349E-003) 9 ( 0.13871387909796551 , -5.4876899733264312E-003) 10 ( 0.12829546776149145 , -1.2680117655719737E-002) 11 ( 1.1862105458842325E-002, -3.6931439539317715E-003) 12 ( 1.1863523337536312E-002, -3.6915334735714736E-003) 13 ( 1.2038185545321971E-002, -3.7614154151314225E-003) 14 ( 3.3568256681098885E-003, -2.3383645389697416E-003) state Re(eps) Im(eps) bnorm^2 score 1 -3.889388 -0.030616 0.0000 -4.4607 2 0.135357 -0.030965 0.0944 3.2357 3 0.135481 -0.031021 0.0933 3.2346 4 0.135228 -0.030937 0.0939 3.2352 5 0.136229 -0.031101 0.0947 3.2360 6 0.136332 -0.031141 0.0938 3.2351 7 0.163165 -0.048770 0.1383 3.2791 8 0.163263 -0.048723 0.1384 3.2791 9 0.163691 -0.049014 0.1388 3.2795 10 0.102245 -0.043723 0.1289 3.2698 11 -0.071016 -0.006181 0.0124 3.1540 12 -0.071017 -0.006183 0.0124 3.1540 13 -0.071233 -0.006240 0.0126 3.1542 14 -0.202079 -0.004848 0.0041 3.1457 Permutation of states 1 14 11 12 13 3 6 4 2 5 10 7 8 9 and again: Score / abs.part.norm 1 -4.4607299852152975 5.3498397385659364E-014 T 2 3.2356931688727220 4.0909934347530515E-003 F 3 3.2345869183150531 1.2423721591421778E-002 F 4 3.2351948244965896 1.2424596788900934E-002 F 5 3.2360250181169099 1.2612143241685258E-002 F 6 3.2351406074578830 9.3263264679724289E-002 F 7 3.2790532048002272 9.3821798730086434E-002 F 8 3.2791066345065869 9.3876493294168875E-002 F 9 3.2795334328361756 9.4379253039762134E-002 F 10 3.2698060171565677 9.4714068710922861E-002 F 11 3.1540157360446566 0.12892056636511798 F 12 3.1540166111070613 0.13833293627482227 F 13 3.1542041281735740 0.13838738881462526 F 14 3.1456836242021766 0.13882238650753825 F *********************** SCF CYCLE ITER # 4 ************************ Re(etot) = -1.43848679E+01 abs_ev = 4.13E-02 rel_ev = 5.05E-03 Im(etot) = -3.15503443E-02 abs_dens = 6.10E-01 rel_dens = 1.52E-01 Matrix vector products: 300 Converged eigenvectors: 14 Eigenvalues [H] #st Spin Eigenvalue Im(Eigenvalue) Occupation Error 1 -- -3.889388 -0.030616 2.000000 (2.3E-06) 2 -- -0.202079 -0.004848 2.000000 (2.6E-05) 3 -- -0.071016 -0.006181 0.000000 (5.8E-05) 4 -- -0.071017 -0.006183 0.000000 (5.2E-05) 5 -- -0.071233 -0.006240 0.000000 (5.6E-05) 6 -- 0.135481 -0.031021 0.000000 (2.2E-04) 7 -- 0.136332 -0.031141 0.000000 (2.1E-04) 8 -- 0.135228 -0.030937 0.000000 (2.3E-04) 9 -- 0.135357 -0.030965 0.000000 (1.9E-04) 10 -- 0.136229 -0.031101 0.000000 (1.9E-04) 11 -- 0.102245 -0.043723 0.000000 (1.9E-04) 12 -- 0.163165 -0.048770 0.000000 (2.7E-04) 13 -- 0.163263 -0.048723 0.000000 (4.2E-04) 14 -- 0.163691 -0.049014 0.000000 (3.1E-04) Elapsed time for SCF step 4: 1492.42 ********************************************************************** *********************************************** *********** 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 -0.3871433048224084E+01 0.1000000000000000E+01 0.3108772146558385E+02 1 1 -0.3871433271298950E+01 0.3227615795520503E-07 0.2487029974298221E+00 2 1 -0.3871433276854970E+01 0.1068889044096063E-08 0.2487030039594432E+00 3 1 -0.3871433276993960E+01 0.4429770034277021E-10 0.2487030043355867E+00 4 1 -0.3871433276995523E+01 0.1967642893583149E-11 0.2487030043369347E+00 5 1 -0.3871433276995376E+01 0.8938330923003354E-13 0.2487030064412530E+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 ( -3.8714332769953756 , -1.6835283284112171E-002) Relative error on the Trace 8.9383309230033541E-014 Eigenvalues/Max(right/left Residuals) 1 ( -3.8714332769953756 , -1.6835283284112171E-002) 9.0661693185623759E-007 Partial norm 1 ( -1.3777278738759033E-014, 1.2098896647399552E-014) 2 ( 9.1804136150453700E-002, -2.7741905753514628E-003) 3 ( 9.1869288612689670E-002, -2.8027922902789716E-003) 4 ( 9.1040743001883931E-002, -2.5251025939034611E-003) 5 ( 9.2090677273194282E-002, -2.8802910117945628E-003) 6 ( 9.1308698479221684E-002, -2.6399539622495635E-003) 7 ( 0.13606468191529167 , -6.0224276931319636E-003) 8 ( 0.13608652205759306 , -6.0065475578554703E-003) 9 ( 0.13635947175944740 , -5.9931022781436489E-003) 10 ( 0.12648806551487848 , -1.2958766163117374E-002) 11 ( 1.0870552152277509E-002, -3.4683583931627471E-003) 12 ( 1.0871551652403902E-002, -3.4671377696784823E-003) 13 ( 1.0953573211170914E-002, -3.4985901052028332E-003) 14 ( 3.0882186560641264E-003, -2.1729411043949682E-003) state Re(eps) Im(eps) bnorm^2 score 1 -3.871433 -0.016835 0.0000 -4.4596 2 0.138516 -0.029976 0.0918 3.2332 3 0.138463 -0.029967 0.0919 3.2332 4 0.138627 -0.030034 0.0911 3.2324 5 0.138921 -0.030026 0.0921 3.2335 6 0.139015 -0.030071 0.0913 3.2327 7 0.164235 -0.047311 0.1362 3.2770 8 0.164260 -0.047295 0.1362 3.2770 9 0.164482 -0.047415 0.1365 3.2772 10 0.104625 -0.042396 0.1272 3.2681 11 -0.073283 -0.004903 0.0114 3.1530 12 -0.073283 -0.004904 0.0114 3.1530 13 -0.073326 -0.004928 0.0115 3.1531 14 -0.204884 -0.003581 0.0038 3.1454 Permutation of states 1 14 11 12 13 4 6 2 3 5 10 7 8 9 and again: Score / abs.part.norm 1 -4.4596118095532304 1.8335667687049682E-014 T 2 3.2331817338191233 3.7760783242448432E-003 F 3 3.2332471719057949 1.1410451964703574E-002 F 4 3.2324178356469546 1.1411033241771626E-002 F 5 3.2334689697385861 1.1498734661548819E-002 F 6 3.2326866987084779 9.1075754344637827E-002 F 7 3.2769576508213341 9.1346854214538864E-002 F 8 3.2769783837966528 9.1846042634832176E-002 F 9 3.2772455109073859 9.1912033133992418E-002 F 10 3.2680641544575795 9.2135709238862690E-002 F 11 3.1530026103855953 0.12715014879333231 F 12 3.1530031915869881 0.13619789756097009 F 13 3.1530908815005323 0.13621901518986451 F 14 3.1453687139667839 0.13649110891714458 F *********************** SCF CYCLE ITER # 5 ************************ Re(etot) = -1.43825977E+01 abs_ev = 3.03E-02 rel_ev = 3.72E-03 Im(etot) = -3.08522177E-02 abs_dens = 2.54E-01 rel_dens = 6.34E-02 Matrix vector products: 300 Converged eigenvectors: 14 Eigenvalues [H] #st Spin Eigenvalue Im(Eigenvalue) Occupation Error 1 -- -3.871433 -0.016835 2.000000 (9.1E-07) 2 -- -0.204884 -0.003581 2.000000 (4.8E-06) 3 -- -0.073283 -0.004903 0.000000 (1.3E-05) 4 -- -0.073283 -0.004904 0.000000 (1.2E-05) 5 -- -0.073326 -0.004928 0.000000 (1.5E-05) 6 -- 0.138627 -0.030034 0.000000 (8.6E-05) 7 -- 0.139015 -0.030071 0.000000 (9.1E-05) 8 -- 0.138516 -0.029976 0.000000 (7.7E-05) 9 -- 0.138463 -0.029967 0.000000 (9.3E-05) 10 -- 0.138921 -0.030026 0.000000 (8.0E-05) 11 -- 0.104625 -0.042396 0.000000 (6.3E-05) 12 -- 0.164235 -0.047311 0.000000 (1.0E-04) 13 -- 0.164260 -0.047295 0.000000 (1.9E-04) 14 -- 0.164482 -0.047415 0.000000 (1.2E-04) Elapsed time for SCF step 5: 1486.92 ********************************************************************** *********************************************** *********** 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 -0.3862882811235684E+01 0.1000000000000000E+01 0.3136378163655144E+02 1 1 -0.3862882836344367E+01 0.3327138787637223E-08 0.2509103860328308E+00 2 1 -0.3862882836999156E+01 0.1089430878146744E-09 0.2509103889220340E+00 3 1 -0.3862882837017466E+01 0.4460383685865635E-11 0.2509103895069195E+00 4 1 -0.3862882837017815E+01 0.1951141235352049E-12 0.2509104044590816E+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 ( -3.8628828370178150 , -1.2942457558054593E-002) Relative error on the Trace 1.9511412353520493E-013 Eigenvalues/Max(right/left Residuals) 1 ( -3.8628828370178150 , -1.2942457558054593E-002) 1.1834551536732837E-006 Partial norm 1 ( -1.3748135569247784E-014, 1.8363877180651494E-014) 2 ( 9.0981146214704947E-002, -2.8096403073587226E-003) 3 ( 9.1471291131083723E-002, -2.8743943915457075E-003) 4 ( 9.0503238257024110E-002, -2.6295203000554373E-003) 5 ( 9.1023611507099839E-002, -2.9915955970157273E-003) 6 ( 9.0529413271813505E-002, -2.7567399339939957E-003) 7 ( 0.13569090164566289 , -6.1886316768617706E-003) 8 ( 0.13570131988171871 , -6.1805608836983505E-003) 9 ( 0.13585204038676352 , -6.1629184536751641E-003) 10 ( 1.0603602680306905E-002, -3.4220552492520862E-003) 11 ( 1.0604049226989301E-002, -3.4214111193374953E-003) 12 ( 1.0639613511252300E-002, -3.4356976071859436E-003) 13 ( 0.12614386473438485 , -1.3042920857750086E-002) 14 ( 3.0126576261789648E-003, -2.1317995443468000E-003) state Re(eps) Im(eps) bnorm^2 score 1 -3.862883 -0.012942 0.0000 -4.4591 2 0.140790 -0.029665 0.0910 3.2324 3 0.140742 -0.029652 0.0915 3.2329 4 0.140874 -0.029713 0.0905 3.2319 5 0.140974 -0.029671 0.0911 3.2324 6 0.141054 -0.029716 0.0906 3.2319 7 0.166030 -0.046897 0.1358 3.2766 8 0.166038 -0.046891 0.1358 3.2766 9 0.166129 -0.046939 0.1360 3.2768 10 -0.072631 -0.004565 0.0111 3.1527 11 -0.072631 -0.004566 0.0111 3.1527 12 -0.072644 -0.004574 0.0112 3.1528 13 0.106738 -0.041999 0.1268 3.2677 14 -0.204391 -0.003257 0.0037 3.1453 Permutation of states 1 14 10 11 12 4 6 2 5 3 13 7 8 9 and again: Score / abs.part.norm 1 -4.4590758962711394 2.2939991646390562E-014 T 2 3.2323670214814233 3.6906199031939741E-003 F 3 3.2328548810127535 1.1142120620902717E-002 F 4 3.2318878812346696 1.1142347780245358E-002 F 5 3.2324148652921183 1.1180581099247289E-002 F 6 3.2319175845716877 9.0541429809872537E-002 F 7 3.2765983550813811 9.0571376727984432E-002 F 8 3.2766082131559893 9.1024518923190439E-002 F 9 3.2767552606173447 9.1072759352132965E-002 F 10 3.1527343131586387 9.1516442480603588E-002 F 11 3.1527345402897828 0.12681637273880811 F 12 3.1527727688463321 0.13583195482449928 F 13 3.2677356750536912 0.13584199479718209 F 14 3.1452832567368789 0.13599175872498112 F *********************** SCF CYCLE ITER # 6 ************************ Re(etot) = -1.43824383E+01 abs_ev = 1.81E-02 rel_ev = 2.22E-03 Im(etot) = -3.07992647E-02 abs_dens = 1.05E-01 rel_dens = 2.64E-02 Matrix vector products: 300 Converged eigenvectors: 14 Eigenvalues [H] #st Spin Eigenvalue Im(Eigenvalue) Occupation Error 1 -- -3.862883 -0.012942 2.000000 (1.2E-06) 2 -- -0.204391 -0.003257 2.000000 (2.0E-06) 3 -- -0.072631 -0.004565 0.000000 (5.8E-06) 4 -- -0.072631 -0.004566 0.000000 (5.3E-06) 5 -- -0.072644 -0.004574 0.000000 (8.3E-06) 6 -- 0.140874 -0.029713 0.000000 (3.9E-05) 7 -- 0.141054 -0.029716 0.000000 (4.5E-05) 8 -- 0.140790 -0.029665 0.000000 (4.1E-05) 9 -- 0.140974 -0.029671 0.000000 (4.1E-05) 10 -- 0.140742 -0.029652 0.000000 (4.2E-05) 11 -- 0.106738 -0.041999 0.000000 (2.7E-05) 12 -- 0.166030 -0.046897 0.000000 (5.5E-05) 13 -- 0.166038 -0.046891 0.000000 (1.1E-04) 14 -- 0.166129 -0.046939 0.000000 (6.5E-05) Elapsed time for SCF step 6: 1277.78 ********************************************************************** *********************************************** *********** 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 -0.3859484981736272E+01 0.1000000000000000E+01 0.3147432905602788E+02 1 1 -0.3859484984375153E+01 0.3299038556254584E-09 0.2517946348557453E+00 2 1 -0.3859484984445824E+01 0.1074922257461462E-10 0.2517946360451984E+00 3 1 -0.3859484984447905E+01 0.4372739462047794E-12 0.2517946380976700E+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 ( -3.8594849844479051 , -1.1844435053588263E-002) Relative error on the Trace 4.3727394620477935E-013 Eigenvalues/Max(right/left Residuals) 1 ( -3.8594849844479051 , -1.1844435053588263E-002) 1.6080234281465098E-006 Partial norm 1 ( -1.0660315833199486E-014, 2.7220015958527493E-014) 2 ( 9.0277466752718818E-002, -2.8590676707248614E-003) 3 ( 9.0388271908591139E-002, -2.8697085031753489E-003) 4 ( 9.1043820992110516E-002, -2.8776078666319272E-003) 5 ( 9.0248109350753725E-002, -2.8349318476555249E-003) 6 ( 9.1255844441343839E-002, -2.9070603391597232E-003) 7 ( 0.13562604494487510 , -6.2399743526617892E-003) 8 ( 0.13563176364147361 , -6.2349666997658197E-003) 9 ( 0.13571580843345274 , -6.2218232948214091E-003) 10 ( 1.0533899242182015E-002, -3.4201627095676781E-003) 11 ( 1.0519388199183589E-002, -3.4137332430711834E-003) 12 ( 1.0519586778998233E-002, -3.4134247826852755E-003) 13 ( 0.12606324094453708 , -1.3074111540507149E-002) 14 ( 2.9872735774068818E-003, -2.1201572868638978E-003) state Re(eps) Im(eps) bnorm^2 score 1 -3.859485 -0.011844 0.0000 -4.4589 2 0.142054 -0.029584 0.0903 3.2317 3 0.142089 -0.029550 0.0904 3.2318 4 0.141978 -0.029549 0.0911 3.2324 5 0.142143 -0.029582 0.0903 3.2316 6 0.141934 -0.029536 0.0913 3.2326 7 0.167102 -0.046763 0.1358 3.2765 8 0.167105 -0.046760 0.1358 3.2765 9 0.167140 -0.046780 0.1359 3.2766 10 -0.071987 -0.004477 0.0111 3.1527 11 -0.071981 -0.004473 0.0111 3.1527 12 -0.071982 -0.004473 0.0111 3.1527 13 0.107898 -0.041863 0.1267 3.2677 14 -0.203805 -0.003176 0.0037 3.1453 Permutation of states 1 14 11 12 10 5 2 3 4 6 13 7 8 9 and again: Score / abs.part.norm 1 -4.4588623122361986 2.9233056672986746E-014 T 2 3.2316709538801414 3.6631776297792870E-003 F 3 3.2317811405845891 1.1059435009980042E-002 F 4 3.2324312556615276 1.1059528685614248E-002 F 5 3.2316410936993787 1.1075222174040580E-002 F 6 3.2326423509439897 9.0292624726311138E-002 F 7 3.2765370464314159 9.0322728431076721E-002 F 8 3.2765424297974923 9.0433815166200984E-002 F 9 3.2766242737201288 9.1089285691993246E-002 F 10 3.1526674229662239 9.1302136582438534E-002 F 11 3.1526516377356297 0.12673939052249711 F 12 3.1526517313998075 0.13576951553022187 F 13 3.2676599105719930 0.13577499813383814 F 14 3.1452558148344689 0.13585835176336281 F *********************** SCF CYCLE ITER # 7 ************************ Re(etot) = -1.43824336E+01 abs_ev = 7.97E-03 rel_ev = 9.81E-04 Im(etot) = -3.07973902E-02 abs_dens = 4.38E-02 rel_dens = 1.09E-02 Matrix vector products: 300 Converged eigenvectors: 14 Eigenvalues [H] #st Spin Eigenvalue Im(Eigenvalue) Occupation Error 1 -- -3.859485 -0.011844 2.000000 (1.6E-06) 2 -- -0.203805 -0.003176 2.000000 (1.2E-06) 3 -- -0.071981 -0.004473 0.000000 (3.6E-06) 4 -- -0.071982 -0.004473 0.000000 (3.5E-06) 5 -- -0.071987 -0.004477 0.000000 (5.4E-06) 6 -- 0.142143 -0.029582 0.000000 (2.6E-05) 7 -- 0.142054 -0.029584 0.000000 (2.1E-05) 8 -- 0.142089 -0.029550 0.000000 (2.6E-05) 9 -- 0.141978 -0.029549 0.000000 (2.5E-05) 10 -- 0.141934 -0.029536 0.000000 (2.4E-05) 11 -- 0.107898 -0.041863 0.000000 (1.4E-05) 12 -- 0.167102 -0.046763 0.000000 (3.6E-05) 13 -- 0.167105 -0.046760 0.000000 (6.8E-05) 14 -- 0.167140 -0.046780 0.000000 (4.2E-05) Elapsed time for SCF step 7: 1033.12 ********************************************************************** *********************************************** *********** 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 -0.3858191306447690E+01 0.1000000000000000E+01 0.3151654424413333E+02 1 1 -0.3858191306714613E+01 0.3205929920110807E-10 0.2521323536831936E+00 2 1 -0.3858191306721864E+01 0.1040993514641615E-11 0.2521323551386103E+00 3 1 -0.3858191306722073E+01 0.4160497386141974E-13 0.2521323576955578E+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 ( -3.8581913067220728 , -1.1525506290370316E-002) Relative error on the Trace 4.1604973861419740E-014 Eigenvalues/Max(right/left Residuals) 1 ( -3.8581913067220728 , -1.1525506290370316E-002) 7.3130048895718552E-007 Partial norm 1 ( -9.6291156227297764E-015, 9.3759718412115985E-015) 2 ( 9.0122394877969456E-002, -2.8837690294281873E-003) 3 ( 9.0103297505726501E-002, -2.9112354515590032E-003) 4 ( 9.0111771040250019E-002, -2.8874476275601657E-003) 5 ( 9.1112967892272315E-002, -2.9315553601423072E-003) 6 ( 9.1138904591203135E-002, -2.9363106949356881E-003) 7 ( 0.13561049738392844 , -6.2634744926316609E-003) 8 ( 0.13561369771641565 , -6.2603158822187033E-003) 9 ( 0.13565331297764530 , -6.2523550759073752E-003) 10 ( 1.0490980801587972E-002, -3.4123727209244524E-003) 11 ( 1.0490893155569272E-002, -3.4125148459291758E-003) 12 ( 1.0497300266342876E-002, -3.4154900188338474E-003) 13 ( 0.12603523613123005 , -1.3091354143983156E-002) 14 ( 2.9782770127431365E-003, -2.1165031118019410E-003) state Re(eps) Im(eps) bnorm^2 score 1 -3.858191 -0.011526 0.0000 -4.4588 2 0.142633 -0.029512 0.0902 3.2315 3 0.142620 -0.029527 0.0902 3.2315 4 0.142662 -0.029527 0.0902 3.2315 5 0.142527 -0.029497 0.0912 3.2325 6 0.142501 -0.029489 0.0912 3.2325 7 0.167635 -0.046713 0.1358 3.2765 8 0.167636 -0.046712 0.1358 3.2765 9 0.167649 -0.046720 0.1358 3.2766 10 -0.071609 -0.004443 0.0110 3.1526 11 -0.071609 -0.004443 0.0110 3.1526 12 -0.071611 -0.004445 0.0110 3.1526 13 0.108458 -0.041810 0.1267 3.2676 14 -0.203458 -0.003151 0.0037 3.1452 Permutation of states 1 14 11 10 12 3 4 2 5 6 13 7 8 9 and again: Score / abs.part.norm 1 -4.4587809008882697 1.3439818289065200E-014 T 2 3.2315179922275741 3.6537267805490711E-003 F 3 3.2314999342121031 1.1031957975593327E-002 F 4 3.2315075762387959 1.1031997360668500E-002 F 5 3.2325015036696092 1.1038971190763922E-002 F 6 3.2325273649881465 9.0150316212755863E-002 F 7 3.2765228590167097 9.0158020352114787E-002 F 8 3.2765258550329821 9.0168521016792458E-002 F 9 3.2765643516921759 9.1160117019274525E-002 F 10 3.1526242034335197 9.1186193311167577E-002 F 11 3.1526241640532375 0.12671331540125569 F 12 3.1526311764144324 0.13575506662160464 F 13 3.2676342475872158 0.13575811785401462 F 14 3.1452463641117299 0.13579732422182042 F *********************** SCF CYCLE ITER # 8 ************************ Re(etot) = -1.43824352E+01 abs_ev = 3.28E-03 rel_ev = 4.04E-04 Im(etot) = -3.07977899E-02 abs_dens = 1.82E-02 rel_dens = 4.55E-03 Matrix vector products: 300 Converged eigenvectors: 14 Eigenvalues [H] #st Spin Eigenvalue Im(Eigenvalue) Occupation Error 1 -- -3.858191 -0.011526 2.000000 (7.3E-07) 2 -- -0.203458 -0.003151 2.000000 (5.1E-07) 3 -- -0.071609 -0.004443 0.000000 (1.9E-06) 4 -- -0.071609 -0.004443 0.000000 (1.9E-06) 5 -- -0.071611 -0.004445 0.000000 (2.6E-06) 6 -- 0.142620 -0.029527 0.000000 (1.1E-05) 7 -- 0.142662 -0.029527 0.000000 (1.4E-05) 8 -- 0.142633 -0.029512 0.000000 (1.4E-05) 9 -- 0.142527 -0.029497 0.000000 (1.2E-05) 10 -- 0.142501 -0.029489 0.000000 (1.3E-05) 11 -- 0.108458 -0.041810 0.000000 (7.5E-06) 12 -- 0.167635 -0.046713 0.000000 (2.4E-05) 13 -- 0.167636 -0.046712 0.000000 (4.4E-05) 14 -- 0.167649 -0.046720 0.000000 (2.7E-05) Elapsed time for SCF step 8: 1051.08 ********************************************************************** *********************************************** *********** 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 -0.3857702805997288E+01 0.1000000000000000E+01 0.3153250220966246E+02 1 1 -0.3857702806023074E+01 0.2995076326864236E-11 0.2522600159748361E+00 2 1 -0.3857702806023770E+01 0.9580866783570577E-13 0.2522600176400165E+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 ( -3.8577028060237701 , -1.1429165912608705E-002) Relative error on the Trace 9.5808667835705767E-014 Eigenvalues/Max(right/left Residuals) 1 ( -3.8577028060237701 , -1.1429165912608705E-002) 8.3589079609021587E-007 Partial norm 1 ( -8.5696265465080530E-015, 1.1449520460525202E-014) 2 ( 9.0055260575469934E-002, -2.9121724118446866E-003) 3 ( 9.0052518125400757E-002, -2.9229662393380146E-003) 4 ( 9.0062019800901366E-002, -2.9114223269150019E-003) 5 ( 9.1098889796824803E-002, -2.9475268099947594E-003) 6 ( 9.1096417229492702E-002, -2.9512304561250943E-003) 7 ( 0.13561619298066832 , -6.2686436472538113E-003) 8 ( 0.13561422556665997 , -6.2709957015767426E-003) 9 ( 0.13563849046841767 , -6.2640437207145726E-003) 10 ( 1.0480988459576424E-002, -3.4126394811025565E-003) 11 ( 1.0480948782324622E-002, -3.4127048395460905E-003) 12 ( 1.0483199312340043E-002, -3.4141537877646387E-003) 13 ( 0.12603094752889202 , -1.3098094579897570E-002) 14 ( 2.9748942102969444E-003, -2.1153194496623591E-003) state Re(eps) Im(eps) bnorm^2 score 1 -3.857703 -0.011429 0.0000 -4.4588 2 0.142883 -0.029496 0.0901 3.2315 3 0.142878 -0.029503 0.0901 3.2314 4 0.142897 -0.029503 0.0901 3.2315 5 0.142770 -0.029473 0.0911 3.2325 6 0.142757 -0.029470 0.0911 3.2325 7 0.167883 -0.046693 0.1358 3.2765 8 0.167882 -0.046694 0.1358 3.2765 9 0.167887 -0.046697 0.1358 3.2766 10 -0.071424 -0.004432 0.0110 3.1526 11 -0.071424 -0.004432 0.0110 3.1526 12 -0.071425 -0.004432 0.0110 3.1526 13 0.108713 -0.041789 0.1267 3.2676 14 -0.203284 -0.003142 0.0037 3.1452 Permutation of states 1 14 11 10 12 3 2 4 6 5 13 8 7 9 and again: Score / abs.part.norm 1 -4.4587501461526973 1.4301399159613745E-014 T 2 3.2314523392300232 3.6502838158940665E-003 F 3 3.2314499669918986 1.1022560578176618E-002 F 4 3.2314590164732202 1.1022578070385989E-002 F 5 3.2324880596540626 1.1025149155850653E-002 F 6 3.2324857276015679 9.0099943131846327E-002 F 7 3.2765286798518392 9.0102334628310812E-002 F 8 3.2765268567631938 9.0109066084293699E-002 F 9 3.2765503419560429 9.1144209872349960E-002 F 10 3.1526147852884940 9.1146561298326934E-002 F 11 3.1526147677984095 0.12670974633647672 F 12 3.1526173560615440 0.13575913804652018 F 13 3.2676307349211431 0.13576099473613962 F 14 3.1452429211929935 0.13578305616050204 F *********************** SCF CYCLE ITER # 9 ************************ Re(etot) = -1.43824357E+01 abs_ev = 1.33E-03 rel_ev = 1.63E-04 Im(etot) = -3.07979302E-02 abs_dens = 7.56E-03 rel_dens = 1.89E-03 Matrix vector products: 300 Converged eigenvectors: 14 Eigenvalues [H] #st Spin Eigenvalue Im(Eigenvalue) Occupation Error 1 -- -3.857703 -0.011429 2.000000 (8.4E-07) 2 -- -0.203284 -0.003142 2.000000 (4.5E-07) 3 -- -0.071424 -0.004432 0.000000 (1.4E-06) 4 -- -0.071424 -0.004432 0.000000 (1.4E-06) 5 -- -0.071425 -0.004432 0.000000 (1.8E-06) 6 -- 0.142878 -0.029503 0.000000 (7.2E-06) 7 -- 0.142883 -0.029496 0.000000 (9.3E-06) 8 -- 0.142897 -0.029503 0.000000 (8.6E-06) 9 -- 0.142757 -0.029470 0.000000 (8.0E-06) 10 -- 0.142770 -0.029473 0.000000 (7.1E-06) 11 -- 0.108713 -0.041789 0.000000 (4.7E-06) 12 -- 0.167882 -0.046694 0.000000 (1.7E-05) 13 -- 0.167883 -0.046693 0.000000 (3.2E-05) 14 -- 0.167887 -0.046697 0.000000 (1.9E-05) Elapsed time for SCF step 9: 818.75 ********************************************************************** *********************************************** *********** 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 -0.3857517996483947E+01 0.1000000000000000E+01 0.3153854132125842E+02 1 1 -0.3857517996486367E+01 0.2743471841025498E-12 0.2523083295727428E+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 ( -3.8575179964863673 , -1.1398925387117467E-002) Relative error on the Trace 2.7434718410254984E-013 Eigenvalues/Max(right/left Residuals) 1 ( -3.8575179964863673 , -1.1398925387117467E-002) 1.0454572366089698E-006 Partial norm 1 ( -6.9842493961168795E-015, 1.3445991279852206E-014) 2 ( 9.0035353976449517E-002, -2.9236960547389503E-003) 3 ( 9.0035202507831216E-002, -2.9287753862291153E-003) 4 ( 9.0042078144668761E-002, -2.9218101052615256E-003) 5 ( 9.1084859108327809E-002, -2.9553155215040847E-003) 6 ( 9.1080117792017787E-002, -2.9584135086941992E-003) 7 ( 0.13561931996564819 , -6.2715468073149599E-003) 8 ( 0.13561805462198653 , -6.2734741845210107E-003) 9 ( 0.13563445113500552 , -6.2684969124358310E-003) 10 ( 1.0477453594193966E-002, -3.4129282153992917E-003) 11 ( 1.0477471929062605E-002, -3.4128976151189096E-003) 12 ( 1.0477813733509152E-002, -3.4137050328099960E-003) 13 ( 0.12603076827068949 , -1.3100699298340726E-002) 14 ( 2.9736240059492769E-003, -2.1149127855281608E-003) state Re(eps) Im(eps) bnorm^2 score 1 -3.857518 -0.011399 0.0000 -4.4587 2 0.142993 -0.029490 0.0901 3.2314 3 0.142991 -0.029493 0.0901 3.2314 4 0.143000 -0.029493 0.0901 3.2314 5 0.142876 -0.029463 0.0911 3.2325 6 0.142870 -0.029461 0.0911 3.2325 7 0.167993 -0.046685 0.1358 3.2765 8 0.167992 -0.046686 0.1358 3.2765 9 0.167994 -0.046687 0.1358 3.2765 10 -0.071338 -0.004427 0.0110 3.1526 11 -0.071338 -0.004427 0.0110 3.1526 12 -0.071338 -0.004427 0.0110 3.1526 13 0.108825 -0.041780 0.1267 3.2676 14 -0.203202 -0.003139 0.0036 3.1452 Permutation of states 1 14 10 11 12 2 3 4 6 5 13 8 7 9 and again: Score / abs.part.norm 1 -4.4587385091211029 1.5151713471585336E-014 T 2 3.2314329734898850 3.6490129924608805E-003 F 3 3.2314329869878513 1.1019306367551301E-002 F 4 3.2314395793207873 1.1019314323295221E-002 F 5 3.2324744019966491 1.1019889413471684E-002 F 6 3.2324698018983229 9.0082811702816318E-002 F 7 3.2765318786223028 9.0082825310317388E-002 F 8 3.2765307249423090 9.0089471143424096E-002 F 9 3.2765465817650798 9.1128151893343362E-002 F 10 3.1526115139829960 9.1132790194394742E-002 F 11 3.1526115219377737 0.12670983731741500 F 12 3.1526120969581246 0.13576307752034783 F 13 3.2676308244644305 0.13576425246470886 F 14 3.1452416503864877 0.13577922664470959 F *********************** SCF CYCLE ITER # 10 ************************ Re(etot) = -1.43824358E+01 abs_ev = 5.33E-04 rel_ev = 6.56E-05 Im(etot) = -3.07979614E-02 abs_dens = 3.14E-03 rel_dens = 7.84E-04 Matrix vector products: 300 Converged eigenvectors: 14 Eigenvalues [H] #st Spin Eigenvalue Im(Eigenvalue) Occupation Error 1 -- -3.857518 -0.011399 2.000000 (1.0E-06) 2 -- -0.203202 -0.003139 2.000000 (4.6E-07) 3 -- -0.071338 -0.004427 0.000000 (1.2E-06) 4 -- -0.071338 -0.004427 0.000000 (1.2E-06) 5 -- -0.071338 -0.004427 0.000000 (1.5E-06) 6 -- 0.142993 -0.029490 0.000000 (7.0E-06) 7 -- 0.142991 -0.029493 0.000000 (5.3E-06) 8 -- 0.143000 -0.029493 0.000000 (6.3E-06) 9 -- 0.142870 -0.029461 0.000000 (6.0E-06) 10 -- 0.142876 -0.029463 0.000000 (5.1E-06) 11 -- 0.108825 -0.041780 0.000000 (3.5E-06) 12 -- 0.167992 -0.046686 0.000000 (1.3E-05) 13 -- 0.167993 -0.046685 0.000000 (2.6E-05) 14 -- 0.167994 -0.046687 0.000000 (1.6E-05) Elapsed time for SCF step 10: 561.34 ********************************************************************** *********************************************** *********** 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 -0.3857447484646293E+01 0.1000000000000000E+01 0.3154084582169004E+02 1 1 -0.3857447484646543E+01 0.2775377503858155E-13 0.2523267636364577E+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 ( -3.8574474846465434 , -1.1389042723692067E-002) Relative error on the Trace 2.7753775038581546E-014 Eigenvalues/Max(right/left Residuals) 1 ( -3.8574474846465434 , -1.1389042723692067E-002) 5.7114571892130022E-007 Partial norm 1 ( -8.5058244136648701E-015, 6.7366658858441110E-015) 2 ( 9.0024160881658724E-002, -2.9308351056465225E-003) 3 ( 9.0024494358615800E-002, -2.9335392923142052E-003) 4 ( 9.0028591887355500E-002, -2.9290906653698040E-003) 5 ( 9.1069573063387477E-002, -2.9640159559349171E-003) 6 ( 9.1072885072404131E-002, -2.9617302985372280E-003) 7 ( 0.13562107933982739 , -6.2735091779853513E-003) 8 ( 0.13562029898898523 , -6.2750104111790996E-003) 9 ( 0.13563036329403544 , -6.2714228136559946E-003) 10 ( 1.0476113632792711E-002, -3.4129948078170484E-003) 11 ( 1.0476122058022048E-002, -3.4129802994049404E-003) 12 ( 1.0476065953669291E-002, -3.4134405014447969E-003) 13 ( 0.12603048209707723 , -1.3102333304309086E-002) 14 ( 2.9731632468039124E-003, -2.1147484000471769E-003) state Re(eps) Im(eps) bnorm^2 score 1 -3.857447 -0.011389 0.0000 -4.4587 2 0.143042 -0.029487 0.0901 3.2314 3 0.143041 -0.029488 0.0901 3.2314 4 0.143044 -0.029488 0.0901 3.2314 5 0.142920 -0.029458 0.0911 3.2325 6 0.142922 -0.029458 0.0911 3.2325 7 0.168041 -0.046682 0.1358 3.2765 8 0.168040 -0.046682 0.1358 3.2765 9 0.168041 -0.046683 0.1358 3.2765 10 -0.071299 -0.004424 0.0110 3.1526 11 -0.071299 -0.004424 0.0110 3.1526 12 -0.071299 -0.004425 0.0110 3.1526 13 0.108874 -0.041776 0.1267 3.2676 14 -0.203165 -0.003137 0.0036 3.1452 Permutation of states 1 14 10 11 12 2 3 4 5 6 13 8 7 9 and again: Score / abs.part.norm 1 -4.4587340688773214 1.0850424701991768E-014 T 2 3.2314221064806450 3.6485422414503682E-003 F 3 3.2314225244216348 1.1018052931683139E-002 F 4 3.2314264432123383 1.1018056448335267E-002 F 5 3.2324595300921244 1.1018145666242237E-002 F 6 3.2324627393825360 9.0071856519465962E-002 F 7 3.2765336933327394 9.0072277851201255E-002 F 8 3.2765329960460599 9.0076228436507977E-002 F 9 3.2765427048703897 9.1117794796267471E-002 F 10 3.1526102606992903 9.1121030732606426E-002 F 11 3.1526102642155158 0.12670972163034261 F 12 3.1526103534225931 0.13576539048491759 F 13 3.2676307106054066 0.13576610062422070 F 14 3.1452411796417445 0.13577527827767352 F *********************** SCF CYCLE ITER # 11 ************************ Re(etot) = -1.43824358E+01 abs_ev = 2.14E-04 rel_ev = 2.64E-05 Im(etot) = -3.07979675E-02 abs_dens = 1.30E-03 rel_dens = 3.26E-04 Matrix vector products: 300 Converged eigenvectors: 14 Eigenvalues [H] #st Spin Eigenvalue Im(Eigenvalue) Occupation Error 1 -- -3.857447 -0.011389 2.000000 (5.7E-07) 2 -- -0.203165 -0.003137 2.000000 (2.9E-07) 3 -- -0.071299 -0.004424 0.000000 (7.9E-07) 4 -- -0.071299 -0.004424 0.000000 (8.0E-07) 5 -- -0.071299 -0.004425 0.000000 (9.3E-07) 6 -- 0.143042 -0.029487 0.000000 (5.1E-06) 7 -- 0.143041 -0.029488 0.000000 (3.8E-06) 8 -- 0.143044 -0.029488 0.000000 (4.5E-06) 9 -- 0.142920 -0.029458 0.000000 (4.3E-06) 10 -- 0.142922 -0.029458 0.000000 (3.5E-06) 11 -- 0.108874 -0.041776 0.000000 (2.5E-06) 12 -- 0.168040 -0.046682 0.000000 (9.9E-06) 13 -- 0.168041 -0.046682 0.000000 (2.1E-05) 14 -- 0.168041 -0.046683 0.000000 (1.2E-05) Elapsed time for SCF step 11: 558.52 ********************************************************************** *********************************************** *********** 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 -0.3857420802285137E+01 0.1000000000000000E+01 0.3154171737242731E+02 1 1 -0.3857420802285147E+01 0.1281955748945903E-14 0.2523337390798257E+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 ( -3.8574208022851475 , -1.1385798382198949E-002) Relative error on the Trace 1.2819557489459028E-015 Eigenvalues/Max(right/left Residuals) 1 ( -3.8574208022851475 , -1.1385798382198949E-002) 4.9813722815286974E-007 Partial norm 1 ( -8.5479344520870026E-015, 4.6566641147451635E-015) 2 ( 9.0017475400458027E-002, -2.9356423188365054E-003) 3 ( 9.0017854906856085E-002, -2.9371547711251268E-003) 4 ( 9.0020098456105868E-002, -2.9343037302279333E-003) 5 ( 9.1063003477634172E-002, -2.9681526850853942E-003) 6 ( 9.1064954011012139E-002, -2.9665727489877015E-003) 7 ( 0.13562220642631045 , -6.2747765074650927E-003) 8 ( 0.13562177730777317 , -6.2758904589654725E-003) 9 ( 0.13562757389595095 , -6.2733783163022297E-003) 10 ( 1.0475539406879527E-002, -3.4130282911955068E-003) 11 ( 1.0475535684298562E-002, -3.4130350703805183E-003) 12 ( 1.0475455408301410E-002, -3.4132835774280507E-003) 13 ( 0.12603032767423866 , -1.3103371604728591E-002) 14 ( 2.9729760212204529E-003, -2.1146811613867952E-003) state Re(eps) Im(eps) bnorm^2 score 1 -3.857421 -0.011386 0.0000 -4.4587 2 0.143062 -0.029486 0.0901 3.2314 3 0.143062 -0.029486 0.0901 3.2314 4 0.143063 -0.029486 0.0901 3.2314 5 0.142941 -0.029456 0.0911 3.2325 6 0.142942 -0.029456 0.0911 3.2325 7 0.168061 -0.046681 0.1358 3.2765 8 0.168061 -0.046681 0.1358 3.2765 9 0.168061 -0.046681 0.1358 3.2765 10 -0.071282 -0.004423 0.0110 3.1526 11 -0.071282 -0.004423 0.0110 3.1526 12 -0.071282 -0.004424 0.0110 3.1526 13 0.108895 -0.041774 0.1267 3.2676 14 -0.203149 -0.003136 0.0036 3.1452 Permutation of states 1 14 11 12 10 2 3 4 5 6 13 8 7 9 and again: Score / abs.part.norm 1 -4.4587323886065073 9.7340486990116960E-015 T 2 3.2314156336110309 3.6483507009436467E-003 F 3 3.2314160587771541 1.1017515884475042E-002 F 4 3.2314181909086472 1.1017516543724874E-002 F 5 3.2324531516059687 1.1017517323861433E-002 F 6 3.2324550340221769 9.0065331139657784E-002 F 7 3.2765348563444388 9.0065759754644481E-002 F 8 3.2765344859992966 9.0067909182062311E-002 F 9 3.2765400575909998 9.1111363356771211E-002 F 10 3.1526097251564793 9.1113261399769857E-002 F 11 3.1526097237172674 0.12670967540439670 F 12 3.1526097243764375 0.13576690790163909 F 13 3.2676306651099067 0.13576728507324362 F 14 3.1452409881037870 0.13577258219685256 F *********************** SCF CYCLE ITER # 12 ************************ Re(etot) = -1.43824358E+01 abs_ev = 8.55E-05 rel_ev = 1.05E-05 Im(etot) = -3.07979686E-02 abs_dens = 5.43E-04 rel_dens = 1.36E-04 Matrix vector products: 300 Converged eigenvectors: 14 Eigenvalues [H] #st Spin Eigenvalue Im(Eigenvalue) Occupation Error 1 -- -3.857421 -0.011386 2.000000 (5.0E-07) 2 -- -0.203149 -0.003136 2.000000 (2.0E-07) 3 -- -0.071282 -0.004423 0.000000 (4.9E-07) 4 -- -0.071282 -0.004424 0.000000 (5.6E-07) 5 -- -0.071282 -0.004423 0.000000 (5.1E-07) 6 -- 0.143062 -0.029486 0.000000 (3.7E-06) 7 -- 0.143062 -0.029486 0.000000 (2.7E-06) 8 -- 0.143063 -0.029486 0.000000 (3.2E-06) 9 -- 0.142941 -0.029456 0.000000 (3.1E-06) 10 -- 0.142942 -0.029456 0.000000 (2.3E-06) 11 -- 0.108895 -0.041774 0.000000 (1.8E-06) 12 -- 0.168061 -0.046681 0.000000 (7.8E-06) 13 -- 0.168061 -0.046681 0.000000 (1.7E-05) 14 -- 0.168061 -0.046681 0.000000 (9.8E-06) Elapsed time for SCF step 12: 572.55 ********************************************************************** *********************************************** *********** 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 -0.3857410660421896E+01 0.1000000000000000E+01 0.3154204877571729E+02 1 1 -0.3857410660421897E+01 0.4951524356650088E-16 0.2523363900763529E+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 ( -3.8574106604218965 , -1.1384715311926672E-002) Relative error on the Trace 4.9515243566500884E-017 Eigenvalues/Max(right/left Residuals) 1 ( -3.8574106604218965 , -1.1384715311926672E-002) 4.9240400062287218E-007 Partial norm 1 ( -8.5181421589391426E-015, 4.1089474776297872E-015) 2 ( 9.0013579847416994E-002, -2.9388984522980338E-003) 3 ( 9.0013897385026728E-002, -2.9397487907797796E-003) 4 ( 9.0015057293855227E-002, -2.9379498367525718E-003) 5 ( 9.1059105586727224E-002, -2.9710624005913132E-003) 6 ( 9.1060176668264298E-002, -2.9700146448775034E-003) 7 ( 0.13562290345770950 , -6.2756186249540843E-003) 8 ( 0.13562599092068359 , -6.2745456027498807E-003) 9 ( 0.13562274365405008 , -6.2763295244486171E-003) 10 ( 1.0475277667459777E-002, -3.4130656145456711E-003) 11 ( 1.0475279396413462E-002, -3.4130621111692376E-003) 12 ( 1.0475227304868629E-002, -3.4131971208710647E-003) 13 ( 0.12603029514696562 , -1.3103990038848611E-002) 14 ( 2.9728967961407124E-003, -2.1146543436549258E-003) state Re(eps) Im(eps) bnorm^2 score 1 -3.857411 -0.011385 0.0000 -4.4587 2 0.143071 -0.029485 0.0901 3.2314 3 0.143071 -0.029485 0.0901 3.2314 4 0.143071 -0.029485 0.0901 3.2314 5 0.142949 -0.029455 0.0911 3.2324 6 0.142950 -0.029456 0.0911 3.2325 7 0.168070 -0.046680 0.1358 3.2765 8 0.168070 -0.046680 0.1358 3.2765 9 0.168070 -0.046680 0.1358 3.2765 10 -0.071275 -0.004423 0.0110 3.1526 11 -0.071275 -0.004423 0.0110 3.1526 12 -0.071275 -0.004423 0.0110 3.1526 13 0.108904 -0.041773 0.1267 3.2676 14 -0.203142 -0.003136 0.0036 3.1452 Permutation of states 1 14 12 10 11 2 3 4 5 6 13 9 7 8 and again: Score / abs.part.norm 1 -4.4587317499363008 9.4573883928818634E-015 T 2 3.2314118767967845 3.6482705976451854E-003 F 3 3.2314122191407471 1.1017272878284707E-002 F 4 3.2314133108744540 1.1017280022744977E-002 F 5 3.2324493819168438 1.1017280581324203E-002 F 6 3.2324504097357112 9.0061543852302653E-002 F 7 3.2765355782469547 9.0061888973055712E-002 F 8 3.2765385578919970 9.0062989562079906E-002 F 9 3.2765354537704443 9.1107562375704818E-002 F 10 3.1526094878841637 9.1108598726170151E-002 F 11 3.1526094884426752 0.12670970700688053 F 12 3.1526094807405705 0.13576789351150606 F 13 3.2676306962130197 0.13576802028248428 F 14 3.1452409080015551 0.13577105485241814 F *********************** SCF CYCLE ITER # 13 ************************ Re(etot) = -1.43824358E+01 abs_ev = 3.41E-05 rel_ev = 4.20E-06 Im(etot) = -3.07979688E-02 abs_dens = 2.26E-04 rel_dens = 5.65E-05 Matrix vector products: 300 Converged eigenvectors: 14 Eigenvalues [H] #st Spin Eigenvalue Im(Eigenvalue) Occupation Error 1 -- -3.857411 -0.011385 2.000000 (4.9E-07) 2 -- -0.203142 -0.003136 2.000000 (1.7E-07) 3 -- -0.071275 -0.004423 0.000000 (3.5E-07) 4 -- -0.071275 -0.004423 0.000000 (3.3E-07) 5 -- -0.071275 -0.004423 0.000000 (3.3E-07) 6 -- 0.143071 -0.029485 0.000000 (2.7E-06) 7 -- 0.143071 -0.029485 0.000000 (1.9E-06) 8 -- 0.143071 -0.029485 0.000000 (2.2E-06) 9 -- 0.142949 -0.029455 0.000000 (2.2E-06) 10 -- 0.142950 -0.029456 0.000000 (1.6E-06) 11 -- 0.108904 -0.041773 0.000000 (1.3E-06) 12 -- 0.168070 -0.046680 0.000000 (6.1E-06) 13 -- 0.168070 -0.046680 0.000000 (1.3E-05) 14 -- 0.168070 -0.046680 0.000000 (7.7E-06) Elapsed time for SCF step 13: 564.22 ********************************************************************** *********************************************** *********** 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 -0.3857406779864214E+01 0.1000000000000000E+01 0.3154217558627705E+02 1 1 -0.3857406779864217E+01 0.3528262586231533E-15 0.2523374039288591E+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 ( -3.8574067798642173 , -1.1384349356568430E-002) Relative error on the Trace 3.5282625862315328E-016 Eigenvalues/Max(right/left Residuals) 1 ( -3.8574067798642173 , -1.1384349356568430E-002) 4.9528100263769252E-007 Partial norm 1 ( -8.5096747491613383E-015, 3.9823480841831307E-015) 2 ( 9.0011395070037456E-002, -2.9410561735466367E-003) 3 ( 9.0011632347181042E-002, -2.9415285965789105E-003) 4 ( 9.0012200354519248E-002, -2.9404155663221754E-003) 5 ( 9.1056892024160785E-002, -2.9730279874153752E-003) 6 ( 9.1057454089207110E-002, -2.9723544826998349E-003) 7 ( 0.13562351117635296 , -6.2763939348352595E-003) 8 ( 0.13562497662965201 , -6.2749647778015958E-003) 9 ( 0.13562334292512740 , -6.2765157679196765E-003) 10 ( 1.0475162054578357E-002, -3.4130863817070567E-003) 11 ( 1.0475162755893261E-002, -3.4130848413520491E-003) 12 ( 1.0475136668918002E-002, -3.4131532794149716E-003) 13 ( 0.12603031687659899 , -1.3104336402370638E-002) 14 ( 2.9728627217413600E-003, -2.1146438141261977E-003) state Re(eps) Im(eps) bnorm^2 score 1 -3.857407 -0.011384 0.0000 -4.4587 2 0.143075 -0.029485 0.0901 3.2314 3 0.143075 -0.029485 0.0901 3.2314 4 0.143075 -0.029485 0.0901 3.2314 5 0.142953 -0.029455 0.0911 3.2324 6 0.142953 -0.029455 0.0911 3.2324 7 0.168074 -0.046680 0.1358 3.2765 8 0.168074 -0.046680 0.1358 3.2765 9 0.168074 -0.046680 0.1358 3.2765 10 -0.071272 -0.004423 0.0110 3.1526 11 -0.071272 -0.004423 0.0110 3.1526 12 -0.071272 -0.004423 0.0110 3.1526 13 0.108908 -0.041773 0.1267 3.2676 14 -0.203139 -0.003135 0.0036 3.1452 Permutation of states 1 14 12 10 11 2 3 4 5 6 13 9 7 8 and again: Score / abs.part.norm 1 -4.4587315055625654 9.3954063563057849E-015 T 2 3.2314097806233444 3.6482367279196178E-003 F 3 3.2314100311708480 1.1017173119330190E-002 F 4 3.2314105582533874 1.1017176531156811E-002 F 5 3.2324472513377516 1.1017176720771998E-002 F 6 3.2324477866841947 9.0059430677027486E-002 F 7 3.2765362095190445 9.0059683256652534E-002 F 8 3.2765375820457057 9.0060214614250081E-002 F 9 3.2765360500199949 9.1105414111970484E-002 F 10 3.1526093844051357 9.1105953901920625E-002 F 11 3.1526093845947276 0.12670976444048204 F 12 3.1526093809937232 0.13576850075172683 F 13 3.2676307527390751 0.13576866319083933 F 14 3.1452408741322802 0.13577006101772329 F *********************** SCF CYCLE ITER # 14 ************************ Re(etot) = -1.43824358E+01 abs_ev = 1.37E-05 rel_ev = 1.68E-06 Im(etot) = -3.07979689E-02 abs_dens = 9.43E-05 rel_dens = 2.36E-05 Matrix vector products: 300 Converged eigenvectors: 14 Eigenvalues [H] #st Spin Eigenvalue Im(Eigenvalue) Occupation Error 1 -- -3.857407 -0.011384 2.000000 (5.0E-07) 2 -- -0.203139 -0.003135 2.000000 (1.6E-07) 3 -- -0.071272 -0.004423 0.000000 (2.4E-07) 4 -- -0.071272 -0.004423 0.000000 (2.3E-07) 5 -- -0.071272 -0.004423 0.000000 (2.5E-07) 6 -- 0.143075 -0.029485 0.000000 (2.0E-06) 7 -- 0.143075 -0.029485 0.000000 (1.4E-06) 8 -- 0.143075 -0.029485 0.000000 (1.6E-06) 9 -- 0.142953 -0.029455 0.000000 (1.6E-06) 10 -- 0.142953 -0.029455 0.000000 (1.1E-06) 11 -- 0.108908 -0.041773 0.000000 (9.5E-07) 12 -- 0.168074 -0.046680 0.000000 (4.9E-06) 13 -- 0.168074 -0.046680 0.000000 (1.0E-05) 14 -- 0.168074 -0.046680 0.000000 (6.0E-06) Elapsed time for SCF step 14: 560.93 ********************************************************************** *********************************************** *********** 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 -0.3857405284675755E+01 0.1000000000000000E+01 0.3154222437722818E+02 1 1 -0.3857405284675748E+01 0.7069473634745875E-15 0.2523377947248859E+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 ( -3.8574052846757483 , -1.1384225192054849E-002) Relative error on the Trace 7.0694736347458752E-016 Eigenvalues/Max(right/left Residuals) 1 ( -3.8574052846757483 , -1.1384225192054849E-002) 4.9589241176570644E-007 Partial norm 1 ( -8.5091312615789730E-015, 3.9633139597280002E-015) 2 ( 9.0010216348841071E-002, -2.9424488140508535E-003) 3 ( 9.0010382548737181E-002, -2.9427064036021697E-003) 4 ( 9.0010642756161108E-002, -2.9420308746769476E-003) 5 ( 9.1055965741739034E-002, -2.9738903634609925E-003) 6 ( 9.1055682716219194E-002, -2.9743124580985754E-003) 7 ( 0.13562408071421064 , -6.2757001853029487E-003) 8 ( 0.13562423953264563 , -6.2763443574341679E-003) 9 ( 0.13562369492274970 , -6.2765765574602011E-003) 10 ( 1.0475110445385693E-002, -3.4130990323700881E-003) 11 ( 1.0475110721655257E-002, -3.4130980322845043E-003) 12 ( 1.0475098924184372E-002, -3.4131317966767712E-003) 13 ( 0.12603035051660602 , -1.3104521241501285E-002) 14 ( 2.9728479334209688E-003, -2.1146397100696114E-003) state Re(eps) Im(eps) bnorm^2 score 1 -3.857405 -0.011384 0.0000 -4.4587 2 0.143076 -0.029485 0.0901 3.2314 3 0.143076 -0.029485 0.0901 3.2314 4 0.143076 -0.029485 0.0901 3.2314 5 0.142955 -0.029455 0.0911 3.2324 6 0.142955 -0.029455 0.0911 3.2324 7 0.168075 -0.046680 0.1358 3.2765 8 0.168075 -0.046680 0.1358 3.2765 9 0.168075 -0.046680 0.1358 3.2765 10 -0.071270 -0.004423 0.0110 3.1526 11 -0.071270 -0.004423 0.0110 3.1526 12 -0.071270 -0.004423 0.0110 3.1526 13 0.108909 -0.041773 0.1267 3.2676 14 -0.203138 -0.003135 0.0036 3.1452 Permutation of states 1 14 12 11 10 2 3 4 6 5 13 9 7 8 and again: Score / abs.part.norm 1 -4.4587314114046377 9.3868616890926539E-015 T 2 3.2314086571336191 3.6482222984144776E-003 F 3 3.2314088302571626 1.1017130576195173E-002 F 4 3.2314090663402197 1.1017131333015927E-002 F 5 3.2324463610840133 1.1017131380163988E-002 F 6 3.2324460942037261 9.0058298075127344E-002 F 7 3.2765367366619129 9.0058472602791859E-002 F 8 3.2765369216773967 9.0058710600612144E-002 F 9 3.2765363980365216 9.1104247373627864E-002 F 10 3.1526093392596226 9.1104516469023858E-002 F 11 3.1526093392124799 0.12670981701631304 F 12 3.1526093384557510 0.13576885518328841 F 13 3.2676308044841202 0.13576920005063939 F 14 3.1452408597029673 0.13576938847656911 F *********************** SCF CYCLE ITER # 15 ************************ Re(etot) = -1.43824358E+01 abs_ev = 5.48E-06 rel_ev = 6.75E-07 Im(etot) = -3.07979689E-02 abs_dens = 3.94E-05 rel_dens = 9.85E-06 Matrix vector products: 300 Converged eigenvectors: 14 Eigenvalues [H] #st Spin Eigenvalue Im(Eigenvalue) Occupation Error 1 -- -3.857405 -0.011384 2.000000 (5.0E-07) 2 -- -0.203138 -0.003135 2.000000 (1.6E-07) 3 -- -0.071270 -0.004423 0.000000 (2.0E-07) 4 -- -0.071270 -0.004423 0.000000 (2.0E-07) 5 -- -0.071270 -0.004423 0.000000 (2.1E-07) 6 -- 0.143076 -0.029485 0.000000 (1.5E-06) 7 -- 0.143076 -0.029485 0.000000 (1.0E-06) 8 -- 0.143076 -0.029485 0.000000 (1.2E-06) 9 -- 0.142955 -0.029455 0.000000 (1.2E-06) 10 -- 0.142955 -0.029455 0.000000 (7.5E-07) 11 -- 0.108909 -0.041773 0.000000 (6.9E-07) 12 -- 0.168075 -0.046680 0.000000 (3.9E-06) 13 -- 0.168075 -0.046680 0.000000 (4.6E-06) 14 -- 0.168075 -0.046680 0.000000 (8.3E-06) Elapsed time for SCF step 15: 565.04 ********************************************************************** Info: SCF converged in 15 iterations Writing output to static/ Calculation ended on 2014/05/14 at 19:30:46 Walltime: 04h 38m 24.528s Octopus emitted 3 warnings. Octopus used 2 experimental features: Since you used one or more experimental features, results are likely wrong and should not be considered as valid scientific data. Check http://www.tddft.org/programs/octopus/experimental_features or contact the octopus developers for details.