.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_t93/t93.abi - output file -> t93.abo - root for input files -> t93i - root for output files -> t93o 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 = 24 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 2 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 2 - mband = 32 mffmem = 1 mkmem = 3 mpw = 544 nfft = 13824 nkpt = 3 ================================================================================ P This job should need less than 7.254 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.799 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 = 7 lnmax = 7 mgfft = 24 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 2 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 2 - mband = 32 mffmem = 1 mkmem = 3 mpw = 544 nfft = 13824 nkpt = 3 ================================================================================ P This job should need less than 7.254 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.799 Mbytes ; DEN or POT disk file : 0.107 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 = 24 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 2 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 2 - mband = 32 mffmem = 1 mkmem = 3 mpw = 544 nfft = 13824 nkpt = 3 ================================================================================ P This job should need less than 7.254 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.799 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 =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 bdgw 1 12 1 12 1 12 ecut 1.20000000E+01 Hartree ecuteps 2.00000000E+00 Hartree ecutsigx 8.00000000E+00 Hartree ecutwfn1 0.00000000E+00 Hartree ecutwfn2 1.20000000E+01 Hartree ecutwfn3 1.20000000E+01 Hartree - fftalg 312 freqremax1 0.00000000E+00 Hartree freqremax2 5.51239881E-01 Hartree freqremax3 0.00000000E+00 Hartree getscr1 0 getscr2 0 getscr3 2 getwfk1 0 getwfk2 1 getwfk3 1 gwcalctyp 2 inclvkb 0 istwfk 1 1 1 ixc 11 jdtset 1 2 3 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 kptgw 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 kptrlatt 2 0 0 0 2 0 0 0 2 kptrlen 1.44490200E+01 P mkmem 3 natom 2 nband 32 ndtset 3 nfreqim1 -1 nfreqim2 5 nfreqim3 -1 nfreqre1 -1 nfreqre2 15 nfreqre3 -1 ngfft 24 24 24 nkpt 3 nkptgw 3 nomegasf1 100 nomegasf2 250 nomegasf3 100 npweps1 0 npweps2 27 npweps3 27 npwsigx1 0 npwsigx2 283 npwsigx3 283 npwwfn1 0 npwwfn2 531 npwwfn3 531 nspinor 2 nsym 48 ntypat 1 occ 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 0.000000 0.000000 0.000000 0.000000 optdriver1 0 optdriver2 3 optdriver3 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 spmeth1 0 spmeth2 1 spmeth3 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 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. ================================================================================ == 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: 32, nsppol: 1, nspinor: 2, nspden: 1, mpw: 544, } 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: 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= 24 24 24 ecut(hartree)= 12.000 => boxcut(ratio)= 2.13033 --- 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 534.875 534.793 ================================================================================ --- !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 -8.3608235884002 -8.361E+00 9.859E-03 7.458E+00 ETOT 2 -8.3662952006456 -5.472E-03 4.101E-03 2.049E-01 ETOT 3 -8.3663857221175 -9.052E-05 1.910E-03 1.330E-03 ETOT 4 -8.3663861731742 -4.511E-07 1.868E-03 4.231E-05 ETOT 5 -8.3663861801635 -6.989E-09 7.439E-04 2.051E-06 ETOT 6 -8.3663861805121 -3.486E-10 2.691E-04 5.562E-08 ETOT 7 -8.3663861805202 -8.059E-12 6.890E-05 1.302E-10 ETOT 8 -8.3663861805202 1.066E-14 2.209E-05 7.090E-13 ETOT 9 -8.3663861805202 5.329E-15 5.443E-06 1.724E-15 ETOT 10 -8.3663861805202 -8.527E-14 1.740E-06 2.346E-17 ETOT 11 -8.3663861805202 3.730E-14 4.287E-07 2.670E-19 ETOT 12 -8.3663861805202 -3.020E-14 1.381E-07 3.340E-21 ETOT 13 -8.3663861805202 6.395E-14 3.409E-08 2.125E-23 ETOT 14 -8.3663861805202 -3.197E-14 1.108E-08 3.987E-25 ETOT 15 -8.3663861805202 -1.776E-15 2.740E-09 4.693E-26 ETOT 16 -8.3663861805202 -1.243E-14 8.989E-10 4.783E-26 ETOT 17 -8.3663861805202 -3.553E-15 2.227E-10 3.857E-26 ETOT 18 -8.3663861805202 0.000E+00 7.363E-11 4.523E-26 ETOT 19 -8.3663861805202 -3.553E-15 1.827E-11 3.693E-26 ETOT 20 -8.3663861805202 -1.776E-15 6.066E-12 3.836E-26 ETOT 21 -8.3663861805202 0.000E+00 1.494E-12 3.462E-26 ETOT 22 -8.3663861805202 1.776E-15 4.738E-13 3.748E-26 ETOT 23 -8.3663861805202 -1.776E-15 1.374E-13 3.285E-26 ETOT 24 -8.3663861805202 0.000E+00 5.357E-14 2.609E-26 ETOT 25 -8.3663861805202 -1.776E-15 1.657E-14 3.017E-26 ETOT 26 -8.3663861805202 3.553E-15 6.432E-15 2.957E-26 ETOT 27 -8.3663861805202 0.000E+00 1.973E-15 2.523E-26 ETOT 28 -8.3663861805202 -3.553E-15 7.686E-16 2.702E-26 ETOT 29 -8.3663861805202 0.000E+00 2.350E-16 2.739E-26 ETOT 30 -8.3663861805202 5.329E-15 9.360E-17 2.544E-26 At SCF step 30 max residual= 9.36E-17 < tolwfr= 1.00E-16 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.88625423E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.88625423E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -3.88625423E-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: 5.329E-15, res2: 2.544E-26, residm: 9.360E-17, diffor: null, } etotal : -8.36638618E+00 entropy : 0.00000000E+00 fermie : 1.75191570E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -3.88625423E-04, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -3.88625423E-04, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -3.88625423E-04, ] pressure_GPa: 1.1434E+01 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 - [ -9.88295937E-30, 3.50324616E-46, 9.88295937E-30, ] - [ 9.88295937E-30, 0.00000000E+00, -9.88295937E-30, ] force_length_stats: {min: 1.39766152E-29, max: 1.39766152E-29, mean: 1.39766152E-29, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.82871097 2 2.00000 1.82871097 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 48.309E-18; max= 93.601E-18 reduced coordinates (array xred) for 2 atoms 0.000000000000 0.000000000000 0.000000000000 0.250000000000 0.250000000000 0.250000000000 rms dE/dt= 5.7482E-29; max dE/dt= 8.4145E-29; 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= 8.0694025E-30 9.8829594E-30 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= 4.1494533E-28 5.0820216E-28 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 t93o_DS1_EIG Fermi (or HOMO) energy (hartree) = 0.17519 Average Vxc (hartree)= -0.33623 Eigenvalues (hartree) for nkpt= 3 k points: kpt# 1, nband= 32, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.27008 -0.27008 0.17519 0.17519 0.17519 0.17519 0.17519 0.17519 0.26480 0.26480 0.26480 0.26480 0.26480 0.26480 0.30422 0.30422 0.45451 0.45451 0.45451 0.45451 0.46949 0.46949 0.58441 0.58441 0.58441 0.58441 0.58441 0.58441 0.74498 0.74498 1.02810 1.02810 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 : 3.29660454276292E+00 hartree : 6.26192467228721E-01 xc : -3.13838997666425E+00 Ewald energy : -8.43581958561899E+00 psp_core : 5.61002511661397E-01 local_psp : -2.40541093389006E+00 non_local_psp : 1.12943479400004E+00 total_energy : -8.36638618052023E+00 total_energy_eV : -2.27660945879135E+02 band_energy : -1.88754758765131E-02 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.88625423E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.88625423E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -3.88625423E-04 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.1434E+01 GPa] - sigma(1 1)= -1.14337528E+01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.14337528E+01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.14337528E+01 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: 32, nsppol: 1, nspinor: 2, nspden: 1, mpw: 544, } 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: 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 and time-reversal symmetry 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 and time-reversal symmetry yields 8 points in the full Brillouin Zone. setmesh: FFT mesh size selected = 20x 20x 20 total number of points = 8000 - screening: taking advantage of time-reversal symmetry - Maximum band index for partially occupied states nbvw = 8 - Remaining bands to be divided among processors nbcw = 24 - Number of bands treated by each node ~24 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 1.071429E+00 0.000000E+00 3 2.142857E+00 0.000000E+00 4 3.214286E+00 0.000000E+00 5 4.285714E+00 0.000000E+00 6 5.357143E+00 0.000000E+00 7 6.428571E+00 0.000000E+00 8 7.500000E+00 0.000000E+00 9 8.571429E+00 0.000000E+00 10 9.642857E+00 0.000000E+00 11 1.071429E+01 0.000000E+00 12 1.178571E+01 0.000000E+00 13 1.285714E+01 0.000000E+00 14 1.392857E+01 0.000000E+00 15 1.500000E+01 0.000000E+00 16 0.000000E+00 3.271590E+00 17 0.000000E+00 8.464916E+00 18 0.000000E+00 1.670881E+01 19 0.000000E+00 2.979517E+01 20 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 -16.632 0.000 0.159 0.010 0.157 -0.002 0.165 -0.008 -0.000 -0.000 -8.023 0.010 -0.085 -0.002 -0.083 -0.008 -0.091 chi0(G,G') at the 2 th omega 1.0714 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 -17.201 0.207 0.129 0.017 0.128 0.005 0.135 -0.001 -0.000 -0.272 -8.531 0.003 -0.114 -0.009 -0.112 -0.015 -0.119 chi0(G,G') at the 3 th omega 2.1429 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 -21.180 1.480 -0.490 0.371 -0.491 0.359 -0.484 0.353 -0.000 -1.552 -12.309 -0.351 -0.732 -0.363 -0.730 -0.369 -0.737 chi0(G,G') at the 4 th omega 3.2143 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 -21.095 2.259 1.824 -0.483 1.822 -0.495 1.830 -0.501 -0.000 -2.421 -11.721 0.529 1.540 0.517 1.542 0.511 1.535 chi0(G,G') at the 5 th omega 4.2857 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 -0.000 0.000 -0.002 -0.001 0.005 0.001 -0.005 -0.000 0.002 -0.000 0.002 0.000 -0.005 -0.001 0.005 0.001 -0.002 -0.000 2 0.002 -36.486 19.863 -0.410 0.016 -0.412 0.004 -0.404 -0.002 -0.000 -19.973 -26.927 0.005 -0.545 -0.008 -0.543 -0.014 -0.551 chi0(G,G') at the 6 th omega 5.3571 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 -9.316 0.813 0.088 -0.016 0.086 -0.028 0.094 -0.035 0.000 -0.948 1.154 0.028 0.007 0.015 0.009 0.009 0.001 chi0(G,G') at the 7 th omega 6.4286 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 -15.863 0.433 0.342 -0.060 0.340 -0.073 0.348 -0.079 0.000 -0.662 -3.853 0.055 0.436 0.042 0.438 0.036 0.430 chi0(G,G') at the 8 th omega 7.5000 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 0.000 -0.000 -0.000 0.000 0.001 -0.000 -0.001 0.000 0.000 -0.000 0.000 -0.000 -0.001 0.000 0.001 -0.000 -0.000 0.000 2 0.000 -28.269 12.408 1.991 -4.061 1.989 -4.075 1.997 -4.081 0.000 -13.166 -12.328 3.976 2.688 3.963 2.690 3.956 2.682 chi0(G,G') at the 9 th omega 8.5714 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 3.814 10.343 -1.054 -5.524 -1.056 -5.538 -1.048 -5.545 0.000 -40.235 13.905 -5.599 -1.144 -5.612 -1.142 -5.619 -1.151 chi0(G,G') at the 10 th omega 9.6429 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 -10.799 0.224 0.582 0.002 0.580 -0.013 0.589 -0.020 0.000 -1.321 -2.325 -0.022 -2.412 -0.036 -2.410 -0.044 -2.419 chi0(G,G') at the 11 th omega 10.7143 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 -22.450 0.693 -1.061 0.336 -1.063 0.321 -1.054 0.314 -0.000 -2.574 -9.119 -0.163 -2.327 -0.178 -2.325 -0.186 -2.334 chi0(G,G') at the 12 th omega 11.7857 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 -12.798 -26.230 0.818 4.576 0.815 4.560 0.825 4.552 -0.000 -32.178 -15.633 3.987 1.150 3.971 1.152 3.963 1.142 chi0(G,G') at the 13 th omega 12.8571 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 -18.537 43.192 -3.298 -5.659 -3.300 -5.675 -3.290 -5.684 0.000 -44.619 -10.840 5.752 -3.478 5.735 -3.475 5.727 -3.486 chi0(G,G') at the 14 th omega 13.9286 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 -7.328 -18.730 3.044 -2.346 3.041 -2.364 3.053 -2.373 0.000 -24.082 13.636 -2.489 2.270 -2.507 2.273 -2.517 2.261 chi0(G,G') at the 15 th omega 15.0000 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 -9.811 3.829 8.720 1.455 8.717 1.435 8.730 1.425 0.000 -9.618 8.362 0.146 1.331 0.126 1.334 0.115 1.321 No. of calculated frequencies > 15, stop printing For q-point: 0.000010 0.000020 0.000030 dielectric constant = 64.7558 dielectric constant without local fields = 70.4347 Average fulfillment of the sum rule on Im[epsilon] for q-point 1 : 35.06 [%] 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 0.015 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 0.015 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 1.0714 0.0000 [eV] 1 2 3 4 5 6 7 8 9 0.014 0.002 -0.002 -0.007 0.007 0.007 -0.007 -0.002 0.002 -0.001 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 0.014 0.002 -0.002 -0.007 0.007 0.007 -0.007 -0.002 0.002 -0.001 -0.002 -0.002 0.007 0.007 -0.007 -0.007 0.002 0.002 Upper and lower wings at the 3 th omega 2.1429 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 4 th omega 3.2143 0.0000 [eV] 1 2 3 4 5 6 7 8 9 0.004 0.007 0.004 -0.021 -0.012 0.021 0.012 -0.007 -0.004 -0.019 -0.004 0.007 0.012 -0.021 -0.012 0.021 0.004 -0.007 1 2 3 4 5 6 7 8 9 0.004 -0.004 -0.007 0.012 0.021 -0.012 -0.021 0.004 0.007 -0.019 -0.007 0.004 0.021 -0.012 -0.021 0.012 0.007 -0.004 Upper and lower wings at the 5 th omega 4.2857 0.0000 [eV] 1 2 3 4 5 6 7 8 9 -0.026 0.001 0.018 -0.004 -0.053 0.004 0.053 -0.001 -0.018 -0.017 -0.018 0.001 0.053 -0.004 -0.053 0.004 0.018 -0.001 1 2 3 4 5 6 7 8 9 -0.026 -0.018 -0.001 0.053 0.004 -0.053 -0.004 0.018 0.001 -0.017 -0.001 0.018 0.004 -0.053 -0.004 0.053 0.001 -0.018 Upper and lower wings at the 6 th omega 5.3571 0.0000 [eV] 1 2 3 4 5 6 7 8 9 -0.023 0.005 -0.004 -0.015 0.012 0.015 -0.012 -0.005 0.004 -0.003 0.004 0.005 -0.012 -0.015 0.012 0.015 -0.004 -0.005 1 2 3 4 5 6 7 8 9 -0.023 0.004 -0.005 -0.012 0.015 0.012 -0.015 -0.004 0.005 -0.003 -0.005 -0.004 0.015 0.012 -0.015 -0.012 0.005 0.004 Upper and lower wings at the 7 th omega 6.4286 0.0000 [eV] 1 2 3 4 5 6 7 8 9 -0.056 0.001 -0.001 -0.004 0.002 0.004 -0.002 -0.001 0.001 -0.004 0.001 0.001 -0.002 -0.004 0.002 0.004 -0.001 -0.001 1 2 3 4 5 6 7 8 9 -0.056 0.001 -0.001 -0.002 0.004 0.002 -0.004 -0.001 0.001 -0.004 -0.001 -0.001 0.004 0.002 -0.004 -0.002 0.001 0.001 Upper and lower wings at the 8 th omega 7.5000 0.0000 [eV] 1 2 3 4 5 6 7 8 9 -0.123 0.002 0.020 -0.007 -0.060 0.007 0.060 -0.002 -0.020 -0.047 -0.020 0.002 0.060 -0.007 -0.060 0.007 0.020 -0.002 1 2 3 4 5 6 7 8 9 -0.123 -0.020 -0.002 0.060 0.007 -0.060 -0.007 0.020 0.002 -0.047 -0.002 0.020 0.007 -0.060 -0.007 0.060 0.002 -0.020 Upper and lower wings at the 9 th omega 8.5714 0.0000 [eV] 1 2 3 4 5 6 7 8 9 -0.156 0.012 0.030 -0.036 -0.089 0.036 0.089 -0.012 -0.030 -0.062 -0.030 0.012 0.089 -0.036 -0.089 0.036 0.030 -0.012 1 2 3 4 5 6 7 8 9 -0.156 -0.030 -0.012 0.089 0.036 -0.089 -0.036 0.030 0.012 -0.062 -0.012 0.030 0.036 -0.089 -0.036 0.089 0.012 -0.030 Upper and lower wings at the 10 th omega 9.6429 0.0000 [eV] 1 2 3 4 5 6 7 8 9 -0.199 0.007 -0.005 -0.020 0.015 0.020 -0.015 -0.007 0.005 -0.017 0.005 0.007 -0.015 -0.020 0.015 0.020 -0.005 -0.007 1 2 3 4 5 6 7 8 9 -0.199 0.005 -0.007 -0.015 0.020 0.015 -0.020 -0.005 0.007 -0.017 -0.007 -0.005 0.020 0.015 -0.020 -0.015 0.007 0.005 Upper and lower wings at the 11 th omega 10.7143 0.0000 [eV] 1 2 3 4 5 6 7 8 9 -0.366 -0.002 0.005 0.006 -0.016 -0.006 0.016 0.002 -0.005 -0.038 -0.005 -0.002 0.016 0.006 -0.016 -0.006 0.005 0.002 1 2 3 4 5 6 7 8 9 -0.366 -0.005 0.002 0.016 -0.006 -0.016 0.006 0.005 -0.002 -0.038 0.002 0.005 -0.006 -0.016 0.006 0.016 -0.002 -0.005 Upper and lower wings at the 12 th omega 11.7857 0.0000 [eV] 1 2 3 4 5 6 7 8 9 -0.746 -0.007 0.020 0.022 -0.061 -0.022 0.061 0.007 -0.020 -0.140 -0.020 -0.007 0.061 0.022 -0.061 -0.022 0.020 0.007 1 2 3 4 5 6 7 8 9 -0.746 -0.020 0.007 0.061 -0.022 -0.061 0.022 0.020 -0.007 -0.140 0.007 0.020 -0.022 -0.061 0.022 0.061 -0.007 -0.020 Upper and lower wings at the 13 th omega 12.8571 0.0000 [eV] 1 2 3 4 5 6 7 8 9 -0.680 0.022 0.042 -0.067 -0.125 0.067 0.125 -0.022 -0.042 -0.549 -0.042 0.022 0.125 -0.067 -0.125 0.067 0.042 -0.022 1 2 3 4 5 6 7 8 9 -0.680 -0.042 -0.022 0.125 0.067 -0.125 -0.067 0.042 0.022 -0.549 -0.022 0.042 0.067 -0.125 -0.067 0.125 0.022 -0.042 Upper and lower wings at the 14 th omega 13.9286 0.0000 [eV] 1 2 3 4 5 6 7 8 9 -1.560 0.075 -0.088 -0.224 0.265 0.224 -0.265 -0.075 0.088 -1.043 0.088 0.075 -0.265 -0.224 0.265 0.224 -0.088 -0.075 1 2 3 4 5 6 7 8 9 -1.560 0.088 -0.075 -0.265 0.224 0.265 -0.224 -0.088 0.075 -1.043 -0.075 -0.088 0.224 0.265 -0.224 -0.265 0.075 0.088 Upper and lower wings at the 15 th omega 15.0000 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1.477 0.015 -0.041 -0.046 0.122 0.046 -0.122 -0.015 0.041 -0.486 0.041 0.015 -0.122 -0.046 0.122 0.046 -0.041 -0.015 1 2 3 4 5 6 7 8 9 1.477 0.041 -0.015 -0.122 0.046 0.122 -0.046 -0.041 0.015 -0.486 -0.015 -0.041 0.046 0.122 -0.046 -0.122 0.015 0.041 Upper and lower wings at the 16 th omega 0.0000 3.2716 [eV] 1 2 3 4 5 6 7 8 9 0.031 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 0.031 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 17 th omega 0.0000 8.4649 [eV] 1 2 3 4 5 6 7 8 9 0.088 0.005 -0.005 -0.014 0.014 0.014 -0.014 -0.005 0.005 0.000 0.005 0.005 -0.014 -0.014 0.014 0.014 -0.005 -0.005 1 2 3 4 5 6 7 8 9 0.088 0.005 -0.005 -0.014 0.014 0.014 -0.014 -0.005 0.005 0.000 -0.005 -0.005 0.014 0.014 -0.014 -0.014 0.005 0.005 Upper and lower wings at the 18 th omega 0.0000 16.7088 [eV] 1 2 3 4 5 6 7 8 9 0.169 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 0.169 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 19 th omega 0.0000 29.7952 [eV] 1 2 3 4 5 6 7 8 9 0.228 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 0.228 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 20 th omega 0.0000 50.5685 [eV] 1 2 3 4 5 6 7 8 9 0.257 0.004 -0.004 -0.013 0.013 0.013 -0.013 -0.004 0.004 0.000 0.004 0.004 -0.013 -0.013 0.013 0.013 -0.004 -0.004 1 2 3 4 5 6 7 8 9 0.257 0.004 -0.004 -0.013 0.013 0.013 -0.013 -0.004 0.004 0.000 -0.004 -0.004 0.013 0.013 -0.013 -0.013 0.004 0.004 -------------------------------------------------------------------------------- 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 -15.420 -2.301 4.675 -2.024 -3.757 -2.023 -3.756 -2.021 -3.755 -0.000 -2.301 -4.675 -2.022 3.756 -2.023 3.756 -2.022 3.756 2 -2.301 -12.737 0.000 0.148 -0.001 0.148 0.000 0.163 0.001 2.301 -0.000 -6.827 0.009 0.651 -0.002 0.653 -0.007 0.646 chi0(G,G') at the 2 th omega 1.0714 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 -17.366 -2.196 5.855 -2.039 -5.365 -2.038 -5.364 -2.036 -5.363 -0.806 -2.189 -5.150 -2.099 4.452 -2.100 4.453 -2.099 4.452 2 -2.189 -14.538 0.505 0.420 -0.168 0.420 -0.167 0.436 -0.167 2.196 -0.671 -8.158 0.098 1.065 0.088 1.066 0.082 1.060 chi0(G,G') at the 3 th omega 2.1429 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 -10.014 -4.954 4.007 -2.614 -0.565 -2.613 -0.565 -2.611 -0.563 -1.708 -3.864 -3.348 -2.575 -1.170 -2.576 -1.169 -2.575 -1.170 2 -3.864 -3.421 1.659 -2.091 -0.177 -2.091 -0.177 -2.076 -0.176 4.954 -2.744 -1.106 0.515 -0.603 0.505 -0.602 0.500 -0.609 chi0(G,G') at the 4 th omega 3.2143 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 -17.493 -3.882 7.676 -4.204 -2.194 -4.203 -2.193 -4.201 -2.192 -1.493 -4.109 -5.845 -3.899 1.234 -3.900 1.234 -3.899 1.233 2 -4.109 -10.640 0.434 -1.493 0.430 -1.493 0.430 -1.477 0.431 3.882 -0.638 -6.373 -0.828 -0.072 -0.838 -0.071 -0.844 -0.077 chi0(G,G') at the 5 th omega 4.2857 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 -13.703 -1.631 1.784 -0.717 -2.971 -0.717 -2.970 -0.715 -2.969 -1.828 1.115 -1.788 -0.846 2.412 -0.847 2.413 -0.846 2.412 2 1.115 -18.946 2.621 -0.808 0.813 -0.808 0.814 -0.792 0.814 1.631 -6.195 -7.900 -1.029 -0.947 -1.040 -0.945 -1.045 -0.952 chi0(G,G') at the 6 th omega 5.3571 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 -21.065 -4.963 9.038 -3.282 -3.091 -3.281 -3.090 -3.279 -3.089 -1.562 -5.243 -7.414 -3.941 2.799 -3.942 2.800 -3.941 2.799 2 -5.243 -9.646 0.791 0.999 -0.001 1.000 -0.000 1.016 0.000 4.963 -0.883 -7.122 0.022 0.962 0.011 0.964 0.006 0.957 chi0(G,G') at the 7 th omega 6.4286 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 7.062 -0.050 -2.918 6.484 -1.841 6.485 -1.840 6.487 -1.839 -10.980 -2.975 15.830 1.295 0.171 1.294 0.171 1.295 0.170 2 -2.975 -1.010 4.998 -1.799 -0.353 -1.799 -0.352 -1.783 -0.352 0.050 -3.924 5.633 0.728 -0.338 0.717 -0.337 0.712 -0.344 chi0(G,G') at the 8 th omega 7.5000 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 -34.549 -4.516 28.722 -1.005 -3.577 -1.004 -3.577 -1.002 -3.575 -19.943 -14.665 -2.388 -3.723 2.991 -3.724 2.991 -3.723 2.990 2 -14.665 -12.543 7.615 -1.068 0.147 -1.067 0.148 -1.051 0.148 4.516 -3.282 -11.717 -0.315 0.167 -0.327 0.168 -0.332 0.161 chi0(G,G') at the 9 th omega 8.5714 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 -17.143 -2.756 2.442 -2.129 -7.751 -2.128 -7.750 -2.126 -7.749 -5.330 -5.188 3.389 -2.934 4.989 -2.935 4.989 -2.934 4.988 2 -5.188 -12.665 2.045 -0.767 -0.556 -0.767 -0.556 -0.749 -0.555 2.756 -1.138 -5.394 -0.093 1.298 -0.105 1.299 -0.111 1.292 chi0(G,G') at the 10 th omega 9.6429 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 7.820 -7.909 -5.290 11.556 -3.634 11.557 -3.633 11.560 -3.632 -16.996 -3.196 -2.904 1.071 -0.329 1.070 -0.329 1.071 -0.329 2 -3.196 -9.432 9.313 0.656 1.833 0.656 1.834 0.674 1.834 7.909 -7.610 7.292 0.131 3.168 0.119 3.169 0.112 3.162 chi0(G,G') at the 11 th omega 10.7143 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 -10.737 -3.814 9.434 0.746 -7.504 0.747 -7.503 0.749 -7.502 -14.175 -9.070 -18.342 -1.249 -0.773 -1.250 -0.772 -1.249 -0.773 2 -9.070 -10.033 3.842 3.090 3.136 3.091 3.135 3.110 3.136 3.814 -16.129 -16.556 -4.216 6.193 -4.229 6.195 -4.235 6.187 chi0(G,G') at the 12 th omega 11.7857 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 8.198 4.371 -0.481 7.558 -5.941 7.559 -5.941 7.562 -5.939 -9.005 -1.307 6.150 2.305 2.371 2.303 2.371 2.305 2.370 2 -1.307 1.966 3.666 2.581 -0.618 2.582 -0.619 2.602 -0.619 -4.371 -6.625 15.600 -0.480 3.473 -0.494 3.475 -0.500 3.467 chi0(G,G') at the 13 th omega 12.8571 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 -0.171 2.745 -4.120 3.486 -1.487 3.487 -1.486 3.489 -1.485 -5.334 1.226 4.764 2.029 -1.660 2.028 -1.659 2.029 -1.660 2 1.226 -3.219 1.660 3.313 -0.063 3.314 -0.064 3.335 -0.064 -2.745 -3.300 -0.469 -0.209 -1.701 -0.224 -1.699 -0.231 -1.707 chi0(G,G') at the 14 th omega 13.9286 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 16.448 22.577 -16.347 -3.545 1.169 -3.543 1.169 -3.541 1.171 -13.423 8.008 17.987 -1.323 -7.323 -1.325 -7.323 -1.323 -7.324 2 8.008 21.999 1.713 -2.572 -2.046 -2.572 -2.047 -2.549 -2.047 -22.577 -13.256 11.431 2.944 -5.818 2.928 -5.816 2.921 -5.824 chi0(G,G') at the 15 th omega 15.0000 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 20.887 2.850 2.851 3.557 6.856 3.559 6.857 3.562 6.858 -3.761 3.658 -3.551 4.344 -7.457 4.343 -7.457 4.344 -7.458 2 3.658 2.445 -0.667 -1.824 -0.920 -1.823 -0.921 -1.799 -0.922 -2.850 -1.843 4.916 -0.838 0.697 -0.855 0.699 -0.863 0.690 No. of calculated frequencies > 15, stop printing Average fulfillment of the sum rule on Im[epsilon] for q-point 2 : 60.85 [%] -------------------------------------------------------------------------------- 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 -20.533 -4.735 -0.197 -0.197 -4.739 -0.197 -4.737 -4.740 -0.197 -0.000 -4.738 0.197 -0.197 4.737 -0.197 4.739 -4.737 0.197 2 -4.735 -15.215 0.003 0.432 -0.019 0.432 0.025 -1.048 0.001 4.738 -0.000 -4.899 -0.002 1.839 0.008 1.832 0.001 -0.995 chi0(G,G') at the 2 th omega 1.0714 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 -16.695 -2.420 -1.577 -1.804 -2.905 -1.804 -2.903 -2.425 -1.576 -0.676 -2.904 1.804 -1.577 2.422 -1.576 2.423 -2.903 1.804 2 -2.901 -12.418 0.280 -0.558 -0.199 -0.557 -0.154 0.260 0.150 2.423 -0.532 -2.860 0.080 -0.057 0.090 -0.064 -0.150 0.588 chi0(G,G') at the 3 th omega 2.1429 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 -19.998 -3.504 -1.354 -1.401 -3.860 -1.401 -3.858 -3.509 -1.353 -0.590 -3.859 1.401 -1.354 3.506 -1.353 3.508 -3.858 1.401 2 -3.856 -16.308 0.373 -0.339 -0.109 -0.339 -0.064 -1.014 0.110 3.507 -0.872 -4.629 0.014 0.579 0.024 0.572 -0.310 -0.075 chi0(G,G') at the 4 th omega 3.2143 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 -26.962 -1.790 -3.076 -2.611 -1.676 -2.611 -1.674 -1.795 -3.076 -3.004 -1.675 2.611 -3.076 1.792 -3.076 1.793 -1.674 2.611 2 -1.672 -14.078 1.507 -0.860 0.258 -0.860 0.302 5.892 0.030 1.793 -3.794 -2.664 -0.085 -1.452 -0.075 -1.459 -0.038 1.907 chi0(G,G') at the 5 th omega 4.2857 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 -48.456 -4.057 -4.352 -1.399 -14.046 -1.400 -14.045 -4.062 -4.351 -30.424 -14.046 1.400 -4.352 4.059 -4.352 4.061 -14.045 1.399 2 -14.043 -17.180 0.443 -0.685 -1.269 -0.685 -1.224 5.429 0.129 4.060 -10.481 -0.907 -0.358 2.232 -0.348 2.225 4.766 0.441 chi0(G,G') at the 6 th omega 5.3571 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 -18.582 2.902 -5.130 1.562 -9.547 1.562 -9.545 2.897 -5.130 -47.573 -9.546 -1.562 -5.130 -2.900 -5.130 -2.898 -9.545 -1.562 2 -9.543 -7.300 -0.258 -0.552 -1.090 -0.551 -1.045 -1.014 -0.364 -2.899 -3.000 -1.754 -1.371 0.396 -1.360 0.389 -1.598 0.861 chi0(G,G') at the 7 th omega 6.4286 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 -7.652 -1.912 -1.053 -0.880 -2.271 -0.880 -2.269 -1.916 -1.052 -1.216 -2.270 0.880 -1.053 1.913 -1.053 1.915 -2.269 0.880 2 -2.267 -10.116 0.086 -0.157 -0.044 -0.156 0.000 0.882 -0.036 1.915 -2.944 -2.645 -0.033 0.162 -0.023 0.155 2.631 0.941 chi0(G,G') at the 8 th omega 7.5000 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 -19.197 -3.569 -1.917 -1.702 -4.035 -1.702 -4.033 -3.574 -1.916 -1.532 -4.034 1.702 -1.917 3.571 -1.917 3.573 -4.033 1.702 2 -4.031 -12.509 0.173 -0.487 -0.034 -0.486 0.010 0.136 -0.112 3.572 -0.536 -3.717 -0.048 0.324 -0.037 0.317 0.100 1.595 chi0(G,G') at the 9 th omega 8.5714 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 -6.691 7.091 -5.328 1.531 -8.909 1.531 -8.908 7.086 -5.327 -65.059 -8.909 -1.531 -5.328 -7.089 -5.328 -7.087 -8.908 -1.531 2 -8.906 -14.268 4.445 -0.446 0.963 -0.446 1.007 1.324 -3.947 -7.088 -14.648 -1.892 -1.913 -1.136 -1.901 -1.143 3.048 -1.463 chi0(G,G') at the 10 th omega 9.6429 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 -12.778 -3.260 -2.610 -1.885 -4.610 -1.886 -4.609 -3.265 -2.609 -3.619 -4.610 1.886 -2.610 3.262 -2.609 3.264 -4.608 1.885 2 -4.607 -17.739 1.046 0.196 -0.139 0.196 -0.095 -0.979 -0.563 3.263 -2.123 -7.199 -0.111 1.316 -0.099 1.309 0.105 2.491 chi0(G,G') at the 11 th omega 10.7143 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 -10.532 -3.036 -7.067 -3.625 -6.645 -3.625 -6.643 -3.041 -7.066 -7.730 -6.644 3.625 -7.066 3.038 -7.066 3.040 -6.643 3.625 2 -6.641 -3.920 1.833 -2.291 -0.415 -2.290 -0.371 -11.064 -2.490 3.039 -9.350 10.865 -0.059 -1.508 -0.046 -1.515 2.957 -3.474 chi0(G,G') at the 12 th omega 11.7857 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 0.623 14.247 0.850 5.225 -14.231 5.225 -14.230 14.242 0.851 -42.045 -14.231 -5.225 0.850 -14.245 0.850 -14.243 -14.230 -5.225 2 -14.228 -2.389 2.485 3.507 -3.960 3.507 -3.917 3.161 -4.473 -14.244 -27.271 0.710 0.011 2.052 0.024 2.046 -5.960 -0.075 chi0(G,G') at the 13 th omega 12.8571 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 7.020 15.002 3.933 7.537 -10.221 7.537 -10.219 14.997 3.934 -45.611 -10.220 -7.537 3.933 -15.000 3.933 -14.998 -10.219 -7.537 2 -10.217 5.597 5.831 4.387 -8.309 4.387 -8.266 -2.957 2.219 -14.999 -23.917 -2.379 4.910 3.628 4.924 3.621 1.355 -9.072 chi0(G,G') at the 14 th omega 13.9286 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 4.584 8.239 6.352 3.338 -8.049 3.337 -8.047 8.234 6.353 -22.601 -8.048 -3.338 6.352 -8.237 6.352 -8.235 -8.047 -3.338 2 -8.045 -5.524 3.569 -2.142 -5.038 -2.142 -4.995 -1.032 2.407 -8.236 -13.871 -2.545 0.129 -0.768 0.144 -0.775 -3.276 -5.239 chi0(G,G') at the 15 th omega 15.0000 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 9.090 0.129 1.129 -1.520 -1.558 -1.521 -1.557 0.125 1.131 -5.979 -1.557 1.521 1.130 -0.127 1.130 -0.126 -1.556 1.520 2 -1.555 -0.445 1.422 0.883 -0.029 0.884 0.014 -1.714 0.942 -0.126 -2.093 5.795 -0.691 0.955 -0.675 0.949 -0.258 1.046 No. of calculated frequencies > 15, stop printing Average fulfillment of the sum rule on Im[epsilon] for q-point 3 : 56.64 [%] ================================================================================ == 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: 32, nsppol: 1, nspinor: 2, nspden: 1, mpw: 544, } 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: 4, gwcalctyp: 2, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 1. mkfilename : getscr/=0, take file _SCR from output of DATASET 2. 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 and time-reversal symmetry 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 and time-reversal symmetry 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 = 2.4383 [eV], located at k-point : 0.0000 0.0000 0.0000 Fundamental gap = 0.5674 [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 531 number of bands 32 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 531 number of bands 32 number of q-points in IBZ 3 number of frequencies 20 number of real frequencies 15 number of imag frequencies 5 matrix elements of self-energy operator (all in [eV]) Perturbative Calculation --- !SelfEnergy_ee iteration_state: {dtset: 3, } kpoint : [ 0.000, 0.000, 0.000, ] spin : 1 KS_gap : 2.438 QP_gap : 3.034 Delta_QP_KS: 0.596 data: !SigmaeeData | Band E0 SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E 1 -7.349 -10.465 -16.458 6.515 0.516 -0.940 -10.196 0.270 -7.080 1 0.000 0.000 0.000 0.963 0.000 0.000 0.496 0.496 0.496 2 -7.349 -10.465 -16.458 6.515 0.516 -0.940 -10.196 0.270 -7.080 2 0.000 0.000 0.000 0.963 0.000 0.000 0.496 0.496 0.496 3 4.767 -11.454 -13.581 2.853 0.822 -0.216 -10.857 0.597 5.365 3 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 4 4.767 -11.454 -13.581 2.853 0.822 -0.216 -10.857 0.597 5.365 4 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 5 4.767 -11.454 -13.581 2.853 0.822 -0.216 -10.857 0.597 5.365 5 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 6 4.767 -11.454 -13.581 2.853 0.822 -0.216 -10.857 0.597 5.365 6 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 7 4.767 -11.454 -13.581 2.853 0.822 -0.216 -10.857 0.597 5.365 7 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 8 4.767 -11.454 -13.581 2.853 0.822 -0.216 -10.857 0.597 5.365 8 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 9 7.206 -9.989 -4.952 -3.597 0.829 -0.207 -8.796 1.194 8.399 9 0.000 0.000 0.000 -0.005 0.000 0.000 -0.004 -0.004 -0.004 10 7.206 -9.989 -4.952 -3.597 0.829 -0.207 -8.796 1.194 8.399 10 0.000 0.000 0.000 -0.005 0.000 0.000 -0.004 -0.004 -0.004 11 7.206 -9.989 -4.952 -3.597 0.829 -0.207 -8.796 1.194 8.399 11 0.000 0.000 0.000 -0.005 0.000 0.000 -0.004 -0.004 -0.004 12 7.206 -9.989 -4.952 -3.597 0.829 -0.207 -8.796 1.194 8.399 12 0.000 0.000 0.000 -0.005 0.000 0.000 -0.004 -0.004 -0.004 13 7.206 -9.989 -4.952 -3.597 0.829 -0.207 -8.796 1.194 8.399 13 0.000 0.000 0.000 -0.005 0.000 0.000 -0.004 -0.004 -0.004 14 7.206 -9.989 -4.952 -3.597 0.829 -0.207 -8.796 1.194 8.399 14 0.000 0.000 0.000 -0.005 0.000 0.000 -0.004 -0.004 -0.004 ... --- !SelfEnergy_ee iteration_state: {dtset: 3, } kpoint : [ 0.500, 0.000, 0.000, ] spin : 1 KS_gap : 2.774 QP_gap : 3.359 Delta_QP_KS: 0.586 data: !SigmaeeData | Band E0 SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E 1 -4.965 -10.902 -15.960 5.479 0.818 -0.222 -10.558 0.345 -4.620 1 0.000 0.000 0.000 0.929 0.000 0.000 0.760 0.760 0.760 2 -4.965 -10.902 -15.960 5.479 0.818 -0.222 -10.558 0.345 -4.620 2 0.000 0.000 0.000 0.929 0.000 0.000 0.760 0.760 0.760 3 -2.343 -10.158 -13.761 3.925 1.127 0.113 -9.796 0.362 -1.981 3 0.000 0.000 0.000 0.211 0.000 0.000 0.238 0.238 0.238 4 -2.343 -10.158 -13.761 3.925 1.127 0.113 -9.796 0.362 -1.981 4 0.000 0.000 0.000 0.211 0.000 0.000 0.238 0.238 0.238 5 3.523 -11.154 -13.419 2.937 0.892 -0.121 -10.554 0.600 4.123 5 0.000 0.000 0.000 0.020 0.000 0.000 0.018 0.018 0.018 6 3.523 -11.154 -13.419 2.937 0.892 -0.121 -10.554 0.600 4.123 6 0.000 0.000 0.000 0.020 0.000 0.000 0.018 0.018 0.018 7 3.523 -11.154 -13.419 2.937 0.892 -0.121 -10.554 0.600 4.123 7 0.000 0.000 0.000 0.020 0.000 0.000 0.018 0.018 0.018 8 3.523 -11.154 -13.419 2.937 0.892 -0.121 -10.554 0.600 4.123 8 0.000 0.000 0.000 0.020 0.000 0.000 0.018 0.018 0.018 9 6.297 -10.044 -5.068 -3.620 0.875 -0.143 -8.858 1.185 7.482 9 0.000 0.000 0.000 -0.001 0.000 0.000 -0.000 -0.000 -0.000 10 6.297 -10.044 -5.068 -3.620 0.875 -0.143 -8.858 1.185 7.482 10 0.000 0.000 0.000 -0.001 0.000 0.000 -0.000 -0.000 -0.000 11 7.959 -9.582 -4.467 -3.573 0.813 -0.230 -8.329 1.253 9.212 11 0.000 0.000 0.000 -0.064 0.000 0.000 -0.052 -0.052 -0.052 12 7.959 -9.582 -4.467 -3.573 0.813 -0.230 -8.329 1.253 9.212 12 0.000 0.000 0.000 -0.064 0.000 0.000 -0.052 -0.052 -0.052 13 7.959 -9.582 -4.467 -3.573 0.813 -0.230 -8.329 1.253 9.212 13 0.000 0.000 0.000 -0.064 0.000 0.000 -0.052 -0.052 -0.052 14 7.959 -9.582 -4.467 -3.573 0.813 -0.230 -8.329 1.253 9.212 14 0.000 0.000 0.000 -0.064 0.000 0.000 -0.052 -0.052 -0.052 ... --- !SelfEnergy_ee iteration_state: {dtset: 3, } kpoint : [ 0.500, 0.500, 0.000, ] spin : 1 KS_gap : 3.526 QP_gap : 4.050 Delta_QP_KS: 0.524 data: !SigmaeeData | Band E0 SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E 1 -3.136 -10.893 -15.119 4.957 0.876 -0.142 -10.252 0.641 -2.495 1 0.000 0.000 0.000 0.591 0.000 0.000 0.517 0.517 0.517 2 -3.136 -10.893 -15.119 4.957 0.876 -0.142 -10.252 0.641 -2.495 2 0.000 0.000 0.000 0.591 0.000 0.000 0.517 0.517 0.517 3 -3.136 -10.893 -15.119 4.957 0.876 -0.142 -10.252 0.641 -2.495 3 0.000 0.000 0.000 0.591 0.000 0.000 0.517 0.517 0.517 4 -3.136 -10.893 -15.119 4.957 0.876 -0.142 -10.252 0.641 -2.495 4 0.000 0.000 0.000 0.591 0.000 0.000 0.517 0.517 0.517 5 1.808 -10.623 -13.163 2.947 0.906 -0.104 -10.255 0.368 2.176 5 0.000 0.000 0.000 0.109 0.000 0.000 0.099 0.099 0.099 6 1.808 -10.623 -13.163 2.947 0.906 -0.104 -10.255 0.368 2.176 6 0.000 0.000 0.000 0.109 0.000 0.000 0.099 0.099 0.099 7 1.808 -10.623 -13.163 2.947 0.906 -0.104 -10.255 0.368 2.176 7 0.000 0.000 0.000 0.109 0.000 0.000 0.099 0.099 0.099 8 1.808 -10.623 -13.163 2.947 0.906 -0.104 -10.255 0.368 2.176 8 0.000 0.000 0.000 0.109 0.000 0.000 0.099 0.099 0.099 9 5.335 -8.820 -4.259 -3.510 0.849 -0.179 -7.928 0.892 6.227 9 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 10 5.335 -8.820 -4.259 -3.510 0.849 -0.179 -7.928 0.892 6.227 10 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 11 5.335 -8.820 -4.259 -3.510 0.849 -0.179 -7.928 0.892 6.227 11 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 12 5.335 -8.820 -4.259 -3.510 0.849 -0.179 -7.928 0.892 6.227 12 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 ... New Fermi energy : 2.129854E-01 Ha , 5.795626E+00 eV New Exchange energy : -2.081523E+00 Ha , -5.664113E+01 eV === QP Band Gaps === >>>> For spin 1 Minimum direct gap = 3.0344 [eV], located at k-point : 0.0000 0.0000 0.0000 Fundamental gap = 0.8621 [eV], Top of valence bands at : 0.0000 0.0000 0.0000 Bottom of conduction at : 0.5000 0.5000 0.0000 == 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 bdgw 1 12 1 12 1 12 ecut 1.20000000E+01 Hartree ecuteps 2.00000000E+00 Hartree ecutsigx 8.00000000E+00 Hartree ecutwfn1 0.00000000E+00 Hartree ecutwfn2 1.20000000E+01 Hartree ecutwfn3 1.20000000E+01 Hartree etotal1 -8.3663861805E+00 etotal2 0.0000000000E+00 etotal3 0.0000000000E+00 fcart1 -9.8829593685E-30 3.5032461608E-46 9.8829593685E-30 9.8829593685E-30 0.0000000000E+00 -9.8829593685E-30 fcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 fcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 - fftalg 312 freqremax1 0.00000000E+00 Hartree freqremax2 5.51239881E-01 Hartree freqremax3 0.00000000E+00 Hartree getscr1 0 getscr2 0 getscr3 2 getwfk1 0 getwfk2 1 getwfk3 1 gwcalctyp 2 inclvkb 0 istwfk 1 1 1 ixc 11 jdtset 1 2 3 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 kptgw 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 kptrlatt 2 0 0 0 2 0 0 0 2 kptrlen 1.44490200E+01 P mkmem 3 natom 2 nband 32 ndtset 3 nfreqim1 -1 nfreqim2 5 nfreqim3 -1 nfreqre1 -1 nfreqre2 15 nfreqre3 -1 ngfft 24 24 24 nkpt 3 nkptgw 3 nomegasf1 100 nomegasf2 250 nomegasf3 100 npweps1 0 npweps2 27 npweps3 27 npwsigx1 0 npwsigx2 283 npwsigx3 283 npwwfn1 0 npwwfn2 531 npwwfn3 531 nspinor 2 nsym 48 ntypat 1 occ 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 0.000000 0.000000 0.000000 0.000000 optdriver1 0 optdriver2 3 optdriver3 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 spmeth1 0 spmeth2 1 spmeth3 0 strten1 -3.8862542313E-04 -3.8862542313E-04 -3.8862542313E-04 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 strten3 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 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 ================================================================================ - 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= 15.0 wall= 15.1 ================================================================================ Calculation completed. .Delivered 14 WARNINGs and 7 COMMENTs to log file. +Overall time at end (sec) : cpu= 15.0 wall= 15.1