.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_3.abi - output file -> tbs_3.abo - root for input files -> tbs_3i - root for output files -> tbs_3o DATASET 1 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 1. 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 = 6 mffmem = 1 mkmem = 64 mpw = 535 nfft = 13824 nkpt = 64 ================================================================================ P This job should need less than 8.276 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 3.137 Mbytes ; DEN or POT disk file : 0.107 Mbytes. ================================================================================ DATASET 2 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 2. 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 = 7 mffmem = 1 mkmem = 64 mpw = 535 nfft = 13824 nkpt = 64 ================================================================================ P This job should need less than 8.809 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 3.659 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_coulomb_term 10 bs_freq_mesh 0.00000000E+00 2.20495952E-01 7.34986508E-04 Hartree bs_haydock_tol 5.00000000E-02 0.00000000E+00 bs_loband1 3 bs_loband2 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 jdtset 1 2 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 nband1 6 nband2 7 ndtset 2 ngfft 24 24 24 nkpt 64 npweps 27 npwwfn 531 nstep 50 nsym 48 ntypat 1 occ1 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 occ2 2.000000 2.000000 2.000000 2.000000 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, jdtset= 1. chkinp: Checking input parameters for consistency, jdtset= 2. ================================================================================ == 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: 6, 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 = 6 === Spin UP === Number of resonant transitions 256 Lowest occupied state 3 Highest occupied state 4 Lowest unoccupied state 5 Highest unoccupied state 6 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 Only diagonal term 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_3o_DS1_BSR; file size= 0.00 [Gb]. Writing KS-RPA macroscopic dielectric function without local fields to file: tbs_3o_DS1_RPA_NLF_MDF Writing GW-RPA macroscopic dielectric function without local fields to file: tbs_3o_DS1_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_3o_DS1_EXC_MDF Macroscopic dielectric function: omega [eV] 0.0000 15.8413 0.0000 13.0970 0.0000 14.5088 0.0000 0.0200 15.8418 0.0075 13.0973 0.0039 14.5092 0.0055 0.0400 15.8433 0.0150 13.0980 0.0079 14.5103 0.0110 0.0600 15.8458 0.0224 13.0994 0.0118 14.5121 0.0166 0.0800 15.8492 0.0299 13.1012 0.0158 14.5146 0.0221 0.1000 15.8537 0.0375 13.1035 0.0197 14.5179 0.0276 0.1200 15.8591 0.0450 13.1064 0.0237 14.5220 0.0332 0.1400 15.8656 0.0525 13.1098 0.0276 14.5267 0.0387 0.1600 15.8730 0.0601 13.1137 0.0316 14.5322 0.0443 0.1800 15.8815 0.0677 13.1182 0.0356 14.5385 0.0499 ================================================================================ == DATASET 2 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 2, } dimensions: {natom: 2, nkpt: 64, mband: 7, 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 -------------------------------------------------------------------------------- ==== 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 = 7 === Spin UP === Number of resonant transitions 576 Lowest occupied state 2 Highest occupied state 4 Lowest unoccupied state 5 Highest unoccupied state 7 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 Only diagonal term 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_3o_DS2_BSR; file size= 0.00 [Gb]. Writing KS-RPA macroscopic dielectric function without local fields to file: tbs_3o_DS2_RPA_NLF_MDF Writing GW-RPA macroscopic dielectric function without local fields to file: tbs_3o_DS2_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_3o_DS2_EXC_MDF Macroscopic dielectric function: omega [eV] 0.0000 17.2071 0.0000 14.2433 0.0000 15.9300 0.0000 0.0200 17.2076 0.0080 14.2436 0.0042 15.9304 0.0061 0.0400 17.2092 0.0160 14.2444 0.0085 15.9317 0.0122 0.0600 17.2119 0.0241 14.2458 0.0127 15.9337 0.0183 0.0800 17.2156 0.0321 14.2478 0.0169 15.9365 0.0245 0.1000 17.2203 0.0402 14.2503 0.0212 15.9402 0.0306 0.1200 17.2262 0.0482 14.2534 0.0254 15.9446 0.0367 0.1400 17.2331 0.0563 14.2571 0.0297 15.9499 0.0429 0.1600 17.2411 0.0644 14.2613 0.0339 15.9560 0.0491 0.1800 17.2501 0.0726 14.2661 0.0382 15.9629 0.0553 == 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_coulomb_term 10 bs_freq_mesh 0.00000000E+00 2.20495952E-01 7.34986508E-04 Hartree bs_haydock_tol 5.00000000E-02 0.00000000E+00 bs_loband1 3 bs_loband2 2 chksymbreak 0 diemac 1.20000000E+01 ecut 1.20000000E+01 Hartree ecuteps 2.00000000E+00 Hartree ecutwfn 1.20000000E+01 Hartree etotal1 0.0000000000E+00 etotal2 0.0000000000E+00 fcart1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 fcart2 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 jdtset 1 2 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 nband1 6 nband2 7 ndtset 2 ngfft 24 24 24 nkpt 64 npweps 27 npwwfn 531 nstep 50 nsym 48 ntypat 1 occ1 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 occ2 2.000000 2.000000 2.000000 2.000000 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 strten1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten2 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. 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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= 24.9 wall= 26.9 ================================================================================ Calculation completed. .Delivered 12 WARNINGs and 24 COMMENTs to log file. +Overall time at end (sec) : cpu= 24.9 wall= 26.9