.Version 9.3.3 of ABINIT .(MPI version, prepared for a x86_64_linux_intel15.0 computer) .Copyright (C) 1998-2024 ABINIT group . ABINIT comes with ABSOLUTELY NO WARRANTY. It is free software, and you are welcome to redistribute it under certain conditions (GNU General Public License, see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt). ABINIT is a project of the Universite Catholique de Louvain, Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt . Please read https://docs.abinit.org/theory/acknowledgments for suggested acknowledgments of the ABINIT effort. For more information, see https://www.abinit.org . .Starting date : Sat 12 Dec 2020. - ( at 11h04 ) - input file -> tbs_2.abi - output file -> tbs_2.abo - root for input files -> tbs_2i - root for output files -> tbs_2o Symmetries : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need of the present run intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6 lnmax = 6 mgfft = 24 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 8 mffmem = 1 mkmem = 64 mpw = 535 nfft = 13824 nkpt = 64 ================================================================================ P This job should need less than 9.342 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 4.182 Mbytes ; DEN or POT disk file : 0.107 Mbytes. ================================================================================ -------------------------------------------------------------------------------- ------------- Echo of variables that govern the present computation ------------ -------------------------------------------------------------------------------- - - outvars: echo of selected default values - iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0 - - outvars: echo of global parameters not present in the input file - max_nthreads = 0 - -outvars: echo values of preprocessed input variables -------- acell 1.0217000000E+01 1.0217000000E+01 1.0217000000E+01 Bohr amu 2.80855000E+01 bs_freq_mesh 0.00000000E+00 2.20495952E-01 7.34986508E-04 Hartree bs_haydock_niter 200 bs_haydock_tol 5.00000000E-02 0.00000000E+00 bs_loband 2 chksymbreak 0 diemac 1.20000000E+01 ecut 1.20000000E+01 Hartree ecuteps 2.00000000E+00 Hartree ecutwfn 1.20000000E+01 Hartree - fftalg 512 gw_icutcoul 3 irdscr 1 irdwfk 1 ixc -1012 kpt 2.75000000E-02 5.25000000E-02 7.75000000E-02 2.77500000E-01 5.25000000E-02 7.75000000E-02 -4.72500000E-01 5.25000000E-02 7.75000000E-02 -2.22500000E-01 5.25000000E-02 7.75000000E-02 2.75000000E-02 3.02500000E-01 7.75000000E-02 2.77500000E-01 3.02500000E-01 7.75000000E-02 -4.72500000E-01 3.02500000E-01 7.75000000E-02 -2.22500000E-01 3.02500000E-01 7.75000000E-02 2.75000000E-02 -4.47500000E-01 7.75000000E-02 2.77500000E-01 -4.47500000E-01 7.75000000E-02 -4.72500000E-01 -4.47500000E-01 7.75000000E-02 -2.22500000E-01 -4.47500000E-01 7.75000000E-02 2.75000000E-02 -1.97500000E-01 7.75000000E-02 2.77500000E-01 -1.97500000E-01 7.75000000E-02 -4.72500000E-01 -1.97500000E-01 7.75000000E-02 -2.22500000E-01 -1.97500000E-01 7.75000000E-02 2.75000000E-02 5.25000000E-02 3.27500000E-01 2.77500000E-01 5.25000000E-02 3.27500000E-01 -4.72500000E-01 5.25000000E-02 3.27500000E-01 -2.22500000E-01 5.25000000E-02 3.27500000E-01 2.75000000E-02 3.02500000E-01 3.27500000E-01 2.77500000E-01 3.02500000E-01 3.27500000E-01 -4.72500000E-01 3.02500000E-01 3.27500000E-01 -2.22500000E-01 3.02500000E-01 3.27500000E-01 2.75000000E-02 -4.47500000E-01 3.27500000E-01 2.77500000E-01 -4.47500000E-01 3.27500000E-01 -4.72500000E-01 -4.47500000E-01 3.27500000E-01 -2.22500000E-01 -4.47500000E-01 3.27500000E-01 2.75000000E-02 -1.97500000E-01 3.27500000E-01 2.77500000E-01 -1.97500000E-01 3.27500000E-01 -4.72500000E-01 -1.97500000E-01 3.27500000E-01 -2.22500000E-01 -1.97500000E-01 3.27500000E-01 2.75000000E-02 5.25000000E-02 -4.22500000E-01 2.77500000E-01 5.25000000E-02 -4.22500000E-01 -4.72500000E-01 5.25000000E-02 -4.22500000E-01 -2.22500000E-01 5.25000000E-02 -4.22500000E-01 2.75000000E-02 3.02500000E-01 -4.22500000E-01 2.77500000E-01 3.02500000E-01 -4.22500000E-01 -4.72500000E-01 3.02500000E-01 -4.22500000E-01 -2.22500000E-01 3.02500000E-01 -4.22500000E-01 2.75000000E-02 -4.47500000E-01 -4.22500000E-01 2.77500000E-01 -4.47500000E-01 -4.22500000E-01 -4.72500000E-01 -4.47500000E-01 -4.22500000E-01 -2.22500000E-01 -4.47500000E-01 -4.22500000E-01 2.75000000E-02 -1.97500000E-01 -4.22500000E-01 2.77500000E-01 -1.97500000E-01 -4.22500000E-01 -4.72500000E-01 -1.97500000E-01 -4.22500000E-01 -2.22500000E-01 -1.97500000E-01 -4.22500000E-01 2.75000000E-02 5.25000000E-02 -1.72500000E-01 2.77500000E-01 5.25000000E-02 -1.72500000E-01 outvar_i_n : Printing only first 50 k-points. kptrlatt 4 0 0 0 4 0 0 0 4 kptrlen 2.88980399E+01 mbpt_sciss 2.93994603E-02 Hartree P mkmem 64 natom 2 nband 8 ngfft 24 24 24 nkpt 64 npweps 27 npwwfn 531 nstep 50 nsym 48 ntypat 1 occ 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 optdriver 99 rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 shiftk 1.10000000E-01 2.10000000E-01 3.10000000E-01 spgroup 227 symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 -1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0 0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1 -1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1 0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0 1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0 0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0 0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0 1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1 0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0 0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0 0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0 -1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1 0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0 1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1 0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0 tnons 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 typat 1 1 wtk 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 outvars : Printing only first 50 k-points. xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.3516508850E+00 1.3516508850E+00 1.3516508850E+00 xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5542500000E+00 2.5542500000E+00 2.5542500000E+00 xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5000000000E-01 2.5000000000E-01 2.5000000000E-01 zcut 5.51239881E-03 Hartree znucl 14.00000 ================================================================================ chkinp: Checking input parameters for consistency. ================================================================================ == DATASET 1 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 1, } dimensions: {natom: 2, nkpt: 64, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 535, } cutoff_energies: {ecut: 12.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 99, bs_calctype: 1, bs_algorithm: 2, } ... Exciton: Calculation of dielectric properties by solving the Bethe-Salpeter equation in frequency domain and reciprocal space on a transitions basis set. Based on a program developed by L. Reining, V. Olevano, F. Sottile, S. Albrecht, and G. Onida. Incorporated in ABINIT by M. Giantomassi. .Using double precision arithmetic ; gwpc = 8 Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1085000 5.1085000 G(1)= -0.0978761 0.0978761 0.0978761 R(2)= 5.1085000 0.0000000 5.1085000 G(2)= 0.0978761 -0.0978761 0.0978761 R(3)= 5.1085000 5.1085000 0.0000000 G(3)= 0.0978761 0.0978761 -0.0978761 Unit cell volume ucvol= 2.6663072E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/wchen/abinit/tests/Psps_for_tests/Pseudodojo_nc_sr_04_pw_standard_psp8/Si.psp8 - pspatm: opening atomic psp file /home/wchen/abinit/tests/Psps_for_tests/Pseudodojo_nc_sr_04_pw_standard_psp8/Si.psp8 - Si ONCVPSP-3.3.0 r_core= 1.60303 1.72197 1.91712 - 14.00000 4.00000 171102 znucl, zion, pspdat 8 -1012 2 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 5.99000000000000 4.00000000000000 0.00000000000000 rchrg,fchrg,qchrg nproj 2 2 2 extension_switch 1 pspatm : epsatm= 6.67004110 --- l ekb(1:nproj) --> 0 5.565958 0.856966 1 2.726111 0.629828 2 -2.124804 -0.444604 pspatm: atomic psp has been read and splines computed 1.06720658E+02 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- ==== K-mesh for the wavefunctions ==== Number of points in the irreducible wedge : 64 Reduced coordinates and weights : 1) 2.75000000E-02 5.25000000E-02 7.75000000E-02 0.01563 2) 2.77500000E-01 5.25000000E-02 7.75000000E-02 0.01563 3) -4.72500000E-01 5.25000000E-02 7.75000000E-02 0.01563 4) -2.22500000E-01 5.25000000E-02 7.75000000E-02 0.01563 5) 2.75000000E-02 3.02500000E-01 7.75000000E-02 0.01563 6) 2.77500000E-01 3.02500000E-01 7.75000000E-02 0.01563 7) -4.72500000E-01 3.02500000E-01 7.75000000E-02 0.01563 8) -2.22500000E-01 3.02500000E-01 7.75000000E-02 0.01563 9) 2.75000000E-02 -4.47500000E-01 7.75000000E-02 0.01563 10) 2.77500000E-01 -4.47500000E-01 7.75000000E-02 0.01563 11) -4.72500000E-01 -4.47500000E-01 7.75000000E-02 0.01563 12) -2.22500000E-01 -4.47500000E-01 7.75000000E-02 0.01563 13) 2.75000000E-02 -1.97500000E-01 7.75000000E-02 0.01563 14) 2.77500000E-01 -1.97500000E-01 7.75000000E-02 0.01563 15) -4.72500000E-01 -1.97500000E-01 7.75000000E-02 0.01563 16) -2.22500000E-01 -1.97500000E-01 7.75000000E-02 0.01563 17) 2.75000000E-02 5.25000000E-02 3.27500000E-01 0.01563 18) 2.77500000E-01 5.25000000E-02 3.27500000E-01 0.01563 19) -4.72500000E-01 5.25000000E-02 3.27500000E-01 0.01563 20) -2.22500000E-01 5.25000000E-02 3.27500000E-01 0.01563 21) 2.75000000E-02 3.02500000E-01 3.27500000E-01 0.01563 22) 2.77500000E-01 3.02500000E-01 3.27500000E-01 0.01563 23) -4.72500000E-01 3.02500000E-01 3.27500000E-01 0.01563 24) -2.22500000E-01 3.02500000E-01 3.27500000E-01 0.01563 25) 2.75000000E-02 -4.47500000E-01 3.27500000E-01 0.01563 26) 2.77500000E-01 -4.47500000E-01 3.27500000E-01 0.01563 27) -4.72500000E-01 -4.47500000E-01 3.27500000E-01 0.01563 28) -2.22500000E-01 -4.47500000E-01 3.27500000E-01 0.01563 29) 2.75000000E-02 -1.97500000E-01 3.27500000E-01 0.01563 30) 2.77500000E-01 -1.97500000E-01 3.27500000E-01 0.01563 31) -4.72500000E-01 -1.97500000E-01 3.27500000E-01 0.01563 32) -2.22500000E-01 -1.97500000E-01 3.27500000E-01 0.01563 33) 2.75000000E-02 5.25000000E-02 -4.22500000E-01 0.01563 34) 2.77500000E-01 5.25000000E-02 -4.22500000E-01 0.01563 35) -4.72500000E-01 5.25000000E-02 -4.22500000E-01 0.01563 36) -2.22500000E-01 5.25000000E-02 -4.22500000E-01 0.01563 37) 2.75000000E-02 3.02500000E-01 -4.22500000E-01 0.01563 38) 2.77500000E-01 3.02500000E-01 -4.22500000E-01 0.01563 39) -4.72500000E-01 3.02500000E-01 -4.22500000E-01 0.01563 40) -2.22500000E-01 3.02500000E-01 -4.22500000E-01 0.01563 41) 2.75000000E-02 -4.47500000E-01 -4.22500000E-01 0.01563 42) 2.77500000E-01 -4.47500000E-01 -4.22500000E-01 0.01563 43) -4.72500000E-01 -4.47500000E-01 -4.22500000E-01 0.01563 44) -2.22500000E-01 -4.47500000E-01 -4.22500000E-01 0.01563 45) 2.75000000E-02 -1.97500000E-01 -4.22500000E-01 0.01563 46) 2.77500000E-01 -1.97500000E-01 -4.22500000E-01 0.01563 47) -4.72500000E-01 -1.97500000E-01 -4.22500000E-01 0.01563 48) -2.22500000E-01 -1.97500000E-01 -4.22500000E-01 0.01563 49) 2.75000000E-02 5.25000000E-02 -1.72500000E-01 0.01563 50) 2.77500000E-01 5.25000000E-02 -1.72500000E-01 0.01563 51) -4.72500000E-01 5.25000000E-02 -1.72500000E-01 0.01563 52) -2.22500000E-01 5.25000000E-02 -1.72500000E-01 0.01563 53) 2.75000000E-02 3.02500000E-01 -1.72500000E-01 0.01563 54) 2.77500000E-01 3.02500000E-01 -1.72500000E-01 0.01563 55) -4.72500000E-01 3.02500000E-01 -1.72500000E-01 0.01563 56) -2.22500000E-01 3.02500000E-01 -1.72500000E-01 0.01563 57) 2.75000000E-02 -4.47500000E-01 -1.72500000E-01 0.01563 58) 2.77500000E-01 -4.47500000E-01 -1.72500000E-01 0.01563 59) -4.72500000E-01 -4.47500000E-01 -1.72500000E-01 0.01563 60) -2.22500000E-01 -4.47500000E-01 -1.72500000E-01 0.01563 61) 2.75000000E-02 -1.97500000E-01 -1.72500000E-01 0.01563 62) 2.77500000E-01 -1.97500000E-01 -1.72500000E-01 0.01563 63) -4.72500000E-01 -1.97500000E-01 -1.72500000E-01 0.01563 64) -2.22500000E-01 -1.97500000E-01 -1.72500000E-01 0.01563 Together with 48 symmetry operations and time-reversal symmetry yields 64 points in the full Brillouin Zone. ==== Q-mesh for the screening function ==== Number of points in the irreducible wedge : 8 Reduced coordinates and weights : 1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.01563 2) 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.12500 3) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.06250 4) 2.50000000E-01 2.50000000E-01 0.00000000E+00 0.09375 5) 5.00000000E-01 2.50000000E-01 0.00000000E+00 0.37500 6) -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.18750 7) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.04688 8) -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.09375 Together with 48 symmetry operations and time-reversal symmetry yields 64 points in the full Brillouin Zone. setmesh: FFT mesh size selected = 20x 20x 20 total number of points = 8000 ==== Fundamental parameters for the solution of the Bethe-Salpeter equation: ==== Algorithm: Haydock technique. Dimension of the v, W matrices, npweps = 27 Cutoff for the wavefunctions, npwwfn = 531 Number of k-points in the IBZ, nkibz = 64 Highest empty band included, nband = 8 === Spin UP === Number of resonant transitions 768 Lowest occupied state 2 Highest occupied state 4 Lowest unoccupied state 5 Highest unoccupied state 8 Minimum frequency [eV] Emin = 0.00 Maximum frequency [eV] Emax = 6.00 Frequency step [eV] dE = 0.02 Lorentzian broadening [eV] eta = 0.15 RPA L0 with KS energies and KS wavefunctions Scissors operator energy [eV] = 0.80 Local fields effects (v term) included Excitonic effects (W term) included Full W_GG' included W is read from an external SCR file Resonant-only calculation (Hermitian case) Calculating epsilon_Macro(q-->0,w), along the following directions: q = ( 0.938821 0.000000 0.000000) [r.l.u.] q = ( 0.000000 0.938821 0.000000) [r.l.u.] q = ( 0.000000 0.000000 0.938821) [r.l.u.] q = ( 0.000000 0.813043 0.813043) [r.l.u.] q = ( 0.813043 0.000000 0.813043) [r.l.u.] q = ( 0.813043 0.813043 0.000000) [r.l.u.] Number of electrons calculated from density = 8.0000; Expected = 8.0000 average of density, n = 0.030004 r_s = 1.9964 omega_plasma = 16.7088 [eV] . Writing resonant excitonic Hamiltonian on file tbs_2o_BSR; file size= 0.00 [Gb]. Writing KS-RPA macroscopic dielectric function without local fields to file: tbs_2o_RPA_NLF_MDF Writing GW-RPA macroscopic dielectric function without local fields to file: tbs_2o_GW_NLF_MDF >>> Haydock algorithm converged twice within haydock_tol= 5.00E-02 after less than 100 iterations. >>> Haydock algorithm converged twice within haydock_tol= 5.00E-02 after less than 100 iterations. >>> Haydock algorithm converged twice within haydock_tol= 5.00E-02 after less than 100 iterations. >>> Haydock algorithm converged twice within haydock_tol= 5.00E-02 after less than 100 iterations. >>> Haydock algorithm converged twice within haydock_tol= 5.00E-02 after less than 100 iterations. >>> Haydock algorithm converged twice within haydock_tol= 5.00E-02 after less than 100 iterations. Writing EXC Macroscopic dielectric function to file: tbs_2o_EXC_MDF Macroscopic dielectric function: omega [eV] 0.0000 17.5665 0.0000 14.5553 0.0000 16.3828 0.0000 0.0200 17.5670 0.0081 14.5556 0.0043 16.3832 0.0063 0.0400 17.5686 0.0162 14.5564 0.0086 16.3845 0.0126 0.0600 17.5713 0.0243 14.5579 0.0129 16.3866 0.0189 0.0800 17.5750 0.0325 14.5599 0.0171 16.3895 0.0252 0.1000 17.5799 0.0406 14.5624 0.0214 16.3933 0.0316 0.1200 17.5858 0.0488 14.5655 0.0257 16.3979 0.0379 0.1400 17.5928 0.0569 14.5692 0.0300 16.4033 0.0443 0.1600 17.6008 0.0651 14.5735 0.0344 16.4096 0.0506 0.1800 17.6100 0.0734 14.5784 0.0387 16.4167 0.0570 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 1.0217000000E+01 1.0217000000E+01 1.0217000000E+01 Bohr amu 2.80855000E+01 bs_freq_mesh 0.00000000E+00 2.20495952E-01 7.34986508E-04 Hartree bs_haydock_niter 200 bs_haydock_tol 5.00000000E-02 0.00000000E+00 bs_loband 2 chksymbreak 0 diemac 1.20000000E+01 ecut 1.20000000E+01 Hartree ecuteps 2.00000000E+00 Hartree ecutwfn 1.20000000E+01 Hartree etotal 0.0000000000E+00 fcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 - fftalg 512 gw_icutcoul 3 irdscr 1 irdwfk 1 ixc -1012 kpt 2.75000000E-02 5.25000000E-02 7.75000000E-02 2.77500000E-01 5.25000000E-02 7.75000000E-02 -4.72500000E-01 5.25000000E-02 7.75000000E-02 -2.22500000E-01 5.25000000E-02 7.75000000E-02 2.75000000E-02 3.02500000E-01 7.75000000E-02 2.77500000E-01 3.02500000E-01 7.75000000E-02 -4.72500000E-01 3.02500000E-01 7.75000000E-02 -2.22500000E-01 3.02500000E-01 7.75000000E-02 2.75000000E-02 -4.47500000E-01 7.75000000E-02 2.77500000E-01 -4.47500000E-01 7.75000000E-02 -4.72500000E-01 -4.47500000E-01 7.75000000E-02 -2.22500000E-01 -4.47500000E-01 7.75000000E-02 2.75000000E-02 -1.97500000E-01 7.75000000E-02 2.77500000E-01 -1.97500000E-01 7.75000000E-02 -4.72500000E-01 -1.97500000E-01 7.75000000E-02 -2.22500000E-01 -1.97500000E-01 7.75000000E-02 2.75000000E-02 5.25000000E-02 3.27500000E-01 2.77500000E-01 5.25000000E-02 3.27500000E-01 -4.72500000E-01 5.25000000E-02 3.27500000E-01 -2.22500000E-01 5.25000000E-02 3.27500000E-01 2.75000000E-02 3.02500000E-01 3.27500000E-01 2.77500000E-01 3.02500000E-01 3.27500000E-01 -4.72500000E-01 3.02500000E-01 3.27500000E-01 -2.22500000E-01 3.02500000E-01 3.27500000E-01 2.75000000E-02 -4.47500000E-01 3.27500000E-01 2.77500000E-01 -4.47500000E-01 3.27500000E-01 -4.72500000E-01 -4.47500000E-01 3.27500000E-01 -2.22500000E-01 -4.47500000E-01 3.27500000E-01 2.75000000E-02 -1.97500000E-01 3.27500000E-01 2.77500000E-01 -1.97500000E-01 3.27500000E-01 -4.72500000E-01 -1.97500000E-01 3.27500000E-01 -2.22500000E-01 -1.97500000E-01 3.27500000E-01 2.75000000E-02 5.25000000E-02 -4.22500000E-01 2.77500000E-01 5.25000000E-02 -4.22500000E-01 -4.72500000E-01 5.25000000E-02 -4.22500000E-01 -2.22500000E-01 5.25000000E-02 -4.22500000E-01 2.75000000E-02 3.02500000E-01 -4.22500000E-01 2.77500000E-01 3.02500000E-01 -4.22500000E-01 -4.72500000E-01 3.02500000E-01 -4.22500000E-01 -2.22500000E-01 3.02500000E-01 -4.22500000E-01 2.75000000E-02 -4.47500000E-01 -4.22500000E-01 2.77500000E-01 -4.47500000E-01 -4.22500000E-01 -4.72500000E-01 -4.47500000E-01 -4.22500000E-01 -2.22500000E-01 -4.47500000E-01 -4.22500000E-01 2.75000000E-02 -1.97500000E-01 -4.22500000E-01 2.77500000E-01 -1.97500000E-01 -4.22500000E-01 -4.72500000E-01 -1.97500000E-01 -4.22500000E-01 -2.22500000E-01 -1.97500000E-01 -4.22500000E-01 2.75000000E-02 5.25000000E-02 -1.72500000E-01 2.77500000E-01 5.25000000E-02 -1.72500000E-01 outvar_i_n : Printing only first 50 k-points. kptrlatt 4 0 0 0 4 0 0 0 4 kptrlen 2.88980399E+01 mbpt_sciss 2.93994603E-02 Hartree P mkmem 64 natom 2 nband 8 ngfft 24 24 24 nkpt 64 npweps 27 npwwfn 531 nstep 50 nsym 48 ntypat 1 occ 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 optdriver 99 rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 shiftk 1.10000000E-01 2.10000000E-01 3.10000000E-01 spgroup 227 strten 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 -1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0 0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1 -1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1 0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0 1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0 0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0 0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0 1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1 0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0 0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0 0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0 -1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1 0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0 1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1 0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0 tnons 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 typat 1 1 wtk 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 outvars : Printing only first 50 k-points. xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.3516508850E+00 1.3516508850E+00 1.3516508850E+00 xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5542500000E+00 2.5542500000E+00 2.5542500000E+00 xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5000000000E-01 2.5000000000E-01 2.5000000000E-01 zcut 5.51239881E-03 Hartree znucl 14.00000 ================================================================================ - Timing analysis has been suppressed with timopt=0 ================================================================================ Suggested references for the acknowledgment of ABINIT usage. The users of ABINIT have little formal obligations with respect to the ABINIT group (those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt). However, it is common practice in the scientific literature, to acknowledge the efforts of people that have made the research possible. In this spirit, please find below suggested citations of work written by ABINIT developers, corresponding to implementations inside of ABINIT that you have used in the present run. Note also that it will be of great value to readers of publications presenting these results, to read papers enabling them to understand the theoretical formalism and details of the ABINIT implementation. For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments. - - [1] Libxc: A library of exchange and correlation functionals for density functional theory. - M.A.L. Marques, M.J.T. Oliveira, T. Burnus, Computer Physics Communications 183, 2227 (2012). - Comment: to be cited when LibXC is used (negative value of ixc) - Strong suggestion to cite this paper. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#marques2012 - - [2] The Abinit project: Impact, environment and recent developments. - Computer Phys. Comm. 248, 107042 (2020). - X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken, - J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval, - G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier, - J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras, - D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet, - W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins, - H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon, - S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent, - M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig - Comment: the fifth generic paper describing the ABINIT project. - Note that a version of this paper, that is not formatted for Computer Phys. Comm. - is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf . - The licence allows the authors to put it on the Web. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020 - - [3] Optimized norm-conserving Vanderbilt pseudopotentials. - D.R. Hamann, Phys. Rev. B 88, 085117 (2013). - Comment: Some pseudopotential generated using the ONCVPSP code were used. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#hamann2013 - - [4] ABINIT: Overview, and focus on selected capabilities - J. Chem. Phys. 152, 124102 (2020). - A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet, - J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval, - G.Brunin, D.Caliste, M.Cote, - J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras, - D.R.Hamann, G.Hautier, F.Jollet, G. Jomard, - A.Martin, - H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes, - S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent, - M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze. - Comment: a global overview of ABINIT, with focus on selected capabilities . - Note that a version of this paper, that is not formatted for J. Chem. Phys - is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf . - The licence allows the authors to put it on the Web. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020 - - [5] Recent developments in the ABINIT software package. - Computer Phys. Comm. 205, 106 (2016). - X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt, - C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval - D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro, - B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi, - Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux, - A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins, - M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese, - A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent, - M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor, - B.Xu, A.Zhou, J.W.Zwanziger. - Comment: the fourth generic paper describing the ABINIT project. - Note that a version of this paper, that is not formatted for Computer Phys. Comm. - is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf . - The licence allows the authors to put it on the Web. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016 - - Proc. 0 individual time (sec): cpu= 30.8 wall= 34.4 ================================================================================ Calculation completed. .Delivered 6 WARNINGs and 14 COMMENTs to log file. +Overall time at end (sec) : cpu= 30.8 wall= 34.4