.Version 9.11.2 of ABINIT .(MPI version, prepared for a x86_64_linux_gnu9.3 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 15 Jul 2023. - ( at 12h09 ) - input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/TestBot_MPI1/v8_t91/t91.abi - output file -> t91.abo - root for input files -> t91i - root for output files -> t91o 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 = 7 lnmax = 7 mgfft = 20 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 2 - mband = 14 mffmem = 1 mkmem = 3 mpw = 151 nfft = 8000 nkpt = 3 ================================================================================ P This job should need less than 3.448 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.099 Mbytes ; DEN or POT disk file : 0.063 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 = 7 lnmax = 7 mgfft = 20 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 4 nspinor = 2 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 2 - mband = 28 mffmem = 1 mkmem = 3 mpw = 302 nfft = 8000 nkpt = 3 ================================================================================ P This job should need less than 9.075 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.389 Mbytes ; DEN or POT disk file : 0.063 Mbytes. ================================================================================ DATASET 3 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 3. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 7 lnmax = 7 mgfft = 20 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 2 - mband = 14 mffmem = 1 mkmem = 3 mpw = 151 nfft = 8000 nkpt = 3 ================================================================================ P This job should need less than 3.448 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.099 Mbytes ; DEN or POT disk file : 0.063 Mbytes. ================================================================================ DATASET 4 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 4. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 7 lnmax = 7 mgfft = 20 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 4 nspinor = 2 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 2 - mband = 28 mffmem = 1 mkmem = 3 mpw = 302 nfft = 8000 nkpt = 3 ================================================================================ P This job should need less than 9.075 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.389 Mbytes ; DEN or POT disk file : 0.063 Mbytes. ================================================================================ DATASET 5 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 5. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 7 lnmax = 7 mgfft = 20 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 4 nspinor = 2 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 2 - mband = 28 mffmem = 1 mkmem = 3 mpw = 302 nfft = 8000 nkpt = 3 ================================================================================ P This job should need less than 9.075 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.389 Mbytes ; DEN or POT disk file : 0.063 Mbytes. ================================================================================ DATASET 6 : space group Fd -3 m (#227); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 6. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 7 lnmax = 7 mgfft = 20 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 4 nspinor = 2 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 2 - mband = 28 mffmem = 1 mkmem = 3 mpw = 302 nfft = 8000 nkpt = 3 ================================================================================ P This job should need less than 9.075 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.389 Mbytes ; DEN or POT disk file : 0.063 Mbytes. ================================================================================ -------------------------------------------------------------------------------- ------------- Echo of variables that govern the present computation ------------ -------------------------------------------------------------------------------- - - outvars: echo of selected default values - iomode0 = 0 , fftalg0 =312 , 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 awtr 0 bdgw 1 14 ecut 8.00000000E+00 Hartree ecuteps 2.00000000E+00 Hartree ecutsigx 8.00000000E+00 Hartree ecutwfn1 0.00000000E+00 Hartree ecutwfn2 0.00000000E+00 Hartree ecutwfn3 8.00000000E+00 Hartree ecutwfn4 8.00000000E+00 Hartree ecutwfn5 8.00000000E+00 Hartree ecutwfn6 8.00000000E+00 Hartree - fftalg 312 freqremax 7.34986508E-01 Hartree getscr1 0 getscr2 0 getscr3 0 getscr4 3 getscr5 3 getscr6 3 getwfk1 0 getwfk2 1 getwfk3 1 getwfk4 2 getwfk5 2 getwfk6 2 gwcalctyp1 0 gwcalctyp2 0 gwcalctyp3 2 gwcalctyp4 0 gwcalctyp5 7 gwcalctyp6 2 - gwpara 1 inclvkb 0 istwfk1 2 3 7 istwfk2 1 1 1 istwfk3 2 3 7 istwfk4 1 1 1 istwfk5 1 1 1 istwfk6 1 1 1 ixc 11 jdtset 1 2 3 4 5 6 kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 kptopt 4 kptrlatt 2 0 0 0 2 0 0 0 2 kptrlen 1.44490200E+01 P mkmem 3 natom 2 nband1 14 nband2 28 nband3 14 nband4 28 nband5 28 nband6 28 ndtset 6 nfreqim 5 nfreqre 10 ngfft 20 20 20 nkpt 3 nkptgw 1 npweps1 0 npweps2 0 npweps3 27 npweps4 27 npweps5 27 npweps6 27 npwsigx1 0 npwsigx2 0 npwsigx3 283 npwsigx4 283 npwsigx5 283 npwsigx6 283 npwwfn1 0 npwwfn2 0 npwwfn3 283 npwwfn4 283 npwwfn5 283 npwwfn6 283 nspden1 1 nspden2 4 nspden3 1 nspden4 4 nspden5 4 nspden6 4 nspinor1 1 nspinor2 2 nspinor3 1 nspinor4 2 nspinor5 2 nspinor6 2 nsym 48 ntypat 1 occ1 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 occ2 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 occ3 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 occ4 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 occ5 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 occ6 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 optdriver1 0 optdriver2 0 optdriver3 3 optdriver4 4 optdriver5 4 optdriver6 4 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 so_psp 0 spgroup 227 symchi 0 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 symsigma 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 tolwfr 1.00000000E-16 typat 1 1 wtk 0.12500 0.50000 0.37500 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 znucl 14.00000 ================================================================================ chkinp: Checking input parameters for consistency, jdtset= 1. chkinp: Checking input parameters for consistency, jdtset= 2. chkinp: Checking input parameters for consistency, jdtset= 3. chkinp: Checking input parameters for consistency, jdtset= 4. chkinp: Checking input parameters for consistency, jdtset= 5. chkinp: Checking input parameters for consistency, jdtset= 6. ================================================================================ == DATASET 1 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 1, } dimensions: {natom: 2, nkpt: 3, mband: 14, nsppol: 1, nspinor: 1, nspden: 1, mpw: 151, } cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... Exchange-correlation functional for the present dataset will be: GGA: Perdew-Burke-Ernzerhof functional - ixc=11 Citation for XC functional: J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996) 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 getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 20 20 ecut(hartree)= 8.000 => boxcut(ratio)= 2.17426 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/Si_r.psp8 - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/Si_r.psp8 - Si ONCVPSP r_core= 1.60 1.72 1.92 - 14.00000 4.00000 160518 znucl, zion, pspdat 8 11 2 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 5.99000000000000 4.00000000000000 0.00000000000000 rchrg,fchrg,qchrg nproj 2 3 2 spin-orbit psp, extension_switch 3 nprojso 4 3 pspatm : epsatm= 9.34878155 --- l ekb(1:nproj) --> 0 0.840891 5.077806 1 2.715487 0.601430 0.000397 2 -10.098948 -0.937382 spin-orbit 1 spin-orbit 1 spin-orbit 1 spin-orbit 1 spin-orbit 2 spin-orbit 2 spin-orbit 2 pspatm: atomic psp has been read and splines computed 1.49580505E+02 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 284.625 284.289 ================================================================================ --- !BeginCycle iteration_state: {dtset: 1, } solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-16, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.3582585935285 -8.358E+00 9.907E-02 4.262E+00 ETOT 2 -8.3627219182551 -4.463E-03 1.286E-05 1.119E-01 ETOT 3 -8.3628055388145 -8.362E-05 4.648E-06 8.144E-04 ETOT 4 -8.3628058170006 -2.782E-07 1.502E-08 2.026E-05 ETOT 5 -8.3628058221390 -5.138E-09 4.083E-10 8.875E-07 ETOT 6 -8.3628058223834 -2.444E-10 2.823E-11 3.310E-08 ETOT 7 -8.3628058223925 -9.106E-12 1.661E-12 1.264E-10 ETOT 8 -8.3628058223925 -4.263E-14 2.687E-15 5.596E-13 ETOT 9 -8.3628058223925 4.619E-14 9.498E-17 1.892E-15 At SCF step 9 max residual= 9.50E-17 < tolwfr= 1.00E-16 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.35007526E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.35007526E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -3.35007526E-04 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 1, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: 4.619E-14, res2: 1.892E-15, residm: 9.498E-17, diffor: null, } etotal : -8.36280582E+00 entropy : 0.00000000E+00 fermie : 1.75402323E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -3.35007526E-04, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -3.35007526E-04, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -3.35007526E-04, ] pressure_GPa: 9.8563E+00 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si] - [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Si] cartesian_forces: # hartree/bohr - [ 1.05418233E-28, 3.16254700E-28, -3.16254700E-28, ] - [ -1.05418233E-28, -3.16254700E-28, 3.16254700E-28, ] force_length_stats: {min: 4.59507426E-28, max: 4.59507426E-28, mean: 4.59507426E-28, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.73969272 2 2.00000 1.73969272 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 40.387E-18; max= 94.976E-18 reduced coordinates (array xred) for 2 atoms 0.000000000000 0.000000000000 0.000000000000 0.250000000000 0.250000000000 0.250000000000 rms dE/dt= 1.9664E-27; max dE/dt= 4.3082E-27; dE/dt below (all hartree) 1 -0.000000000000 0.000000000000 0.000000000000 2 -0.000000000000 -0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 1.35165088504101 1.35165088504101 1.35165088504101 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 -0.00000000000000 2 -0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 2.6529674E-28 3.1625470E-28 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 -0.00000000000000 2 -0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 1.3642106E-26 1.6262469E-26 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t91o_DS1_EIG Fermi (or HOMO) energy (hartree) = 0.17540 Average Vxc (hartree)= -0.33628 Eigenvalues (hartree) for nkpt= 3 k points: kpt# 1, nband= 14, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.26979 0.17540 0.17540 0.17540 0.26526 0.26526 0.26526 0.30717 0.45859 0.45859 0.47018 0.58602 0.58602 0.58602 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 1, } comment : Components of total free energy in Hartree kinetic : 3.28859060482303E+00 hartree : 6.24241183076772E-01 xc : -3.13744571448026E+00 Ewald energy : -8.43581958561899E+00 psp_core : 5.61002511661397E-01 local_psp : -2.39481213826404E+00 non_local_psp : 1.13143731640959E+00 total_energy : -8.36280582239250E+00 total_energy_eV : -2.27563519379765E+02 band_energy : -1.73825273456112E-02 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.35007526E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.35007526E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -3.35007526E-04 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 9.8563E+00 GPa] - sigma(1 1)= -9.85626005E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -9.85626005E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -9.85626005E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 2 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 2, } dimensions: {natom: 2, nkpt: 3, mband: 28, nsppol: 1, nspinor: 2, nspden: 4, mpw: 302, } cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 1. Exchange-correlation functional for the present dataset will be: GGA: Perdew-Burke-Ernzerhof functional - ixc=11 Citation for XC functional: J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996) 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 getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 20 20 ecut(hartree)= 8.000 => boxcut(ratio)= 2.17426 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t91o_DS1_WFK _setup2: Arith. and geom. avg. npw (full set) are 284.625 284.289 ================================================================================ --- !BeginCycle iteration_state: {dtset: 2, } solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-16, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.3628058223925 -8.363E+00 9.352E-17 3.321E-17 At SCF step 1 max residual= 9.35E-17 < tolwfr= 1.00E-16 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.35007524E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.35007524E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -3.35007524E-04 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 2, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1085000, 5.1085000, ] - [ 5.1085000, 0.0000000, 5.1085000, ] - [ 5.1085000, 5.1085000, 0.0000000, ] lattice_lengths: [ 7.22451, 7.22451, 7.22451, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6663072E+02 convergence: {deltae: -8.363E+00, res2: 3.321E-17, residm: 9.352E-17, diffor: null, } etotal : -8.36280582E+00 entropy : 0.00000000E+00 fermie : 1.75402323E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -3.35007524E-04, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -3.35007524E-04, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -3.35007524E-04, ] pressure_GPa: 9.8563E+00 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si] - [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Si] cartesian_forces: # hartree/bohr - [ -1.15960057E-27, 1.15960057E-27, -9.48764099E-28, ] - [ 1.15960057E-27, -1.15960057E-27, 9.48764099E-28, ] force_length_stats: {min: 1.89459765E-27, max: 1.89459765E-27, mean: 1.89459765E-27, } ... Integrated electronic and magnetization densities in atomic spheres: --------------------------------------------------------------------- Radius=ratsph(iatom), smearing ratsm= 0.0000. mag(i)=approximate local magnetic moment. Atom Radius Total density mag(x) mag(y) mag(z) 1 2.00000 1.739693 -0.000000 -0.000000 -0.000000 2 2.00000 1.739693 -0.000000 -0.000000 -0.000000 --------------------------------------------------------------------- Total magnetization (spheres) -0.000000 -0.000000 -0.000000 Total magnetization (exact) 0.000000 -0.000000 -0.000000 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 36.856E-18; max= 93.525E-18 reduced coordinates (array xred) for 2 atoms 0.000000000000 0.000000000000 0.000000000000 0.250000000000 0.250000000000 0.250000000000 rms dE/dt= 6.2803E-27; max dE/dt= 1.0771E-26; dE/dt below (all hartree) 1 -0.000000000000 0.000000000000 0.000000000000 2 0.000000000000 -0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 1.35165088504101 1.35165088504101 1.35165088504101 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 0.00000000000000 -0.00000000000000 2 0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 1.0938465E-27 1.1596006E-27 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 0.00000000000000 -0.00000000000000 2 0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 5.6247842E-26 5.9629054E-26 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.217000000000 10.217000000000 10.217000000000 bohr = 5.406603540164 5.406603540164 5.406603540164 angstroms prteigrs : about to open file t91o_DS2_EIG Fermi (or HOMO) energy (hartree) = 0.17540 Average Vxc (hartree)= -0.33628 Eigenvalues (hartree) for nkpt= 3 k points: kpt# 1, nband= 28, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.26979 -0.26979 0.17540 0.17540 0.17540 0.17540 0.17540 0.17540 0.26526 0.26526 0.26526 0.26526 0.26526 0.26526 0.30717 0.30717 0.45859 0.45859 0.45859 0.45859 0.47018 0.47018 0.58602 0.58602 0.58602 0.58602 0.58602 0.58602 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 2, } comment : Components of total free energy in Hartree kinetic : 3.28859060421090E+00 hartree : 6.24241182531130E-01 xc : -3.13744571421987E+00 Ewald energy : -8.43581958561899E+00 psp_core : 5.61002511661397E-01 local_psp : -2.39481213710371E+00 non_local_psp : 1.13143731614666E+00 total_energy : -8.36280582239250E+00 total_energy_eV : -2.27563519379765E+02 band_energy : -1.73825306019939E-02 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.35007524E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.35007524E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -3.35007524E-04 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 9.8563E+00 GPa] - sigma(1 1)= -9.85625999E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -9.85625999E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -9.85625999E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 3 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 3, } dimensions: {natom: 2, nkpt: 3, mband: 14, nsppol: 1, nspinor: 1, nspden: 1, mpw: 151, } cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 3, gwcalctyp: 2, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 1. Exchange-correlation functional for the present dataset will be: GGA: Perdew-Burke-Ernzerhof functional - ixc=11 Citation for XC functional: J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996) SCREENING: Calculation of the susceptibility and dielectric matrices Based on a program developped by R.W. Godby, V. Olevano, G. Onida, and L. Reining. Incorporated in ABINIT by V. Olevano, G.-M. Rignanese, and M. Torrent. .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 : 3 Reduced coordinates and weights : 1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.12500 2) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.50000 3) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.37500 Together with 48 symmetry operations (time-reversal symmetry not used) yields 8 points in the full Brillouin Zone. ==== Q-mesh for the screening function ==== Number of points in the irreducible wedge : 3 Reduced coordinates and weights : 1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.12500 2) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.50000 3) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.37500 Together with 48 symmetry operations (time-reversal symmetry not used) yields 8 points in the full Brillouin Zone. setmesh: FFT mesh size selected = 20x 20x 20 total number of points = 8000 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] calculating chi0 at frequencies [eV] : 1 0.000000E+00 0.000000E+00 2 2.222222E+00 0.000000E+00 3 4.444444E+00 0.000000E+00 4 6.666667E+00 0.000000E+00 5 8.888889E+00 0.000000E+00 6 1.111111E+01 0.000000E+00 7 1.333333E+01 0.000000E+00 8 1.555556E+01 0.000000E+00 9 1.777778E+01 0.000000E+00 10 2.000000E+01 0.000000E+00 11 0.000000E+00 3.271590E+00 12 0.000000E+00 8.464916E+00 13 0.000000E+00 1.670881E+01 14 0.000000E+00 2.979517E+01 15 0.000000E+00 5.056847E+01 -------------------------------------------------------------------------------- q-point number 1 q = ( 0.000000, 0.000000, 0.000000) [r.l.u.] -------------------------------------------------------------------------------- chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 2 0.000 -15.870 -0.000 0.229 -0.000 0.229 0.000 0.229 -0.000 -0.000 0.000 -7.854 -0.000 -0.150 0.000 -0.150 0.000 -0.150 chi0(G,G') at the 2 th omega 2.2222 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 -0.000 0.000 -0.000 -0.001 0.001 0.001 -0.001 -0.000 0.000 -0.000 0.000 0.000 -0.001 -0.001 0.001 0.001 -0.000 -0.000 2 0.000 -21.260 2.103 -0.691 0.592 -0.691 0.592 -0.691 0.592 -0.000 -2.173 -12.970 -0.590 -1.068 -0.590 -1.068 -0.590 -1.068 chi0(G,G') at the 3 th omega 4.4444 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 0.000 -0.001 -0.002 0.004 0.007 -0.004 -0.007 0.001 0.002 -0.000 0.002 -0.001 -0.007 0.004 0.007 -0.004 -0.002 0.001 2 0.002 -24.321 52.343 -0.269 0.484 -0.269 0.484 -0.269 0.484 0.001 -52.449 -15.271 -0.485 -0.543 -0.485 -0.543 -0.485 -0.543 chi0(G,G') at the 4 th omega 6.6667 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 2 0.000 -16.229 0.464 0.503 -0.086 0.503 -0.086 0.503 -0.086 0.000 -0.726 -4.413 0.054 0.506 0.054 0.506 0.054 0.506 chi0(G,G') at the 5 th omega 8.8889 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 2 -0.000 6.314 -3.364 3.407 -0.742 3.407 -0.742 3.407 -0.742 0.000 -9.870 1.921 -0.688 -5.327 -0.688 -5.327 -0.688 -5.327 chi0(G,G') at the 6 th omega 11.1111 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 2 0.000 -33.012 3.781 -2.510 0.791 -2.510 0.791 -2.510 0.791 -0.000 -9.523 -15.013 -2.072 -4.039 -2.072 -4.039 -2.072 -4.039 chi0(G,G') at the 7 th omega 13.3333 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 2 -0.000 25.611 12.814 6.910 3.647 6.910 3.647 6.910 3.647 0.000 -14.571 37.720 -3.666 6.491 -3.666 6.491 -3.666 6.491 chi0(G,G') at the 8 th omega 15.5556 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 0.000 -0.000 -0.000 0.001 0.000 -0.001 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.001 0.000 -0.001 -0.000 0.000 2 0.000 23.898 8.556 -9.548 0.716 -9.548 0.716 -9.548 0.716 0.000 -84.195 3.150 24.260 -3.234 24.260 -3.234 24.260 -3.234 chi0(G,G') at the 9 th omega 17.7778 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 0.000 -0.000 -0.000 0.001 0.000 -0.001 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.001 0.000 -0.001 -0.000 0.000 2 0.000 -1.317 47.245 0.314 -16.132 0.314 -16.132 0.314 -16.132 0.000 -51.543 15.258 16.526 -4.381 16.526 -4.381 16.526 -4.381 chi0(G,G') at the 10 th omega 20.0000 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 2 -0.000 -1.953 -1.488 -9.498 -0.048 -9.498 -0.048 -9.498 -0.048 0.000 -6.483 2.255 -2.864 -6.008 -2.864 -6.008 -2.864 -6.008 chi0(G,G') at the 11 th omega 0.0000 3.2716 [eV] 1 2 3 4 5 6 7 8 9 1 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 2 0.000 -13.189 -0.000 0.260 -0.000 0.260 0.000 0.260 -0.000 -0.000 -0.000 -5.664 -0.000 -0.127 0.000 -0.127 0.000 -0.127 chi0(G,G') at the 12 th omega 0.0000 8.4649 [eV] 1 2 3 4 5 6 7 8 9 1 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 2 0.000 -8.772 -0.000 0.188 0.000 0.188 0.000 0.188 -0.000 -0.000 -0.000 -3.002 -0.000 -0.195 0.000 -0.195 0.000 -0.195 chi0(G,G') at the 13 th omega 0.0000 16.7088 [eV] 1 2 3 4 5 6 7 8 9 1 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 2 0.000 -4.800 -0.000 0.111 0.000 0.111 0.000 0.111 -0.000 -0.000 -0.000 -1.384 -0.000 -0.167 0.000 -0.167 0.000 -0.167 chi0(G,G') at the 14 th omega 0.0000 29.7952 [eV] 1 2 3 4 5 6 7 8 9 1 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 2 0.000 -2.174 0.000 0.050 0.000 0.050 0.000 0.050 -0.000 -0.000 -0.000 -0.558 -0.000 -0.094 0.000 -0.094 0.000 -0.094 chi0(G,G') at the 15 th omega 0.0000 50.5685 [eV] 1 2 3 4 5 6 7 8 9 1 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 2 0.000 -0.881 0.000 0.019 0.000 0.019 0.000 0.019 -0.000 -0.000 -0.000 -0.213 -0.000 -0.042 0.000 -0.042 0.000 -0.042 For q-point: 0.000010 0.000020 0.000030 dielectric constant = 59.9395 dielectric constant without local fields = 65.1121 Average fulfillment of the sum rule on Im[epsilon] for q-point 1 : 30.28 [%] Heads and wings of the symmetrical epsilon^-1(G,G') Upper and lower wings at the 1 th omega 0.0000 0.0000 [eV] 1 2 3 4 5 6 7 8 9 0.017 0.002 -0.002 -0.007 0.007 0.007 -0.007 -0.002 0.002 -0.000 0.002 0.002 -0.007 -0.007 0.007 0.007 -0.002 -0.002 1 2 3 4 5 6 7 8 9 0.017 0.002 -0.002 -0.007 0.007 0.007 -0.007 -0.002 0.002 -0.000 -0.002 -0.002 0.007 0.007 -0.007 -0.007 0.002 0.002 Upper and lower wings at the 2 th omega 2.2222 0.0000 [eV] 1 2 3 4 5 6 7 8 9 0.006 0.002 -0.002 -0.006 0.006 0.006 -0.006 -0.002 0.002 -0.001 0.002 0.002 -0.006 -0.006 0.006 0.006 -0.002 -0.002 1 2 3 4 5 6 7 8 9 0.006 0.002 -0.002 -0.006 0.006 0.006 -0.006 -0.002 0.002 -0.001 -0.002 -0.002 0.006 0.006 -0.006 -0.006 0.002 0.002 Upper and lower wings at the 3 th omega 4.4444 0.0000 [eV] 1 2 3 4 5 6 7 8 9 -0.019 0.020 0.026 -0.059 -0.078 0.059 0.078 -0.020 -0.026 -0.038 -0.026 0.020 0.078 -0.059 -0.078 0.059 0.026 -0.020 1 2 3 4 5 6 7 8 9 -0.019 -0.026 -0.020 0.078 0.059 -0.078 -0.059 0.026 0.020 -0.038 -0.020 0.026 0.059 -0.078 -0.059 0.078 0.020 -0.026 Upper and lower wings at the 4 th omega 6.6667 0.0000 [eV] 1 2 3 4 5 6 7 8 9 -0.055 0.001 -0.000 -0.003 0.001 0.003 -0.001 -0.001 0.000 -0.004 0.000 0.001 -0.001 -0.003 0.001 0.003 -0.000 -0.001 1 2 3 4 5 6 7 8 9 -0.055 0.000 -0.001 -0.001 0.003 0.001 -0.003 -0.000 0.001 -0.004 -0.001 -0.000 0.003 0.001 -0.003 -0.001 0.001 0.000 Upper and lower wings at the 5 th omega 8.8889 0.0000 [eV] 1 2 3 4 5 6 7 8 9 -0.075 0.027 -0.011 -0.080 0.032 0.080 -0.032 -0.027 0.011 -0.021 0.011 0.027 -0.032 -0.080 0.032 0.080 -0.011 -0.027 1 2 3 4 5 6 7 8 9 -0.075 0.011 -0.027 -0.032 0.080 0.032 -0.080 -0.011 0.027 -0.021 -0.027 -0.011 0.080 0.032 -0.080 -0.032 0.027 0.011 Upper and lower wings at the 6 th omega 11.1111 0.0000 [eV] 1 2 3 4 5 6 7 8 9 -0.216 -0.002 0.006 0.006 -0.017 -0.006 0.017 0.002 -0.006 -0.013 -0.006 -0.002 0.017 0.006 -0.017 -0.006 0.006 0.002 1 2 3 4 5 6 7 8 9 -0.216 -0.006 0.002 0.017 -0.006 -0.017 0.006 0.006 -0.002 -0.013 0.002 0.006 -0.006 -0.017 0.006 0.017 -0.002 -0.006 Upper and lower wings at the 7 th omega 13.3333 0.0000 [eV] 1 2 3 4 5 6 7 8 9 -0.438 -0.015 0.075 0.046 -0.224 -0.046 0.224 0.015 -0.075 -0.107 -0.075 -0.015 0.224 0.046 -0.224 -0.046 0.075 0.015 1 2 3 4 5 6 7 8 9 -0.438 -0.075 0.015 0.224 -0.046 -0.224 0.046 0.075 -0.015 -0.107 0.015 0.075 -0.046 -0.224 0.046 0.224 -0.015 -0.075 Upper and lower wings at the 8 th omega 15.5556 0.0000 [eV] 1 2 3 4 5 6 7 8 9 -0.727 -0.020 0.064 0.059 -0.191 -0.059 0.191 0.020 -0.064 -0.140 -0.064 -0.020 0.191 0.059 -0.191 -0.059 0.064 0.020 1 2 3 4 5 6 7 8 9 -0.727 -0.064 0.020 0.191 -0.059 -0.191 0.059 0.064 -0.020 -0.140 0.020 0.064 -0.059 -0.191 0.059 0.191 -0.020 -0.064 Upper and lower wings at the 9 th omega 17.7778 0.0000 [eV] 1 2 3 4 5 6 7 8 9 -1.097 -0.004 0.078 0.012 -0.235 -0.012 0.235 0.004 -0.078 -0.353 -0.078 -0.004 0.235 0.012 -0.235 -0.012 0.078 0.004 1 2 3 4 5 6 7 8 9 -1.097 -0.078 0.004 0.235 -0.012 -0.235 0.012 0.078 -0.004 -0.353 0.004 0.078 -0.012 -0.235 0.012 0.235 -0.004 -0.078 Upper and lower wings at the 10 th omega 20.0000 0.0000 [eV] 1 2 3 4 5 6 7 8 9 -0.571 0.110 -0.094 -0.331 0.283 0.331 -0.283 -0.110 0.094 -0.102 0.094 0.110 -0.283 -0.331 0.283 0.331 -0.094 -0.110 1 2 3 4 5 6 7 8 9 -0.571 0.094 -0.110 -0.283 0.331 0.283 -0.331 -0.094 0.110 -0.102 -0.110 -0.094 0.331 0.283 -0.331 -0.283 0.110 0.094 Upper and lower wings at the 11 th omega 0.0000 3.2716 [eV] 1 2 3 4 5 6 7 8 9 0.034 0.003 -0.003 -0.010 0.010 0.010 -0.010 -0.003 0.003 0.000 0.003 0.003 -0.010 -0.010 0.010 0.010 -0.003 -0.003 1 2 3 4 5 6 7 8 9 0.034 0.003 -0.003 -0.010 0.010 0.010 -0.010 -0.003 0.003 0.000 -0.003 -0.003 0.010 0.010 -0.010 -0.010 0.003 0.003 Upper and lower wings at the 12 th omega 0.0000 8.4649 [eV] 1 2 3 4 5 6 7 8 9 0.115 0.005 -0.005 -0.016 0.016 0.016 -0.016 -0.005 0.005 0.000 0.005 0.005 -0.016 -0.016 0.016 0.016 -0.005 -0.005 1 2 3 4 5 6 7 8 9 0.115 0.005 -0.005 -0.016 0.016 0.016 -0.016 -0.005 0.005 0.000 -0.005 -0.005 0.016 0.016 -0.016 -0.016 0.005 0.005 Upper and lower wings at the 13 th omega 0.0000 16.7088 [eV] 1 2 3 4 5 6 7 8 9 0.304 0.006 -0.006 -0.018 0.018 0.018 -0.018 -0.006 0.006 0.000 0.006 0.006 -0.018 -0.018 0.018 0.018 -0.006 -0.006 1 2 3 4 5 6 7 8 9 0.304 0.006 -0.006 -0.018 0.018 0.018 -0.018 -0.006 0.006 0.000 -0.006 -0.006 0.018 0.018 -0.018 -0.018 0.006 0.006 Upper and lower wings at the 14 th omega 0.0000 29.7952 [eV] 1 2 3 4 5 6 7 8 9 0.569 0.005 -0.005 -0.015 0.015 0.015 -0.015 -0.005 0.005 -0.000 0.005 0.005 -0.015 -0.015 0.015 0.015 -0.005 -0.005 1 2 3 4 5 6 7 8 9 0.569 0.005 -0.005 -0.015 0.015 0.015 -0.015 -0.005 0.005 -0.000 -0.005 -0.005 0.015 0.015 -0.015 -0.015 0.005 0.005 Upper and lower wings at the 15 th omega 0.0000 50.5685 [eV] 1 2 3 4 5 6 7 8 9 0.789 0.003 -0.003 -0.008 0.008 0.008 -0.008 -0.003 0.003 0.000 0.003 0.003 -0.008 -0.008 0.008 0.008 -0.003 -0.003 1 2 3 4 5 6 7 8 9 0.789 0.003 -0.003 -0.008 0.008 0.008 -0.008 -0.003 0.003 0.000 -0.003 -0.003 0.008 0.008 -0.008 -0.008 0.003 0.003 -------------------------------------------------------------------------------- q-point number 2 q = ( 0.500000, 0.000000, 0.000000) [r.l.u.] -------------------------------------------------------------------------------- chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 -15.076 -2.222 4.532 -1.985 -3.555 -1.985 -3.555 -1.985 -3.555 0.000 -2.222 -4.532 -1.985 3.555 -1.985 3.555 -1.985 3.555 2 -2.222 -12.026 0.000 0.259 0.000 0.259 0.000 0.259 -0.000 2.222 0.000 -6.716 -0.000 0.494 -0.000 0.494 0.000 0.494 chi0(G,G') at the 2 th omega 2.2222 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 -10.319 -4.432 3.944 -2.555 -0.435 -2.555 -0.435 -2.555 -0.435 -1.292 -3.769 -3.321 -2.576 -0.834 -2.576 -0.834 -2.576 -0.834 2 -3.769 -3.825 1.161 -1.775 -0.134 -1.775 -0.134 -1.775 -0.134 4.432 -1.878 -1.682 0.320 -0.688 0.320 -0.688 0.320 -0.688 chi0(G,G') at the 3 th omega 4.4444 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 -14.778 -2.241 1.631 -1.170 -3.073 -1.170 -3.073 -1.170 -3.073 -2.168 2.600 -2.616 -0.824 2.229 -0.824 2.229 -0.824 2.229 2 2.600 -20.844 3.976 -1.159 1.362 -1.159 1.362 -1.159 1.362 2.241 -10.063 -9.074 -1.609 -1.402 -1.609 -1.402 -1.609 -1.402 chi0(G,G') at the 4 th omega 6.6667 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 -3.361 -2.362 -1.020 2.377 -1.937 2.377 -1.937 2.377 -1.937 -3.857 -3.497 5.444 0.736 1.362 0.736 1.362 0.736 1.362 2 -3.497 -4.073 1.717 -1.029 -0.095 -1.029 -0.095 -1.029 -0.095 2.362 -1.357 0.859 0.187 -0.154 0.187 -0.154 0.187 -0.154 chi0(G,G') at the 5 th omega 8.8889 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 -25.193 -0.899 13.814 -2.882 -13.618 -2.882 -13.618 -2.882 -13.618 -18.154 -9.640 8.913 -4.376 1.952 -4.376 1.952 -4.376 1.952 2 -9.640 -14.218 6.845 -0.818 -2.749 -0.818 -2.749 -0.818 -2.749 0.899 -3.025 -8.734 -0.205 1.404 -0.205 1.404 -0.205 1.404 chi0(G,G') at the 6 th omega 11.1111 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 -22.208 6.160 27.081 -13.681 -16.999 -13.681 -16.999 -13.681 -16.999 -44.696 -27.737 2.508 -0.326 -12.366 -0.326 -12.366 -0.326 -12.366 2 -27.737 -20.208 33.606 -2.235 -13.048 -2.235 -13.048 -2.235 -13.048 -6.160 -30.763 -18.147 6.065 2.637 6.065 2.637 6.065 2.637 chi0(G,G') at the 7 th omega 13.3333 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 -4.758 -5.572 7.506 8.780 -4.929 8.780 -4.929 8.780 -4.929 -13.250 -9.497 -4.007 1.392 1.819 1.392 1.819 1.392 1.819 2 -9.497 -5.998 6.822 5.904 2.433 5.904 2.433 5.904 2.433 5.572 -7.957 4.419 -3.405 4.933 -3.405 4.933 -3.405 4.933 chi0(G,G') at the 8 th omega 15.5556 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 14.358 4.102 -0.886 -0.706 2.868 -0.706 2.868 -0.706 2.868 -6.307 0.014 -2.006 3.061 -5.936 3.061 -5.936 3.061 -5.936 2 0.014 1.092 -1.404 0.935 -1.588 0.935 -1.588 0.935 -1.588 -4.102 -2.221 3.124 1.585 -0.770 1.585 -0.770 1.585 -0.770 chi0(G,G') at the 9 th omega 17.7778 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 8.235 3.245 -1.632 2.849 0.480 2.849 0.480 2.849 0.480 -2.095 -0.926 -0.732 0.617 -3.985 0.617 -3.985 0.617 -3.985 2 -0.926 -10.587 -2.527 0.573 -3.809 0.573 -3.809 0.573 -3.809 -3.245 -5.966 1.460 -2.013 -3.840 -2.013 -3.840 -2.013 -3.840 chi0(G,G') at the 10 th omega 20.0000 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 5.276 1.031 -0.742 0.323 1.442 0.323 1.442 0.323 1.442 -0.247 1.064 0.672 0.715 -1.916 0.715 -1.916 0.715 -1.916 2 1.064 14.859 0.503 0.823 3.425 0.823 3.425 0.823 3.425 -1.031 -7.488 2.118 -2.358 2.234 -2.358 2.234 -2.358 2.234 chi0(G,G') at the 11 th omega 0.0000 3.2716 [eV] 1 2 3 4 5 6 7 8 9 1 -11.354 -2.279 3.070 -1.631 -2.160 -1.631 -2.160 -1.631 -2.160 0.000 -2.279 -3.070 -1.631 2.160 -1.631 2.160 -1.631 2.160 2 -2.279 -8.719 0.000 -0.013 0.000 -0.013 0.000 -0.013 -0.000 2.279 -0.000 -4.364 -0.000 0.140 -0.000 0.140 0.000 0.140 chi0(G,G') at the 12 th omega 0.0000 8.4649 [eV] 1 2 3 4 5 6 7 8 9 1 -6.751 -1.601 1.468 -0.910 -1.315 -0.910 -1.315 -0.910 -1.315 0.000 -1.601 -1.468 -0.910 1.315 -0.910 1.315 -0.910 1.315 2 -1.601 -5.702 0.000 0.042 0.000 0.042 0.000 0.042 -0.000 1.601 0.000 -2.295 -0.000 0.044 -0.000 0.044 0.000 0.044 chi0(G,G') at the 13 th omega 0.0000 16.7088 [eV] 1 2 3 4 5 6 7 8 9 1 -3.163 -0.819 0.566 -0.395 -0.650 -0.395 -0.650 -0.395 -0.650 0.000 -0.819 -0.566 -0.395 0.650 -0.395 0.650 -0.395 0.650 2 -0.819 -3.141 0.000 0.058 0.000 0.058 0.000 0.058 -0.000 0.819 0.000 -0.987 -0.000 -0.025 -0.000 -0.025 0.000 -0.025 chi0(G,G') at the 14 th omega 0.0000 29.7952 [eV] 1 2 3 4 5 6 7 8 9 1 -1.272 -0.346 0.204 -0.150 -0.268 -0.150 -0.268 -0.150 -0.268 0.000 -0.346 -0.204 -0.150 0.268 -0.150 0.268 -0.150 0.268 2 -0.346 -1.442 0.000 0.035 0.000 0.035 0.000 0.035 -0.000 0.346 0.000 -0.378 -0.000 -0.038 -0.000 -0.038 0.000 -0.038 chi0(G,G') at the 15 th omega 0.0000 50.5685 [eV] 1 2 3 4 5 6 7 8 9 1 -0.485 -0.135 0.074 -0.056 -0.103 -0.056 -0.103 -0.056 -0.103 0.000 -0.135 -0.074 -0.056 0.103 -0.056 0.103 -0.056 0.103 2 -0.135 -0.591 0.000 0.016 0.000 0.016 0.000 0.016 -0.000 0.135 0.000 -0.141 -0.000 -0.022 -0.000 -0.022 0.000 -0.022 Average fulfillment of the sum rule on Im[epsilon] for q-point 2 : 57.13 [%] -------------------------------------------------------------------------------- q-point number 3 q = ( 0.500000, 0.500000, 0.000000) [r.l.u.] -------------------------------------------------------------------------------- chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 -20.002 -4.479 -0.271 -0.271 -4.479 -0.271 -4.479 -4.479 -0.271 0.000 -4.479 0.271 -0.271 4.479 -0.271 4.479 -4.479 0.271 2 -4.479 -14.115 0.000 0.429 0.000 0.429 0.000 -0.832 -0.000 4.479 0.000 -4.773 -0.000 1.566 -0.000 1.566 0.000 -0.918 chi0(G,G') at the 2 th omega 2.2222 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 -19.810 -3.346 -1.398 -1.440 -3.691 -1.440 -3.691 -3.346 -1.398 -0.600 -3.691 1.440 -1.398 3.346 -1.398 3.346 -3.691 1.440 2 -3.691 -15.449 0.366 -0.313 -0.083 -0.313 -0.083 -0.835 0.106 3.346 -0.867 -4.598 0.014 0.363 0.014 0.363 -0.302 -0.049 chi0(G,G') at the 3 th omega 4.4444 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 -34.492 5.777 -5.870 1.215 -18.601 1.215 -18.601 5.777 -5.870 -73.273 -18.601 -1.215 -5.870 -5.777 -5.870 -5.777 -18.601 -1.215 2 -18.601 -11.762 0.649 -0.534 -3.093 -0.534 -3.093 3.199 0.383 -5.777 -24.478 -0.966 -0.846 1.310 -0.846 1.310 11.414 0.577 chi0(G,G') at the 4 th omega 6.6667 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 -9.470 -2.050 -1.228 -1.075 -2.363 -1.075 -2.363 -2.050 -1.228 -1.058 -2.363 1.075 -1.228 2.050 -1.228 2.050 -2.363 1.075 2 -2.363 -6.992 0.091 -0.175 -0.020 -0.175 -0.020 -1.560 -0.041 2.050 -2.039 -2.764 -0.027 0.002 -0.027 0.002 1.741 1.047 chi0(G,G') at the 5 th omega 8.8889 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 15.309 3.488 -3.975 2.042 -4.461 2.042 -4.461 3.488 -3.975 -26.679 -4.461 -2.042 -3.975 -3.488 -3.975 -3.488 -4.461 -2.042 2 -4.461 -8.214 2.195 0.173 0.519 0.173 0.519 -0.445 -1.883 -3.488 -11.637 -3.172 -2.252 1.371 -2.252 1.371 4.521 0.501 chi0(G,G') at the 6 th omega 11.1111 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 -23.015 2.294 -18.857 1.526 -15.220 1.526 -15.220 2.294 -18.857 -28.068 -15.220 -1.526 -18.857 -2.294 -18.857 -2.294 -15.220 -1.526 2 -15.220 -14.363 -11.417 -3.605 0.229 -3.605 0.229 -8.128 -7.201 -2.294 -16.217 2.513 -1.584 -1.750 -1.584 -1.750 -9.653 -1.665 chi0(G,G') at the 7 th omega 13.3333 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 36.210 4.476 3.543 15.914 3.663 15.914 3.663 4.476 3.543 -18.153 3.663 -15.914 3.543 -4.476 3.543 -4.476 3.663 -15.914 2 3.663 10.870 3.010 -3.164 -0.935 -3.164 -0.935 -3.368 1.647 -4.476 -6.140 4.676 1.234 -2.522 1.234 -2.522 2.159 -3.306 chi0(G,G') at the 8 th omega 15.5556 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 12.597 10.862 2.792 -2.267 -9.589 -2.267 -9.589 10.862 2.792 -42.254 -9.589 2.267 2.792 -10.862 2.792 -10.862 -9.589 2.267 2 -9.589 -2.798 1.305 -1.043 -4.026 -1.043 -4.026 -2.093 0.962 -10.862 -8.193 4.095 1.136 0.288 1.136 0.288 -5.545 -0.125 chi0(G,G') at the 9 th omega 17.7778 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 9.459 1.801 3.150 2.431 0.050 2.431 0.050 1.801 3.150 -1.071 0.050 -2.431 3.150 -1.801 3.150 -1.801 0.050 -2.431 2 0.050 -11.693 -2.011 2.199 -1.967 2.199 -1.967 0.099 5.322 -1.801 -15.367 -8.311 -0.184 -2.369 -0.184 -2.369 3.446 -0.686 chi0(G,G') at the 10 th omega 20.0000 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 6.266 1.119 1.670 0.958 0.315 0.958 0.315 1.119 1.670 -0.561 0.315 -0.958 1.670 -1.119 1.670 -1.119 0.315 -0.958 2 0.315 -13.819 -0.249 5.128 0.171 5.128 0.171 1.658 -0.516 -1.119 -5.349 0.921 1.428 -2.409 1.428 -2.409 0.342 2.734 chi0(G,G') at the 11 th omega 0.0000 3.2716 [eV] 1 2 3 4 5 6 7 8 9 1 -13.787 -2.509 -1.089 -1.089 -2.509 -1.089 -2.509 -2.509 -1.089 0.000 -2.509 1.089 -1.089 2.509 -1.089 2.509 -2.509 1.089 2 -2.509 -9.474 0.000 -0.182 0.000 -0.182 0.000 0.319 -0.000 2.509 -0.000 -2.440 -0.000 0.187 -0.000 0.187 0.000 0.239 chi0(G,G') at the 12 th omega 0.0000 8.4649 [eV] 1 2 3 4 5 6 7 8 9 1 -7.953 -1.551 -0.671 -0.671 -1.551 -0.671 -1.551 -1.551 -0.671 0.000 -1.551 0.671 -0.671 1.551 -0.671 1.551 -1.551 0.671 2 -1.551 -6.115 0.000 -0.085 0.000 -0.085 0.000 0.227 -0.000 1.551 -0.000 -1.429 -0.000 0.043 -0.000 0.043 0.000 0.137 chi0(G,G') at the 13 th omega 0.0000 16.7088 [eV] 1 2 3 4 5 6 7 8 9 1 -3.735 -0.774 -0.301 -0.301 -0.774 -0.301 -0.774 -0.774 -0.301 0.000 -0.774 0.301 -0.301 0.774 -0.301 0.774 -0.774 0.301 2 -0.774 -3.382 0.000 -0.015 0.000 -0.015 0.000 0.116 -0.000 0.774 -0.000 -0.702 -0.000 -0.030 -0.000 -0.030 0.000 0.010 chi0(G,G') at the 14 th omega 0.0000 29.7952 [eV] 1 2 3 4 5 6 7 8 9 1 -1.518 -0.326 -0.113 -0.113 -0.326 -0.113 -0.326 -0.326 -0.113 -0.000 -0.326 0.113 -0.113 0.326 -0.113 0.326 -0.326 0.113 2 -0.326 -1.566 0.000 0.004 0.000 0.004 0.000 0.055 -0.000 0.326 0.000 -0.293 -0.000 -0.037 -0.000 -0.037 0.000 -0.016 chi0(G,G') at the 15 th omega 0.0000 50.5685 [eV] 1 2 3 4 5 6 7 8 9 1 -0.582 -0.127 -0.041 -0.041 -0.127 -0.041 -0.127 -0.127 -0.041 -0.000 -0.127 0.041 -0.041 0.127 -0.041 0.127 -0.127 0.041 2 -0.127 -0.645 0.000 0.004 0.000 0.004 0.000 0.024 -0.000 0.127 0.000 -0.114 -0.000 -0.021 -0.000 -0.021 0.000 -0.010 Average fulfillment of the sum rule on Im[epsilon] for q-point 3 : 52.83 [%] ================================================================================ == DATASET 4 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 4, } dimensions: {natom: 2, nkpt: 3, mband: 28, nsppol: 1, nspinor: 2, nspden: 4, mpw: 302, } cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 4, gwcalctyp: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 2. mkfilename : getscr/=0, take file _SCR from output of DATASET 3. Exchange-correlation functional for the present dataset will be: GGA: Perdew-Burke-Ernzerhof functional - ixc=11 Citation for XC functional: J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996) SIGMA: Calculation of the GW corrections Based on a program developped by R.W. Godby, V. Olevano, G. Onida, and L. Reining. Incorporated in ABINIT by V. Olevano, G.-M. Rignanese, and M. Torrent. .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 : 3 Reduced coordinates and weights : 1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.12500 2) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.50000 3) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.37500 Together with 48 symmetry operations (time-reversal symmetry not used) yields 8 points in the full Brillouin Zone. ==== Q-mesh for screening function ==== Number of points in the irreducible wedge : 3 Reduced coordinates and weights : 1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.12500 2) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.50000 3) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.37500 Together with 48 symmetry operations (time-reversal symmetry not used) yields 8 points in the full Brillouin Zone. setmesh: FFT mesh size selected = 20x 20x 20 total number of points = 8000 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] === KS Band Gaps === >>>> For spin 1 Minimum direct gap = 2.4451 [eV], located at k-point : 0.0000 0.0000 0.0000 Fundamental gap = 0.5896 [eV], Top of valence bands at : 0.0000 0.0000 0.0000 Bottom of conduction at : 0.5000 0.5000 0.0000 SIGMA fundamental parameters: PLASMON POLE MODEL 1 number of plane-waves for SigmaX 283 number of plane-waves for SigmaC and W 27 number of plane-waves for wavefunctions 283 number of bands 28 number of independent spin polarizations 1 number of spinorial components 2 number of k-points in IBZ 3 number of q-points in IBZ 3 number of symmetry operations 48 number of k-points in BZ 8 number of q-points in BZ 8 number of frequencies for dSigma/dE 9 frequency step for dSigma/dE [eV] 0.25 number of omega for Sigma on real axis 0 max omega for Sigma on real axis [eV] 0.00 zcut for avoiding poles [eV] 0.10 EPSILON^-1 parameters (SCR file): dimension of the eps^-1 matrix on file 27 dimension of the eps^-1 matrix used 27 number of plane-waves for wavefunctions 283 number of bands 14 number of q-points in IBZ 3 number of frequencies 15 number of real frequencies 10 number of imag frequencies 5 matrix elements of self-energy operator (all in [eV]) Perturbative Calculation --- !SelfEnergy_ee iteration_state: {dtset: 4, } kpoint : [ 0.000, 0.000, 0.000, ] spin : 1 KS_gap : 2.445 QP_gap : 3.054 Delta_QP_KS: 0.609 data: !SigmaeeData | Band E0 SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E 1 -7.341 -10.464 -16.456 8.171 0.333 -2.007 -9.740 0.725 -6.616 2 -7.341 -10.464 -16.456 8.171 0.333 -2.007 -9.740 0.725 -6.616 3 4.773 -11.450 -13.574 2.957 0.808 -0.237 -10.777 0.673 5.446 4 4.773 -11.450 -13.574 2.957 0.808 -0.237 -10.777 0.673 5.446 5 4.773 -11.450 -13.574 2.957 0.808 -0.237 -10.777 0.673 5.446 6 4.773 -11.450 -13.574 2.957 0.808 -0.237 -10.777 0.673 5.446 7 4.773 -11.450 -13.574 2.958 0.808 -0.237 -10.776 0.674 5.447 8 4.773 -11.450 -13.574 2.958 0.808 -0.237 -10.776 0.674 5.447 9 7.218 -9.994 -4.962 -3.451 0.811 -0.233 -8.712 1.282 8.500 10 7.218 -9.994 -4.962 -3.451 0.811 -0.233 -8.712 1.282 8.500 11 7.218 -9.994 -4.962 -3.451 0.811 -0.233 -8.712 1.282 8.501 12 7.218 -9.994 -4.962 -3.451 0.811 -0.233 -8.712 1.282 8.501 13 7.218 -9.994 -4.962 -3.451 0.811 -0.233 -8.712 1.282 8.500 14 7.218 -9.994 -4.962 -3.451 0.811 -0.233 -8.712 1.282 8.500 ... ================================================================================ == DATASET 5 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 5, } dimensions: {natom: 2, nkpt: 3, mband: 28, nsppol: 1, nspinor: 2, nspden: 4, mpw: 302, } cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 4, gwcalctyp: 7, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 2. mkfilename : getscr/=0, take file _SCR from output of DATASET 3. Exchange-correlation functional for the present dataset will be: GGA: Perdew-Burke-Ernzerhof functional - ixc=11 Citation for XC functional: J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996) SIGMA: Calculation of the GW corrections Based on a program developped by R.W. Godby, V. Olevano, G. Onida, and L. Reining. Incorporated in ABINIT by V. Olevano, G.-M. Rignanese, and M. Torrent. .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 : 3 Reduced coordinates and weights : 1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.12500 2) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.50000 3) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.37500 Together with 48 symmetry operations (time-reversal symmetry not used) yields 8 points in the full Brillouin Zone. ==== Q-mesh for screening function ==== Number of points in the irreducible wedge : 3 Reduced coordinates and weights : 1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.12500 2) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.50000 3) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.37500 Together with 48 symmetry operations (time-reversal symmetry not used) yields 8 points in the full Brillouin Zone. setmesh: FFT mesh size selected = 20x 20x 20 total number of points = 8000 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] === KS Band Gaps === >>>> For spin 1 Minimum direct gap = 2.4451 [eV], located at k-point : 0.0000 0.0000 0.0000 Fundamental gap = 0.5896 [eV], Top of valence bands at : 0.0000 0.0000 0.0000 Bottom of conduction at : 0.5000 0.5000 0.0000 SIGMA fundamental parameters: COHSEX number of plane-waves for SigmaX 283 number of plane-waves for SigmaC and W 27 number of plane-waves for wavefunctions 283 number of bands 28 number of independent spin polarizations 1 number of spinorial components 2 number of k-points in IBZ 3 number of q-points in IBZ 3 number of symmetry operations 48 number of k-points in BZ 8 number of q-points in BZ 8 number of frequencies for dSigma/dE 1 frequency step for dSigma/dE [eV] 0.00 number of omega for Sigma on real axis 0 max omega for Sigma on real axis [eV] 0.00 zcut for avoiding poles [eV] 0.10 EPSILON^-1 parameters (SCR file): dimension of the eps^-1 matrix on file 27 dimension of the eps^-1 matrix used 27 number of plane-waves for wavefunctions 283 number of bands 14 number of q-points in IBZ 3 number of frequencies 15 number of real frequencies 10 number of imag frequencies 5 matrix elements of self-energy operator (all in [eV]) Perturbative Calculation --- !SelfEnergy_ee iteration_state: {dtset: 5, } kpoint : [ 0.000, 0.000, 0.000, ] spin : 1 KS_gap : 2.445 QP_gap : 3.211 Delta_QP_KS: 0.765 data: !SigmaeeData | Band E0 SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E 1 -7.341 -10.464 -16.456 4.153 1.000 0.000 -12.303 -1.838 -9.180 2 -7.341 -10.464 -16.456 4.153 1.000 0.000 -12.303 -1.838 -9.180 3 4.773 -11.450 -13.574 1.110 1.000 0.000 -12.464 -1.014 3.759 4 4.773 -11.450 -13.574 1.110 1.000 0.000 -12.464 -1.014 3.759 5 4.773 -11.450 -13.574 1.110 1.000 0.000 -12.464 -1.014 3.759 6 4.773 -11.450 -13.574 1.110 1.000 0.000 -12.464 -1.014 3.759 7 4.773 -11.450 -13.574 1.110 1.000 0.000 -12.464 -1.014 3.759 8 4.773 -11.450 -13.574 1.110 1.000 0.000 -12.464 -1.014 3.759 9 7.218 -9.994 -4.962 -5.280 1.000 0.000 -10.242 -0.248 6.970 10 7.218 -9.994 -4.962 -5.280 1.000 0.000 -10.242 -0.248 6.970 11 7.218 -9.994 -4.962 -5.280 1.000 0.000 -10.243 -0.248 6.970 12 7.218 -9.994 -4.962 -5.280 1.000 0.000 -10.243 -0.248 6.970 13 7.218 -9.994 -4.962 -5.281 1.000 0.000 -10.243 -0.249 6.969 14 7.218 -9.994 -4.962 -5.281 1.000 0.000 -10.243 -0.249 6.969 ... ================================================================================ == DATASET 6 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 6, } dimensions: {natom: 2, nkpt: 3, mband: 28, nsppol: 1, nspinor: 2, nspden: 4, mpw: 302, } cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 4, gwcalctyp: 2, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 2. mkfilename : getscr/=0, take file _SCR from output of DATASET 3. Exchange-correlation functional for the present dataset will be: GGA: Perdew-Burke-Ernzerhof functional - ixc=11 Citation for XC functional: J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996) SIGMA: Calculation of the GW corrections Based on a program developped by R.W. Godby, V. Olevano, G. Onida, and L. Reining. Incorporated in ABINIT by V. Olevano, G.-M. Rignanese, and M. Torrent. .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 : 3 Reduced coordinates and weights : 1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.12500 2) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.50000 3) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.37500 Together with 48 symmetry operations (time-reversal symmetry not used) yields 8 points in the full Brillouin Zone. ==== Q-mesh for screening function ==== Number of points in the irreducible wedge : 3 Reduced coordinates and weights : 1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.12500 2) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.50000 3) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.37500 Together with 48 symmetry operations (time-reversal symmetry not used) yields 8 points in the full Brillouin Zone. setmesh: FFT mesh size selected = 20x 20x 20 total number of points = 8000 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] === KS Band Gaps === >>>> For spin 1 Minimum direct gap = 2.4451 [eV], located at k-point : 0.0000 0.0000 0.0000 Fundamental gap = 0.5896 [eV], Top of valence bands at : 0.0000 0.0000 0.0000 Bottom of conduction at : 0.5000 0.5000 0.0000 SIGMA fundamental parameters: CONTOUR DEFORMATION number of plane-waves for SigmaX 283 number of plane-waves for SigmaC and W 27 number of plane-waves for wavefunctions 283 number of bands 28 number of independent spin polarizations 1 number of spinorial components 2 number of k-points in IBZ 3 number of q-points in IBZ 3 number of symmetry operations 48 number of k-points in BZ 8 number of q-points in BZ 8 number of frequencies for dSigma/dE 9 frequency step for dSigma/dE [eV] 0.25 number of omega for Sigma on real axis 0 max omega for Sigma on real axis [eV] 0.00 zcut for avoiding poles [eV] 0.10 EPSILON^-1 parameters (SCR file): dimension of the eps^-1 matrix on file 27 dimension of the eps^-1 matrix used 27 number of plane-waves for wavefunctions 283 number of bands 14 number of q-points in IBZ 3 number of frequencies 15 number of real frequencies 10 number of imag frequencies 5 matrix elements of self-energy operator (all in [eV]) Perturbative Calculation --- !SelfEnergy_ee iteration_state: {dtset: 6, } kpoint : [ 0.000, 0.000, 0.000, ] spin : 1 KS_gap : 2.445 QP_gap : 3.091 Delta_QP_KS: 0.645 data: !SigmaeeData | Band E0 SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E 1 -7.341 -10.464 -16.456 6.835 0.813 -0.230 -9.779 0.686 -6.656 1 0.000 0.000 0.000 0.899 0.000 0.000 0.731 0.731 0.731 2 -7.341 -10.464 -16.456 6.835 0.813 -0.230 -9.779 0.686 -6.656 2 0.000 0.000 0.000 0.899 0.000 0.000 0.731 0.731 0.731 3 4.773 -11.450 -13.574 2.951 0.798 -0.254 -10.790 0.660 5.433 3 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 4 4.773 -11.450 -13.574 2.951 0.798 -0.254 -10.790 0.660 5.433 4 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 5 4.773 -11.450 -13.574 2.951 0.798 -0.254 -10.791 0.659 5.432 5 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 6 4.773 -11.450 -13.574 2.951 0.798 -0.254 -10.791 0.659 5.432 6 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 7 4.773 -11.450 -13.574 2.951 0.798 -0.254 -10.790 0.660 5.433 7 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 8 4.773 -11.450 -13.574 2.951 0.798 -0.254 -10.790 0.660 5.433 8 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 9 7.218 -9.994 -4.962 -3.415 0.807 -0.239 -8.689 1.305 8.523 9 0.000 0.000 0.000 -0.007 0.000 0.000 -0.006 -0.006 -0.006 10 7.218 -9.994 -4.962 -3.415 0.807 -0.239 -8.689 1.305 8.523 10 0.000 0.000 0.000 -0.007 0.000 0.000 -0.006 -0.006 -0.006 11 7.218 -9.994 -4.962 -3.414 0.807 -0.239 -8.689 1.305 8.523 11 0.000 0.000 0.000 -0.007 0.000 0.000 -0.006 -0.006 -0.006 12 7.218 -9.994 -4.962 -3.414 0.807 -0.239 -8.689 1.305 8.523 12 0.000 0.000 0.000 -0.007 0.000 0.000 -0.006 -0.006 -0.006 13 7.218 -9.994 -4.962 -3.415 0.807 -0.239 -8.689 1.305 8.523 13 0.000 0.000 0.000 -0.007 0.000 0.000 -0.006 -0.006 -0.006 14 7.218 -9.994 -4.962 -3.415 0.807 -0.239 -8.689 1.305 8.523 14 0.000 0.000 0.000 -0.007 0.000 0.000 -0.006 -0.006 -0.006 ... == 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 awtr 0 bdgw 1 14 ecut 8.00000000E+00 Hartree ecuteps 2.00000000E+00 Hartree ecutsigx 8.00000000E+00 Hartree ecutwfn1 0.00000000E+00 Hartree ecutwfn2 0.00000000E+00 Hartree ecutwfn3 8.00000000E+00 Hartree ecutwfn4 8.00000000E+00 Hartree ecutwfn5 8.00000000E+00 Hartree ecutwfn6 8.00000000E+00 Hartree etotal1 -8.3628058224E+00 etotal2 -8.3628058224E+00 etotal3 0.0000000000E+00 etotal4 0.0000000000E+00 etotal5 0.0000000000E+00 etotal6 0.0000000000E+00 fcart1 1.0541823326E-28 3.1625469979E-28 -3.1625469979E-28 -1.0541823326E-28 -3.1625469979E-28 3.1625469979E-28 fcart2 -1.1596005659E-27 1.1596005659E-27 -9.4876409938E-28 1.1596005659E-27 -1.1596005659E-27 9.4876409938E-28 fcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 fcart4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 fcart5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 fcart6 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 - fftalg 312 freqremax 7.34986508E-01 Hartree getscr1 0 getscr2 0 getscr3 0 getscr4 3 getscr5 3 getscr6 3 getwfk1 0 getwfk2 1 getwfk3 1 getwfk4 2 getwfk5 2 getwfk6 2 gwcalctyp1 0 gwcalctyp2 0 gwcalctyp3 2 gwcalctyp4 0 gwcalctyp5 7 gwcalctyp6 2 - gwpara 1 inclvkb 0 istwfk1 2 3 7 istwfk2 1 1 1 istwfk3 2 3 7 istwfk4 1 1 1 istwfk5 1 1 1 istwfk6 1 1 1 ixc 11 jdtset 1 2 3 4 5 6 kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 kptopt 4 kptrlatt 2 0 0 0 2 0 0 0 2 kptrlen 1.44490200E+01 P mkmem 3 natom 2 nband1 14 nband2 28 nband3 14 nband4 28 nband5 28 nband6 28 ndtset 6 nfreqim 5 nfreqre 10 ngfft 20 20 20 nkpt 3 nkptgw 1 npweps1 0 npweps2 0 npweps3 27 npweps4 27 npweps5 27 npweps6 27 npwsigx1 0 npwsigx2 0 npwsigx3 283 npwsigx4 283 npwsigx5 283 npwsigx6 283 npwwfn1 0 npwwfn2 0 npwwfn3 283 npwwfn4 283 npwwfn5 283 npwwfn6 283 nspden1 1 nspden2 4 nspden3 1 nspden4 4 nspden5 4 nspden6 4 nspinor1 1 nspinor2 2 nspinor3 1 nspinor4 2 nspinor5 2 nspinor6 2 nsym 48 ntypat 1 occ1 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 occ2 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 occ3 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 occ4 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 occ5 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 occ6 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 optdriver1 0 optdriver2 0 optdriver3 3 optdriver4 4 optdriver5 4 optdriver6 4 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 so_psp 0 spgroup 227 strten1 -3.3500752629E-04 -3.3500752629E-04 -3.3500752629E-04 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten2 -3.3500752420E-04 -3.3500752420E-04 -3.3500752420E-04 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten6 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 symchi 0 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 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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 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] 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 - - [2] 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 - - [3] 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 - - [4] 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 - - And optionally: - - [5] ABINIT: First-principles approach of materials and nanosystem properties. - Computer Phys. Comm. 180, 2582-2615 (2009). - X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval, - D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi - S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet, - M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf, - M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger - Comment: the third 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/ABINIT_CPC_v10.pdf . - The licence allows the authors to put it on the Web. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009 - - Proc. 0 individual time (sec): cpu= 6.6 wall= 6.7 ================================================================================ Calculation completed. .Delivered 24 WARNINGs and 12 COMMENTs to log file. +Overall time at end (sec) : cpu= 6.6 wall= 6.7