.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 12h05 ) - input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/TestBot_MPI1/v7_t16/t16.abi - output file -> t16.abo - root for input files -> t16i - root for output files -> t16o 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 = 1 lnmax = 1 mgfft = 15 mpssoang = 2 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 25 mffmem = 1 mkmem = 6 mpw = 125 nfft = 3375 nkpt = 6 ================================================================================ P This job should need less than 1.875 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.288 Mbytes ; DEN or POT disk file : 0.028 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 = 1 lnmax = 1 mgfft = 15 mpssoang = 2 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 25 mffmem = 1 mkmem = 6 mpw = 125 nfft = 3375 nkpt = 6 ================================================================================ P This job should need less than 1.875 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.288 Mbytes ; DEN or POT disk file : 0.028 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 = 1 lnmax = 1 mgfft = 15 mpssoang = 2 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 25 mffmem = 1 mkmem = 6 mpw = 125 nfft = 3375 nkpt = 6 ================================================================================ P This job should need less than 1.875 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.288 Mbytes ; DEN or POT disk file : 0.028 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 6.7450000000E+00 6.7450000000E+00 6.7450000000E+00 Bohr amu 1.20110000E+01 ecut 1.00000000E+01 Hartree ecuteps1 0.00000000E+00 Hartree ecuteps2 2.00000000E+00 Hartree ecuteps3 2.00000000E+00 Hartree ecutwfn1 0.00000000E+00 Hartree ecutwfn2 1.00000000E+01 Hartree ecutwfn3 1.00000000E+01 Hartree enunit 1 - fftalg 312 freqremax1 0.00000000E+00 Hartree freqremax2 1.50000000E+01 Hartree freqremax3 1.50000000E+01 Hartree getwfk1 0 getwfk2 -1 getwfk3 -2 gwcalctyp1 0 gwcalctyp2 12 gwcalctyp3 12 gwgamma1 0 gwgamma2 0 gwgamma3 2 inclvkb1 2 inclvkb2 0 inclvkb3 0 istwfk 0 0 1 0 1 1 jdtset 1 2 3 kpt -2.50000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kptrlatt 2 -2 2 -2 2 2 -2 -2 2 kptrlen 1.34900000E+01 P mkmem 6 natom 2 nband 25 ndtset 3 nfreqim1 -1 nfreqim2 0 nfreqim3 0 nfreqre1 -1 nfreqre2 40 nfreqre3 40 ngfft 15 15 15 nkpt 6 npweps1 0 npweps2 15 npweps3 15 npwwfn1 0 npwwfn2 113 npwwfn3 113 npvel1 0 npvel2 40 npvel3 40 nsym 48 ntypat 1 occ 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 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 3 prtden 0 pvelmax1 1.00000000E+00 1.00000000E+00 1.00000000E+00 pvelmax2 4.00000000E+00 0.00000000E+00 0.00000000E+00 pvelmax3 4.00000000E+00 0.00000000E+00 0.00000000E+00 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 spgroup 227 symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 -1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0 0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1 -1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1 0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0 1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0 0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0 0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0 1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1 0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0 0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0 0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0 -1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1 0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0 1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1 0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0 tnons 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 toldfe 1.00000000E-07 Hartree typat 1 1 wtk 0.18750 0.37500 0.09375 0.18750 0.12500 0.03125 xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 8.9232506798E-01 8.9232506798E-01 8.9232506798E-01 xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.6862500000E+00 1.6862500000E+00 1.6862500000E+00 xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5000000000E-01 2.5000000000E-01 2.5000000000E-01 zcut1 3.67493260E-03 Hartree zcut2 1.83746627E-01 Hartree zcut3 1.83746627E-01 Hartree znucl 6.00000 ================================================================================ 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: 6, mband: 25, nsppol: 1, nspinor: 1, nspden: 1, mpw: 125, } cutoff_energies: {ecut: 10.0, 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: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 3.3725000 3.3725000 G(1)= -0.1482580 0.1482580 0.1482580 R(2)= 3.3725000 0.0000000 3.3725000 G(2)= 0.1482580 -0.1482580 0.1482580 R(3)= 3.3725000 3.3725000 0.0000000 G(3)= 0.1482580 0.1482580 -0.1482580 Unit cell volume ucvol= 7.6715986E+01 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= 15 15 15 ecut(hartree)= 10.000 => boxcut(ratio)= 2.07253 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosTM_pwteter/6c.pspnc - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosTM_pwteter/6c.pspnc - Troullier-Martins psp for element C Thu Oct 27 17:29:33 EDT 1994 - 6.00000 4.00000 940714 znucl, zion, pspdat 1 1 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 0 10.372 24.987 1 1.4850707 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 1 15.431 21.987 0 1.4850707 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 0.83985002509544 0.99012430797080 0.51184907750884 rchrg,fchrg,qchrg pspatm : epsatm= 0.92590353 --- l ekb(1:nproj) --> 0 4.921466 pspatm: atomic psp has been read and splines computed 1.48144565E+01 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 116.969 116.844 ================================================================================ --- !BeginCycle iteration_state: {dtset: 1, } solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-07, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -11.839004666507 -1.184E+01 4.300E-02 5.003E+00 ETOT 2 -11.843190340970 -4.186E-03 7.616E-04 2.535E-02 ETOT 3 -11.843200285062 -9.944E-06 6.446E-04 4.466E-04 ETOT 4 -11.843200481273 -1.962E-07 2.924E-05 4.068E-07 ETOT 5 -11.843200481401 -1.279E-10 3.371E-05 2.814E-10 ETOT 6 -11.843200481401 -7.638E-14 9.199E-06 2.444E-13 At SCF step 6, etot is converged : for the second time, diff in etot= 7.638E-14 < toldfe= 1.000E-07 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.17221654E-03 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 4.17221654E-03 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 4.17221654E-03 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 1, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 3.3725000, 3.3725000, ] - [ 3.3725000, 0.0000000, 3.3725000, ] - [ 3.3725000, 3.3725000, 0.0000000, ] lattice_lengths: [ 4.76944, 4.76944, 4.76944, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 7.6715986E+01 convergence: {deltae: -7.638E-14, res2: 2.444E-13, residm: 9.199E-06, diffor: null, } etotal : -1.18432005E+01 entropy : 0.00000000E+00 fermie : 4.90563746E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 4.17221654E-03, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 4.17221654E-03, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 4.17221654E-03, ] pressure_GPa: -1.2275E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C] - [ 2.5000E-01, 2.5000E-01, 2.5000E-01, C] cartesian_forces: # hartree/bohr - [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ] - [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 4.69956128 2 2.00000 4.76162294 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 72.695E-09; max= 91.989E-07 reduced coordinates (array xred) for 2 atoms 0.000000000000 0.000000000000 0.000000000000 0.250000000000 0.250000000000 0.250000000000 rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; 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 0.89232506798489 0.89232506798489 0.89232506798489 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 2 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 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= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 6.745000000000 6.745000000000 6.745000000000 bohr = 3.569300271940 3.569300271940 3.569300271940 angstroms prteigrs : about to open file t16o_DS1_EIG Fermi (or HOMO) energy (eV) = 13.34892 Average Vxc (eV)= -13.74049 Eigenvalues ( eV ) for nkpt= 6 k points: kpt# 1, nband= 25, wtk= 0.18750, kpt= -0.2500 -0.2500 0.0000 (reduced coord) -6.62709 8.61333 9.11036 9.11036 17.44234 22.85646 25.56636 25.56636 33.07966 35.52457 42.33221 45.51768 45.51768 48.07816 55.00468 55.00468 59.27974 64.15765 65.67772 78.82059 78.82059 82.14588 84.09302 84.09308 84.12010 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 : 7.75761024161728E+00 hartree : 8.96864293225836E-01 xc : -4.29383796164092E+00 Ewald energy : -1.27781717874380E+01 psp_core : 1.93107815785704E-01 local_psp : -5.05718842374003E+00 non_local_psp : 1.43841534078947E+00 total_energy : -1.18432004814006E+01 total_energy_eV : -3.22269874430330E+02 band_energy : 1.19935600577544E+00 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.17221654E-03 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 4.17221654E-03 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 4.17221654E-03 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -1.2275E+02 GPa] - sigma(1 1)= 1.22750828E+02 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 1.22750828E+02 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 1.22750828E+02 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: 6, mband: 25, nsppol: 1, nspinor: 1, nspden: 1, mpw: 125, } cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 3, gwcalctyp: 12, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 1. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (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 3.3725000 3.3725000 G(1)= -0.1482580 0.1482580 0.1482580 R(2)= 3.3725000 0.0000000 3.3725000 G(2)= 0.1482580 -0.1482580 0.1482580 R(3)= 3.3725000 3.3725000 0.0000000 G(3)= 0.1482580 0.1482580 -0.1482580 Unit cell volume ucvol= 7.6715986E+01 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 : 6 Reduced coordinates and weights : 1) -2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.18750 2) -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.37500 3) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.09375 4) -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.18750 5) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.12500 6) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.03125 Together with 48 symmetry operations and time-reversal symmetry yields 32 points in the full Brillouin Zone. ==== Q-mesh for the screening function ==== Number of points in the irreducible wedge : 6 Reduced coordinates and weights : 1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.03125 2) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.09375 3) 5.00000000E-01 2.50000000E-01 2.50000000E-01 0.37500 4) 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.12500 5) 5.00000000E-01 -2.50000000E-01 2.50000000E-01 0.18750 6) 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 0.18750 Together with 48 symmetry operations and time-reversal symmetry yields 32 points in the full Brillouin Zone. setmesh: FFT mesh size selected = 12x 12x 12 total number of points = 1728 - screening: taking advantage of time-reversal symmetry - Maximum band index for partially occupied states nbvw = 4 - Remaining bands to be divided among processors nbcw = 21 - Number of bands treated by each node ~21 rdqps: reading QP wavefunctions of the previous step looking for file t16i_DS2_QPS file not found, 1st iteration initialized with KS eigenelements Number of electrons calculated from density = 8.0000; Expected = 8.0000 average of density, n = 0.104281 r_s = 1.3180 omega_plasma = 31.1500 [eV] calculating chi0 at frequencies [eV] : 1 0.000000E+00 0.000000E+00 2 1.046592E+01 0.000000E+00 3 2.093183E+01 0.000000E+00 4 3.139775E+01 0.000000E+00 5 4.186367E+01 0.000000E+00 6 5.232958E+01 0.000000E+00 7 6.279550E+01 0.000000E+00 8 7.326142E+01 0.000000E+00 9 8.372733E+01 0.000000E+00 10 9.419325E+01 0.000000E+00 11 1.046592E+02 0.000000E+00 12 1.151251E+02 0.000000E+00 13 1.255910E+02 0.000000E+00 14 1.360569E+02 0.000000E+00 15 1.465228E+02 0.000000E+00 16 1.569888E+02 0.000000E+00 17 1.674547E+02 0.000000E+00 18 1.779206E+02 0.000000E+00 19 1.883865E+02 0.000000E+00 20 1.988524E+02 0.000000E+00 21 2.093183E+02 0.000000E+00 22 2.197843E+02 0.000000E+00 23 2.302502E+02 0.000000E+00 24 2.407161E+02 0.000000E+00 25 2.511820E+02 0.000000E+00 26 2.616479E+02 0.000000E+00 27 2.721138E+02 0.000000E+00 28 2.825798E+02 0.000000E+00 29 2.930457E+02 0.000000E+00 30 3.035116E+02 0.000000E+00 31 3.139775E+02 0.000000E+00 32 3.244434E+02 0.000000E+00 33 3.349093E+02 0.000000E+00 34 3.453753E+02 0.000000E+00 35 3.558412E+02 0.000000E+00 36 3.663071E+02 0.000000E+00 37 3.767730E+02 0.000000E+00 38 3.872389E+02 0.000000E+00 39 3.977048E+02 0.000000E+00 40 4.081708E+02 0.000000E+00 -------------------------------------------------------------------------------- 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 -8.110 -0.000 -1.386 -0.003 -1.382 0.001 -1.386 0.002 -0.000 0.000 -2.708 -0.002 -0.977 -0.001 -0.979 0.003 -0.978 chi0(G,G') at the 2 th omega 10.4659 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 -8.017 1.819 -1.190 0.740 -1.186 0.743 -1.190 0.745 0.000 -3.181 -2.373 -0.881 -0.696 -0.880 -0.698 -0.876 -0.697 chi0(G,G') at the 3 th omega 20.9318 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 -6.048 2.506 -0.154 0.603 -0.149 0.607 -0.154 0.608 0.000 -5.917 -0.822 -1.145 0.051 -1.144 0.049 -1.140 0.050 chi0(G,G') at the 4 th omega 31.3978 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 -2.504 1.990 0.207 0.563 0.212 0.567 0.207 0.569 0.000 -6.609 2.105 -1.049 0.258 -1.047 0.257 -1.044 0.258 chi0(G,G') at the 5 th omega 41.8637 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 -0.785 -0.509 0.588 0.225 0.593 0.230 0.587 0.232 0.000 -5.782 0.476 -0.545 0.285 -0.543 0.283 -0.538 0.285 chi0(G,G') at the 6 th omega 52.3296 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 0.132 0.175 0.575 -0.014 0.582 -0.008 0.574 -0.006 0.000 -4.968 0.432 -0.046 0.430 -0.043 0.428 -0.038 0.429 chi0(G,G') at the 7 th omega 62.7955 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 1.383 0.041 0.262 -0.235 0.272 -0.225 0.258 -0.222 0.000 -4.780 0.098 0.134 0.161 0.141 0.160 0.148 0.162 chi0(G,G') at the 8 th omega 73.2614 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 3.005 0.101 0.105 -0.133 0.110 -0.116 0.074 -0.103 0.000 -3.428 0.206 0.189 -0.052 0.218 -0.045 0.206 -0.035 chi0(G,G') at the 9 th omega 83.7273 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 2.919 0.001 -0.007 -0.017 -0.021 -0.020 -0.012 -0.037 0.000 -1.209 0.093 0.046 -0.046 0.052 -0.029 0.028 -0.026 chi0(G,G') at the 10 th omega 94.1933 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 1.943 0.023 0.008 0.002 0.001 -0.003 0.007 -0.008 0.000 -0.466 0.083 0.004 -0.019 0.005 -0.013 -0.002 -0.016 chi0(G,G') at the 11 th omega 104.6592 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 1.394 0.021 0.016 0.004 0.012 0.001 0.016 -0.001 0.000 -0.267 0.069 -0.004 -0.008 -0.004 -0.005 -0.008 -0.006 chi0(G,G') at the 12 th omega 115.1251 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 1.067 0.018 0.018 0.005 0.014 0.002 0.017 0.001 0.000 -0.182 0.058 -0.005 -0.003 -0.006 -0.001 -0.008 -0.002 chi0(G,G') at the 13 th omega 125.5910 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 0.852 0.015 0.017 0.004 0.014 0.002 0.017 0.001 0.000 -0.135 0.049 -0.005 -0.001 -0.006 0.001 -0.008 -0.000 chi0(G,G') at the 14 th omega 136.0569 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 0.699 0.013 0.015 0.004 0.014 0.002 0.015 0.002 0.000 -0.105 0.042 -0.005 0.000 -0.005 0.001 -0.007 0.001 chi0(G,G') at the 15 th omega 146.5228 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 0.587 0.011 0.014 0.003 0.013 0.002 0.014 0.002 0.000 -0.085 0.037 -0.005 0.001 -0.005 0.002 -0.006 0.001 No. of calculated frequencies > 15, stop printing For q-point: 0.000010 0.000020 0.000030 dielectric constant = 9.4579 dielectric constant without local fields = 9.6712 Average fulfillment of the sum rule on Im[epsilon] for q-point 1 : 66.30 [%] 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 0.106 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 0.106 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 Upper and lower wings at the 2 th omega 10.4659 0.0000 [eV] 1 2 3 4 5 6 7 8 9 0.048 0.006 -0.002 -0.018 0.006 0.018 -0.006 -0.006 0.002 -0.113 0.002 0.006 -0.006 -0.018 0.006 0.018 -0.002 -0.006 1 2 3 4 5 6 7 8 9 0.048 0.002 -0.006 -0.006 0.018 0.006 -0.018 -0.002 0.006 -0.113 -0.006 -0.002 0.018 0.006 -0.018 -0.006 0.006 0.002 Upper and lower wings at the 3 th omega 20.9318 0.0000 [eV] 1 2 3 4 5 6 7 8 9 -0.078 0.014 -0.000 -0.043 0.001 0.043 -0.001 -0.014 0.000 -0.389 0.000 0.014 -0.001 -0.043 0.001 0.043 -0.000 -0.014 1 2 3 4 5 6 7 8 9 -0.078 0.000 -0.014 -0.001 0.043 0.001 -0.043 -0.000 0.014 -0.389 -0.014 -0.000 0.043 0.001 -0.043 -0.001 0.014 0.000 Upper and lower wings at the 4 th omega 31.3978 0.0000 [eV] 1 2 3 4 5 6 7 8 9 -0.039 0.030 -0.020 -0.090 0.060 0.090 -0.060 -0.030 0.020 -1.091 0.020 0.030 -0.060 -0.090 0.060 0.090 -0.020 -0.030 1 2 3 4 5 6 7 8 9 -0.039 0.020 -0.030 -0.060 0.090 0.060 -0.090 -0.020 0.030 -1.091 -0.030 -0.020 0.090 0.060 -0.090 -0.060 0.030 0.020 Upper and lower wings at the 5 th omega 41.8637 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1.179 0.004 -0.033 -0.011 0.099 0.011 -0.099 -0.004 0.033 -1.300 0.033 0.004 -0.099 -0.011 0.099 0.011 -0.033 -0.004 1 2 3 4 5 6 7 8 9 1.179 0.033 -0.004 -0.099 0.011 0.099 -0.011 -0.033 0.004 -1.300 -0.004 -0.033 0.011 0.099 -0.011 -0.099 0.004 0.033 Upper and lower wings at the 6 th omega 52.3296 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1.417 -0.011 -0.026 0.033 0.078 -0.033 -0.078 0.011 0.026 -0.598 0.026 -0.011 -0.078 0.033 0.078 -0.033 -0.026 0.011 1 2 3 4 5 6 7 8 9 1.417 0.026 0.011 -0.078 -0.033 0.078 0.033 -0.026 -0.011 -0.598 0.011 -0.026 -0.033 0.078 0.033 -0.078 -0.011 0.026 Upper and lower wings at the 7 th omega 62.7955 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1.324 -0.017 -0.019 0.050 0.056 -0.050 -0.056 0.017 0.019 -0.321 0.019 -0.017 -0.056 0.050 0.056 -0.050 -0.019 0.017 1 2 3 4 5 6 7 8 9 1.324 0.019 0.017 -0.056 -0.050 0.056 0.050 -0.019 -0.017 -0.321 0.017 -0.019 -0.050 0.056 0.050 -0.056 -0.017 0.019 Upper and lower wings at the 8 th omega 73.2614 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1.257 -0.022 -0.009 0.067 0.027 -0.067 -0.027 0.022 0.009 -0.201 0.009 -0.022 -0.027 0.067 0.027 -0.067 -0.009 0.022 1 2 3 4 5 6 7 8 9 1.257 0.009 0.023 -0.027 -0.067 0.027 0.067 -0.009 -0.023 -0.201 0.023 -0.009 -0.067 0.027 0.067 -0.027 -0.023 0.009 Upper and lower wings at the 9 th omega 83.7273 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1.205 -0.016 0.004 0.048 -0.012 -0.048 0.012 0.016 -0.004 -0.117 -0.004 -0.016 0.012 0.048 -0.012 -0.048 0.004 0.016 1 2 3 4 5 6 7 8 9 1.205 -0.004 0.016 0.012 -0.048 -0.012 0.048 0.004 -0.016 -0.117 0.016 0.004 -0.048 -0.012 0.048 0.012 -0.016 -0.004 Upper and lower wings at the 10 th omega 94.1933 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1.153 -0.009 0.004 0.026 -0.012 -0.027 0.012 0.009 -0.004 -0.077 -0.004 -0.009 0.012 0.026 -0.012 -0.027 0.004 0.009 1 2 3 4 5 6 7 8 9 1.153 -0.004 0.009 0.012 -0.027 -0.012 0.027 0.004 -0.009 -0.077 0.009 0.004 -0.026 -0.012 0.027 0.012 -0.009 -0.004 Upper and lower wings at the 11 th omega 104.6592 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1.119 -0.006 0.003 0.018 -0.010 -0.018 0.010 0.006 -0.003 -0.057 -0.003 -0.006 0.010 0.018 -0.010 -0.018 0.003 0.006 1 2 3 4 5 6 7 8 9 1.119 -0.003 0.006 0.009 -0.018 -0.010 0.018 0.003 -0.006 -0.057 0.006 0.003 -0.018 -0.009 0.018 0.010 -0.006 -0.003 Upper and lower wings at the 12 th omega 115.1251 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1.095 -0.004 0.002 0.013 -0.007 -0.013 0.007 0.004 -0.002 -0.044 -0.002 -0.004 0.007 0.013 -0.007 -0.013 0.002 0.004 1 2 3 4 5 6 7 8 9 1.095 -0.003 0.004 0.007 -0.013 -0.007 0.013 0.003 -0.004 -0.044 0.004 0.003 -0.013 -0.007 0.013 0.007 -0.004 -0.003 Upper and lower wings at the 13 th omega 125.5910 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1.079 -0.003 0.002 0.010 -0.006 -0.010 0.006 0.003 -0.002 -0.035 -0.002 -0.003 0.006 0.010 -0.006 -0.010 0.002 0.003 1 2 3 4 5 6 7 8 9 1.079 -0.002 0.003 0.006 -0.010 -0.006 0.010 0.002 -0.003 -0.035 0.003 0.002 -0.010 -0.006 0.010 0.006 -0.003 -0.002 Upper and lower wings at the 14 th omega 136.0569 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1.066 -0.003 0.002 0.008 -0.005 -0.008 0.005 0.003 -0.002 -0.029 -0.002 -0.003 0.005 0.008 -0.005 -0.008 0.002 0.003 1 2 3 4 5 6 7 8 9 1.066 -0.002 0.003 0.005 -0.008 -0.005 0.008 0.002 -0.003 -0.029 0.003 0.002 -0.008 -0.005 0.008 0.005 -0.003 -0.002 Upper and lower wings at the 15 th omega 146.5228 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1.056 -0.002 0.001 0.007 -0.004 -0.007 0.004 0.002 -0.001 -0.025 -0.001 -0.002 0.004 0.007 -0.004 -0.007 0.001 0.002 1 2 3 4 5 6 7 8 9 1.056 -0.001 0.002 0.004 -0.007 -0.004 0.007 0.001 -0.002 -0.025 0.002 0.001 -0.007 -0.004 0.007 0.004 -0.002 -0.001 Upper and lower wings at the 16 th omega 156.9888 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1.049 -0.002 0.001 0.006 -0.004 -0.006 0.004 0.002 -0.001 -0.021 -0.001 -0.002 0.004 0.006 -0.004 -0.006 0.001 0.002 1 2 3 4 5 6 7 8 9 1.049 -0.001 0.002 0.004 -0.006 -0.004 0.006 0.001 -0.002 -0.021 0.002 0.001 -0.006 -0.004 0.006 0.004 -0.002 -0.001 Upper and lower wings at the 17 th omega 167.4547 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1.042 -0.002 0.001 0.005 -0.003 -0.005 0.003 0.002 -0.001 -0.018 -0.001 -0.002 0.003 0.005 -0.003 -0.005 0.001 0.002 1 2 3 4 5 6 7 8 9 1.042 -0.001 0.002 0.003 -0.005 -0.003 0.005 0.001 -0.002 -0.018 0.002 0.001 -0.005 -0.003 0.005 0.003 -0.002 -0.001 Upper and lower wings at the 18 th omega 177.9206 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1.037 -0.001 0.001 0.004 -0.003 -0.004 0.003 0.001 -0.001 -0.016 -0.001 -0.001 0.003 0.004 -0.003 -0.004 0.001 0.001 1 2 3 4 5 6 7 8 9 1.037 -0.001 0.001 0.003 -0.004 -0.003 0.004 0.001 -0.001 -0.016 0.001 0.001 -0.004 -0.003 0.004 0.003 -0.001 -0.001 Upper and lower wings at the 19 th omega 188.3865 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1.033 -0.001 0.001 0.004 -0.002 -0.004 0.002 0.001 -0.001 -0.014 -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 1.033 -0.001 0.001 0.002 -0.004 -0.002 0.004 0.001 -0.001 -0.014 0.001 0.001 -0.004 -0.002 0.004 0.002 -0.001 -0.001 Upper and lower wings at the 20 th omega 198.8524 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1.030 -0.001 0.001 0.003 -0.002 -0.003 0.002 0.001 -0.001 -0.012 -0.001 -0.001 0.002 0.003 -0.002 -0.003 0.001 0.001 1 2 3 4 5 6 7 8 9 1.030 -0.001 0.001 0.002 -0.003 -0.002 0.003 0.001 -0.001 -0.012 0.001 0.001 -0.003 -0.002 0.003 0.002 -0.001 -0.001 Upper and lower wings at the 21 th omega 209.3183 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1.027 -0.001 0.001 0.003 -0.002 -0.003 0.002 0.001 -0.001 -0.011 -0.001 -0.001 0.002 0.003 -0.002 -0.003 0.001 0.001 1 2 3 4 5 6 7 8 9 1.027 -0.001 0.001 0.002 -0.003 -0.002 0.003 0.001 -0.001 -0.011 0.001 0.001 -0.003 -0.002 0.003 0.002 -0.001 -0.001 Upper and lower wings at the 22 th omega 219.7843 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1.024 -0.001 0.001 0.003 -0.002 -0.003 0.002 0.001 -0.001 -0.010 -0.001 -0.001 0.002 0.003 -0.002 -0.003 0.001 0.001 1 2 3 4 5 6 7 8 9 1.024 -0.001 0.001 0.002 -0.003 -0.002 0.003 0.001 -0.001 -0.010 0.001 0.001 -0.003 -0.002 0.003 0.002 -0.001 -0.001 Upper and lower wings at the 23 th omega 230.2502 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1.022 -0.001 0.001 0.002 -0.002 -0.002 0.002 0.001 -0.001 -0.009 -0.001 -0.001 0.002 0.002 -0.002 -0.002 0.001 0.001 1 2 3 4 5 6 7 8 9 1.022 -0.001 0.001 0.002 -0.002 -0.002 0.002 0.001 -0.001 -0.009 0.001 0.001 -0.002 -0.002 0.002 0.002 -0.001 -0.001 Upper and lower wings at the 24 th omega 240.7161 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1.020 -0.001 0.000 0.002 -0.001 -0.002 0.001 0.001 -0.000 -0.008 -0.000 -0.001 0.001 0.002 -0.001 -0.002 0.000 0.001 1 2 3 4 5 6 7 8 9 1.020 -0.000 0.001 0.001 -0.002 -0.001 0.002 0.000 -0.001 -0.008 0.001 0.000 -0.002 -0.001 0.002 0.001 -0.001 -0.000 Upper and lower wings at the 25 th omega 251.1820 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1.018 -0.001 0.000 0.002 -0.001 -0.002 0.001 0.001 -0.000 -0.008 -0.000 -0.001 0.001 0.002 -0.001 -0.002 0.000 0.001 1 2 3 4 5 6 7 8 9 1.018 -0.000 0.001 0.001 -0.002 -0.001 0.002 0.000 -0.001 -0.008 0.001 0.000 -0.002 -0.001 0.002 0.001 -0.001 -0.000 Upper and lower wings at the 26 th omega 261.6479 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1.017 -0.001 0.000 0.002 -0.001 -0.002 0.001 0.001 -0.000 -0.007 -0.000 -0.001 0.001 0.002 -0.001 -0.002 0.000 0.001 1 2 3 4 5 6 7 8 9 1.017 -0.000 0.001 0.001 -0.002 -0.001 0.002 0.000 -0.001 -0.007 0.001 0.000 -0.002 -0.001 0.002 0.001 -0.001 -0.000 Upper and lower wings at the 27 th omega 272.1138 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1.016 -0.001 0.000 0.002 -0.001 -0.002 0.001 0.001 -0.000 -0.006 -0.000 -0.001 0.001 0.002 -0.001 -0.002 0.000 0.001 1 2 3 4 5 6 7 8 9 1.016 -0.000 0.001 0.001 -0.002 -0.001 0.002 0.000 -0.001 -0.006 0.001 0.000 -0.002 -0.001 0.002 0.001 -0.001 -0.000 Upper and lower wings at the 28 th omega 282.5798 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1.014 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000 -0.006 -0.000 -0.000 0.001 0.001 -0.001 -0.001 0.000 0.000 1 2 3 4 5 6 7 8 9 1.014 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000 -0.006 0.000 0.000 -0.001 -0.001 0.001 0.001 -0.000 -0.000 Upper and lower wings at the 29 th omega 293.0457 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1.013 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000 -0.006 -0.000 -0.000 0.001 0.001 -0.001 -0.001 0.000 0.000 1 2 3 4 5 6 7 8 9 1.013 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000 -0.006 0.000 0.000 -0.001 -0.001 0.001 0.001 -0.000 -0.000 Upper and lower wings at the 30 th omega 303.5116 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1.012 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000 -0.005 -0.000 -0.000 0.001 0.001 -0.001 -0.001 0.000 0.000 1 2 3 4 5 6 7 8 9 1.012 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000 -0.005 0.000 0.000 -0.001 -0.001 0.001 0.001 -0.000 -0.000 Upper and lower wings at the 31 th omega 313.9775 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1.012 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000 -0.005 -0.000 -0.000 0.001 0.001 -0.001 -0.001 0.000 0.000 1 2 3 4 5 6 7 8 9 1.012 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000 -0.005 0.000 0.000 -0.001 -0.001 0.001 0.001 -0.000 -0.000 Upper and lower wings at the 32 th omega 324.4434 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1.011 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000 -0.004 -0.000 -0.000 0.001 0.001 -0.001 -0.001 0.000 0.000 1 2 3 4 5 6 7 8 9 1.011 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000 -0.004 0.000 0.000 -0.001 -0.001 0.001 0.001 -0.000 -0.000 Upper and lower wings at the 33 th omega 334.9093 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1.010 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000 -0.004 -0.000 -0.000 0.001 0.001 -0.001 -0.001 0.000 0.000 1 2 3 4 5 6 7 8 9 1.010 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000 -0.004 0.000 0.000 -0.001 -0.001 0.001 0.001 -0.000 -0.000 Upper and lower wings at the 34 th omega 345.3753 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1.010 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000 -0.004 -0.000 -0.000 0.001 0.001 -0.001 -0.001 0.000 0.000 1 2 3 4 5 6 7 8 9 1.010 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000 -0.004 0.000 0.000 -0.001 -0.001 0.001 0.001 -0.000 -0.000 Upper and lower wings at the 35 th omega 355.8412 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1.009 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000 -0.004 -0.000 -0.000 0.001 0.001 -0.001 -0.001 0.000 0.000 1 2 3 4 5 6 7 8 9 1.009 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000 -0.004 0.000 0.000 -0.001 -0.001 0.001 0.001 -0.000 -0.000 Upper and lower wings at the 36 th omega 366.3071 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1.009 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000 -0.003 -0.000 -0.000 0.001 0.001 -0.001 -0.001 0.000 0.000 1 2 3 4 5 6 7 8 9 1.009 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000 -0.003 0.000 0.000 -0.001 -0.001 0.001 0.001 -0.000 -0.000 Upper and lower wings at the 37 th omega 376.7730 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1.008 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000 -0.003 -0.000 -0.000 0.001 0.001 -0.001 -0.001 0.000 0.000 1 2 3 4 5 6 7 8 9 1.008 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000 -0.003 0.000 0.000 -0.001 -0.001 0.001 0.001 -0.000 -0.000 Upper and lower wings at the 38 th omega 387.2389 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1.008 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000 -0.003 -0.000 -0.000 0.001 0.001 -0.001 -0.001 0.000 0.000 1 2 3 4 5 6 7 8 9 1.008 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000 -0.003 0.000 0.000 -0.001 -0.001 0.001 0.001 -0.000 -0.000 Upper and lower wings at the 39 th omega 397.7048 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1.007 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000 -0.003 -0.000 -0.000 0.001 0.001 -0.001 -0.001 0.000 0.000 1 2 3 4 5 6 7 8 9 1.007 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000 -0.003 0.000 0.000 -0.001 -0.001 0.001 0.001 -0.000 -0.000 Upper and lower wings at the 40 th omega 408.1708 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1.007 -0.000 0.000 0.001 -0.000 -0.001 0.000 0.000 -0.000 -0.003 -0.000 -0.000 0.000 0.001 -0.000 -0.001 0.000 0.000 1 2 3 4 5 6 7 8 9 1.007 -0.000 0.000 0.000 -0.001 -0.000 0.001 0.000 -0.000 -0.003 0.000 0.000 -0.001 -0.000 0.001 0.000 -0.000 -0.000 -------------------------------------------------------------------------------- q-point number 2 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 -7.799 -1.288 -0.950 -0.949 -1.288 -0.949 -1.288 -1.288 -0.949 0.000 -1.288 0.949 -0.949 1.287 -0.949 1.288 -1.287 0.949 2 -1.288 -6.198 -0.002 -0.856 -0.005 -0.859 -0.005 -0.700 0.000 1.288 0.000 -1.234 -0.003 -0.193 0.002 -0.196 0.006 -0.254 chi0(G,G') at the 2 th omega 10.4659 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 -7.710 -0.482 -1.692 -0.435 -1.890 -0.435 -1.891 -0.482 -1.691 -4.524 -1.891 0.435 -1.692 0.482 -1.692 0.482 -1.889 0.435 2 -1.890 -6.128 0.660 -0.942 0.080 -0.945 0.080 -0.506 0.086 0.483 -2.311 -1.149 -0.425 -0.297 -0.421 -0.300 -0.419 -0.181 chi0(G,G') at the 3 th omega 20.9318 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 -2.165 0.562 -1.636 1.485 -1.596 1.485 -1.597 0.563 -1.635 -8.130 -1.597 -1.485 -1.635 -0.563 -1.635 -0.563 -1.595 -1.485 2 -1.597 -4.450 1.414 -0.490 0.346 -0.493 0.346 -0.218 0.175 -0.562 -4.192 -0.334 -1.022 -0.090 -1.017 -0.093 -0.470 -0.253 chi0(G,G') at the 4 th omega 31.3978 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 1.263 0.767 0.361 1.458 -0.721 1.458 -0.722 0.768 0.362 -4.253 -0.722 -1.458 0.361 -0.768 0.362 -0.768 -0.721 -1.458 2 -0.722 -2.542 0.926 0.305 0.257 0.301 0.258 0.116 0.429 -0.767 -4.371 0.667 -1.056 0.121 -1.051 0.117 -0.351 0.119 chi0(G,G') at the 5 th omega 41.8637 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 1.362 0.628 0.851 0.303 -0.546 0.303 -0.547 0.628 0.852 -3.228 -0.547 -0.303 0.852 -0.628 0.852 -0.628 -0.545 -0.303 2 -0.546 -1.775 -0.077 0.510 0.035 0.504 0.036 -0.058 0.047 -0.627 -4.134 0.472 -0.237 0.163 -0.231 0.159 -0.198 0.159 chi0(G,G') at the 6 th omega 52.3296 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 1.750 0.683 0.424 -0.086 -0.289 -0.086 -0.290 0.684 0.426 -1.871 -0.290 0.085 0.425 -0.684 0.425 -0.684 -0.288 0.086 2 -0.290 -0.852 -0.013 0.362 0.034 0.354 0.034 0.094 -0.033 -0.683 -4.307 -0.000 -0.094 -0.005 -0.087 -0.009 -0.169 0.038 chi0(G,G') at the 7 th omega 62.7955 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 1.511 0.608 0.160 -0.170 -0.072 -0.170 -0.074 0.608 0.162 -0.980 -0.074 0.169 0.161 -0.610 0.161 -0.610 -0.071 0.171 2 -0.074 0.321 0.129 0.249 -0.019 0.235 -0.019 0.111 -0.003 -0.608 -4.424 0.077 0.063 0.040 0.072 0.036 -0.223 0.023 chi0(G,G') at the 8 th omega 73.2614 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 1.167 0.492 0.022 -0.140 0.039 -0.140 0.036 0.490 0.020 -0.552 0.035 0.139 0.022 -0.493 0.022 -0.494 0.040 0.141 2 0.034 1.426 0.087 0.148 0.025 0.109 0.016 0.166 0.016 -0.491 -4.099 0.145 0.125 0.035 0.123 0.028 -0.142 0.065 chi0(G,G') at the 9 th omega 83.7273 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 0.887 0.317 -0.024 -0.054 0.162 -0.055 0.164 0.315 -0.022 -0.274 0.159 0.054 -0.024 -0.313 -0.024 -0.318 0.161 0.054 2 0.157 2.793 0.033 -0.012 -0.074 -0.003 -0.052 0.178 -0.024 -0.317 -2.308 0.097 0.052 -0.014 0.024 -0.051 0.029 0.009 chi0(G,G') at the 10 th omega 94.1933 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 0.658 0.201 -0.017 -0.019 0.124 -0.019 0.125 0.196 -0.018 -0.157 0.125 0.018 -0.018 -0.197 -0.018 -0.199 0.123 0.020 2 0.124 2.310 0.014 0.013 0.011 0.015 0.034 0.009 0.004 -0.201 -0.807 0.061 0.004 -0.020 -0.001 0.001 0.042 0.006 chi0(G,G') at the 11 th omega 104.6592 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 0.505 0.145 -0.011 -0.007 0.095 -0.007 0.096 0.143 -0.012 -0.110 0.096 0.007 -0.012 -0.144 -0.012 -0.144 0.094 0.007 2 0.096 1.559 0.015 0.018 0.009 0.019 0.012 0.018 0.003 -0.145 -0.331 0.050 -0.002 -0.002 -0.006 0.009 -0.007 0.007 chi0(G,G') at the 12 th omega 115.1251 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 0.404 0.112 -0.008 -0.002 0.076 -0.002 0.077 0.111 -0.008 -0.084 0.077 0.002 -0.008 -0.111 -0.008 -0.111 0.075 0.002 2 0.077 1.145 0.012 0.018 0.007 0.019 0.008 0.022 0.002 -0.112 -0.198 0.041 -0.003 0.001 -0.007 0.007 -0.010 0.007 chi0(G,G') at the 13 th omega 125.5910 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 0.331 0.090 -0.006 0.000 0.062 0.000 0.063 0.089 -0.006 -0.067 0.063 -0.000 -0.006 -0.089 -0.006 -0.090 0.062 -0.000 2 0.063 0.892 0.009 0.016 0.005 0.018 0.006 0.021 0.002 -0.090 -0.138 0.034 -0.003 0.002 -0.006 0.006 -0.009 0.006 chi0(G,G') at the 14 th omega 136.0569 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 0.278 0.074 -0.004 0.001 0.052 0.001 0.052 0.074 -0.005 -0.055 0.052 -0.002 -0.004 -0.074 -0.004 -0.074 0.052 -0.001 2 0.052 0.721 0.008 0.015 0.004 0.016 0.004 0.019 0.002 -0.074 -0.103 0.029 -0.003 0.002 -0.005 0.005 -0.007 0.005 chi0(G,G') at the 15 th omega 146.5228 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 0.236 0.063 -0.003 0.002 0.044 0.002 0.044 0.062 -0.004 -0.046 0.044 -0.002 -0.003 -0.062 -0.003 -0.062 0.044 -0.002 2 0.044 0.598 0.007 0.013 0.003 0.014 0.004 0.017 0.001 -0.063 -0.081 0.025 -0.003 0.002 -0.005 0.005 -0.006 0.005 No. of calculated frequencies > 15, stop printing Average fulfillment of the sum rule on Im[epsilon] for q-point 2 : 83.17 [%] -------------------------------------------------------------------------------- q-point number 3 q = ( 0.500000, 0.250000, 0.250000) [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 -5.725 -0.954 -0.086 -1.077 -1.077 -0.086 -0.954 -1.077 -1.077 0.000 -0.954 0.086 -1.077 1.078 -0.086 0.954 -1.077 1.077 2 -0.954 -6.689 0.000 -1.034 0.001 -0.948 0.000 -1.037 -0.001 0.954 0.000 -1.906 -0.003 -0.444 -0.000 -0.478 0.003 -0.443 chi0(G,G') at the 2 th omega 10.4659 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 -5.329 -0.382 -0.343 -0.233 -1.717 0.109 -1.464 -0.233 -1.717 -3.879 -1.464 -0.109 -1.717 0.234 -0.343 0.382 -1.717 0.233 2 -1.464 -6.574 1.182 -0.837 0.242 -1.038 0.301 -0.840 0.240 0.382 -2.585 -1.826 -0.612 -0.356 -0.642 -0.418 -0.606 -0.355 chi0(G,G') at the 3 th omega 20.9318 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 -0.089 0.430 0.276 1.080 -0.997 0.620 -1.091 1.080 -0.997 -5.307 -1.091 -0.620 -0.997 -1.080 0.276 -0.430 -0.997 -1.081 2 -1.091 -4.708 2.428 -0.259 0.427 -0.167 0.484 -0.262 0.424 -0.430 -4.549 -0.489 -0.808 -0.183 -1.055 -0.093 -0.803 -0.183 chi0(G,G') at the 4 th omega 31.3978 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 1.400 0.582 0.564 0.820 -0.062 0.151 -0.638 0.821 -0.062 -2.596 -0.638 -0.151 -0.062 -0.820 0.564 -0.582 -0.062 -0.821 2 -0.638 -2.794 1.132 0.122 0.343 0.386 0.323 0.118 0.339 -0.582 -4.693 1.516 -0.651 0.193 -0.897 0.256 -0.645 0.193 chi0(G,G') at the 5 th omega 41.8637 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 1.298 0.535 0.413 0.395 0.143 -0.191 -0.334 0.395 0.143 -1.269 -0.334 0.191 0.143 -0.394 0.413 -0.535 0.143 -0.396 2 -0.334 -1.629 -0.239 0.282 0.099 0.505 0.078 0.278 0.095 -0.535 -4.474 0.659 -0.428 0.153 -0.150 0.073 -0.421 0.153 chi0(G,G') at the 6 th omega 52.3296 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 0.932 0.474 0.268 0.211 0.093 -0.304 -0.220 0.211 0.093 -0.672 -0.220 0.304 0.093 -0.210 0.268 -0.474 0.093 -0.212 2 -0.220 -0.932 0.024 0.244 0.008 0.421 0.054 0.239 0.000 -0.474 -4.312 0.172 -0.266 0.119 0.044 0.092 -0.257 0.118 chi0(G,G') at the 7 th omega 62.7955 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 0.718 0.449 0.050 0.125 0.072 -0.299 -0.050 0.126 0.072 -0.388 -0.050 0.299 0.072 -0.124 0.050 -0.449 0.072 -0.127 2 -0.050 0.373 0.017 0.290 -0.046 0.189 -0.061 0.281 -0.061 -0.449 -4.515 0.110 -0.096 0.078 0.130 0.078 -0.085 0.071 chi0(G,G') at the 8 th omega 73.2614 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 0.540 0.351 -0.033 0.095 0.048 -0.197 0.028 0.097 0.052 -0.225 0.028 0.197 0.048 -0.094 -0.033 -0.351 0.052 -0.097 2 0.028 1.644 0.032 0.259 -0.044 0.033 0.082 0.243 -0.026 -0.351 -4.283 0.088 -0.011 0.027 0.149 -0.010 -0.002 -0.019 chi0(G,G') at the 9 th omega 83.7273 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 0.413 0.246 -0.058 0.070 0.032 -0.124 0.103 0.067 0.038 -0.132 0.103 0.124 0.035 -0.069 -0.058 -0.246 0.035 -0.068 2 0.103 3.019 0.001 0.116 -0.042 -0.040 0.030 0.061 -0.021 -0.246 -2.423 0.084 0.124 0.015 0.051 -0.004 0.115 0.060 chi0(G,G') at the 10 th omega 94.1933 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 0.314 0.153 -0.050 0.055 0.029 -0.076 0.094 0.054 0.030 -0.083 0.094 0.076 0.030 -0.055 -0.050 -0.153 0.029 -0.053 2 0.093 2.348 0.014 0.016 0.004 -0.007 0.009 0.015 -0.011 -0.153 -0.730 0.053 0.031 0.000 0.000 0.032 0.002 0.003 chi0(G,G') at the 11 th omega 104.6592 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 0.245 0.109 -0.039 0.043 0.024 -0.053 0.072 0.043 0.024 -0.061 0.072 0.053 0.024 -0.044 -0.039 -0.109 0.024 -0.042 2 0.072 1.586 0.014 0.024 0.003 0.003 0.005 0.027 -0.000 -0.109 -0.328 0.045 0.002 0.007 -0.003 0.020 -0.010 0.005 chi0(G,G') at the 12 th omega 115.1251 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 0.198 0.084 -0.031 0.035 0.020 -0.040 0.057 0.035 0.020 -0.048 0.057 0.040 0.020 -0.036 -0.031 -0.084 0.020 -0.035 2 0.057 1.173 0.012 0.025 0.003 0.006 0.004 0.027 0.002 -0.084 -0.202 0.038 -0.002 0.007 -0.004 0.016 -0.009 0.006 chi0(G,G') at the 13 th omega 125.5910 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 0.164 0.067 -0.025 0.029 0.017 -0.031 0.047 0.029 0.017 -0.039 0.047 0.031 0.017 -0.030 -0.025 -0.067 0.017 -0.029 2 0.047 0.917 0.011 0.023 0.002 0.007 0.003 0.025 0.002 -0.067 -0.142 0.033 -0.003 0.007 -0.004 0.013 -0.008 0.006 chi0(G,G') at the 14 th omega 136.0569 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 0.138 0.056 -0.021 0.025 0.014 -0.025 0.039 0.025 0.014 -0.032 0.039 0.025 0.014 -0.025 -0.021 -0.056 0.014 -0.025 2 0.039 0.743 0.009 0.020 0.002 0.007 0.002 0.022 0.002 -0.056 -0.107 0.028 -0.003 0.006 -0.004 0.011 -0.007 0.005 chi0(G,G') at the 15 th omega 146.5228 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 0.118 0.047 -0.017 0.021 0.012 -0.021 0.033 0.021 0.012 -0.027 0.033 0.021 0.012 -0.022 -0.017 -0.047 0.012 -0.021 2 0.033 0.617 0.008 0.018 0.002 0.007 0.002 0.019 0.002 -0.047 -0.084 0.025 -0.003 0.005 -0.003 0.009 -0.006 0.005 No. of calculated frequencies > 15, stop printing Average fulfillment of the sum rule on Im[epsilon] for q-point 3 : 84.07 [%] -------------------------------------------------------------------------------- q-point number 4 q = ( 0.000000, 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 -6.138 -1.178 -1.012 -1.179 -1.013 -1.178 -1.013 -0.900 0.876 0.000 -1.179 1.012 -1.179 1.012 -1.179 1.012 -0.901 -0.876 2 -1.178 -8.647 -0.005 -1.319 -0.010 -1.321 -0.002 -0.714 0.000 1.179 0.000 -1.441 -0.004 -0.296 0.000 -0.297 0.006 -0.597 chi0(G,G') at the 2 th omega 10.4659 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 -6.333 -0.375 -1.399 -0.376 -1.400 -0.376 -1.399 -0.525 1.331 -3.156 -2.009 0.573 -2.009 0.573 -2.008 0.573 -1.329 -0.130 2 -2.007 -8.403 0.841 -1.485 0.182 -1.487 0.190 -0.688 0.552 0.376 -3.567 -1.271 -0.741 -0.247 -0.737 -0.248 -0.401 -0.529 chi0(G,G') at the 3 th omega 20.9318 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 -1.919 1.648 -1.781 1.647 -1.782 1.647 -1.782 0.229 0.403 -7.280 -1.371 -0.551 -1.371 -0.551 -1.371 -0.550 -1.337 0.583 2 -1.370 -5.537 1.517 -0.579 0.181 -0.581 0.189 -0.352 0.463 -1.647 -6.758 -0.476 -1.665 -0.123 -1.660 -0.123 -0.604 0.290 chi0(G,G') at the 4 th omega 31.3978 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 1.593 1.180 -0.634 1.179 -0.635 1.179 -0.635 0.397 0.166 -4.120 0.278 -0.991 0.278 -0.991 0.278 -0.991 -0.965 0.200 2 0.279 -2.225 1.245 0.739 0.340 0.736 0.349 0.043 0.141 -1.178 -6.847 0.628 -1.604 -0.007 -1.599 -0.008 -0.653 0.342 chi0(G,G') at the 5 th omega 41.8637 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 1.614 0.382 -0.232 0.381 -0.233 0.381 -0.233 0.679 0.492 -2.105 0.470 -0.598 0.470 -0.598 0.470 -0.597 -0.581 0.269 2 0.471 -0.703 0.038 0.995 0.083 0.991 0.094 0.346 -0.082 -0.380 -5.570 0.620 -0.192 0.156 -0.186 0.157 -0.369 0.230 chi0(G,G') at the 6 th omega 52.3296 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 1.345 0.097 -0.104 0.095 -0.105 0.096 -0.105 0.604 0.236 -1.182 0.294 -0.527 0.294 -0.527 0.294 -0.527 -0.380 0.426 2 0.296 0.648 -0.019 0.506 0.012 0.501 0.026 0.270 -0.112 -0.094 -5.340 0.072 0.149 0.054 0.157 0.056 -0.106 0.068 chi0(G,G') at the 7 th omega 62.7955 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 1.129 -0.043 -0.002 -0.045 -0.004 -0.045 -0.004 0.570 0.013 -0.666 0.138 -0.445 0.137 -0.445 0.138 -0.445 -0.113 0.387 2 0.140 1.858 0.146 0.224 -0.080 0.212 -0.059 0.168 -0.071 0.048 -4.454 0.067 0.217 0.144 0.228 0.151 0.032 -0.026 chi0(G,G') at the 8 th omega 73.2614 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 0.853 -0.019 0.108 -0.023 0.104 -0.022 0.104 0.498 -0.069 -0.346 0.042 -0.299 0.039 -0.301 0.040 -0.302 0.031 0.239 2 0.038 2.820 0.134 0.088 -0.099 0.050 -0.087 0.219 -0.037 0.026 -2.938 0.178 0.210 -0.003 0.197 0.038 0.064 -0.034 chi0(G,G') at the 9 th omega 83.7273 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 0.642 0.003 0.096 0.008 0.094 0.006 0.095 0.339 -0.070 -0.195 0.010 -0.203 0.007 -0.210 0.007 -0.207 0.140 0.162 2 0.003 2.711 0.010 -0.024 0.012 -0.020 0.009 0.016 -0.003 -0.005 -1.120 0.081 0.060 -0.046 0.049 -0.032 0.072 -0.018 chi0(G,G') at the 10 th omega 94.1933 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 0.485 0.018 0.086 0.018 0.089 0.018 0.088 0.199 -0.064 -0.118 0.006 -0.142 0.005 -0.144 0.005 -0.143 0.129 0.109 2 0.003 1.841 0.025 -0.002 0.026 -0.002 0.014 -0.009 0.001 -0.019 -0.446 0.069 0.011 -0.005 0.005 0.007 0.012 -0.009 chi0(G,G') at the 11 th omega 104.6592 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 0.375 0.019 0.068 0.019 0.070 0.019 0.069 0.143 -0.050 -0.084 0.007 -0.104 0.006 -0.104 0.006 -0.104 0.097 0.078 2 0.005 1.328 0.020 0.009 0.015 0.009 0.006 0.008 0.001 -0.020 -0.257 0.057 -0.001 0.003 -0.005 0.007 -0.007 -0.006 chi0(G,G') at the 12 th omega 115.1251 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 0.301 0.017 0.054 0.018 0.056 0.018 0.055 0.109 -0.040 -0.065 0.006 -0.081 0.006 -0.081 0.006 -0.081 0.077 0.060 2 0.005 1.021 0.016 0.012 0.010 0.013 0.004 0.012 0.001 -0.018 -0.176 0.047 -0.003 0.004 -0.006 0.007 -0.008 -0.004 chi0(G,G') at the 13 th omega 125.5910 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 0.248 0.016 0.045 0.016 0.046 0.016 0.045 0.087 -0.033 -0.052 0.006 -0.066 0.005 -0.066 0.005 -0.066 0.063 0.048 2 0.005 0.817 0.013 0.013 0.008 0.013 0.003 0.013 0.001 -0.016 -0.132 0.040 -0.004 0.004 -0.006 0.006 -0.007 -0.002 chi0(G,G') at the 14 th omega 136.0569 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 0.209 0.014 0.038 0.014 0.038 0.014 0.038 0.072 -0.027 -0.043 0.005 -0.054 0.005 -0.055 0.005 -0.055 0.052 0.040 2 0.005 0.672 0.011 0.012 0.006 0.013 0.003 0.012 0.001 -0.014 -0.103 0.034 -0.004 0.004 -0.006 0.005 -0.006 -0.002 chi0(G,G') at the 15 th omega 146.5228 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 0.178 0.012 0.032 0.013 0.033 0.013 0.032 0.060 -0.023 -0.036 0.005 -0.046 0.005 -0.046 0.004 -0.046 0.044 0.034 2 0.004 0.564 0.009 0.012 0.005 0.012 0.002 0.011 0.001 -0.013 -0.084 0.029 -0.004 0.004 -0.005 0.004 -0.006 -0.001 No. of calculated frequencies > 15, stop printing Average fulfillment of the sum rule on Im[epsilon] for q-point 4 : 83.43 [%] -------------------------------------------------------------------------------- q-point number 5 q = ( 0.500000,-0.250000, 0.250000) [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 -8.162 -1.090 -0.896 -1.432 -1.334 -1.332 -1.431 -0.896 -1.089 0.000 -1.087 0.896 -1.431 1.334 -1.334 1.432 -0.896 1.087 2 -1.090 -5.307 0.001 -0.499 -0.000 -0.456 0.003 -0.654 -0.001 1.087 0.000 -1.322 -0.004 -0.211 -0.002 -0.192 0.001 -0.300 chi0(G,G') at the 2 th omega 10.4659 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 -7.820 -0.552 -1.602 -0.517 -2.004 -0.619 -2.110 -0.136 -1.565 -4.324 -1.564 0.136 -2.111 0.621 -2.004 0.517 -1.602 0.550 2 -1.566 -5.172 0.915 -0.417 0.074 -0.548 0.082 -0.612 0.194 0.550 -2.043 -1.144 -0.266 -0.213 -0.133 -0.260 -0.397 -0.290 chi0(G,G') at the 3 th omega 20.9318 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 -3.467 0.216 -0.891 0.631 -2.167 0.901 -1.826 1.549 -1.493 -7.608 -1.492 -1.549 -1.827 -0.899 -2.167 -0.631 -0.891 -0.219 2 -1.494 -3.681 1.445 -0.232 0.298 -0.475 0.341 -0.328 0.346 -0.219 -3.487 -0.035 -0.400 -0.151 -0.513 -0.104 -0.639 -0.119 chi0(G,G') at the 4 th omega 31.3978 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 0.582 0.456 0.677 1.071 -0.602 1.732 -0.802 1.241 -0.973 -5.656 -0.972 -1.242 -0.803 -1.730 -0.602 -1.071 0.677 -0.459 2 -0.974 -2.310 0.546 0.038 0.293 0.013 0.256 0.387 0.230 -0.459 -3.483 0.780 -0.323 0.210 -0.685 0.132 -0.676 0.285 chi0(G,G') at the 5 th omega 41.8637 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 1.334 0.594 0.826 0.755 0.185 0.862 -0.468 0.023 -0.802 -3.926 -0.801 -0.023 -0.469 -0.859 0.185 -0.755 0.826 -0.598 2 -0.803 -1.661 -0.117 0.029 0.034 0.192 0.047 0.368 0.038 -0.598 -3.424 0.376 -0.153 0.264 -0.326 0.161 -0.073 0.028 chi0(G,G') at the 6 th omega 52.3296 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 1.809 0.760 0.470 0.759 0.293 0.494 -0.215 -0.268 -0.542 -2.643 -0.539 0.268 -0.216 -0.490 0.293 -0.759 0.469 -0.766 2 -0.543 -1.089 0.032 0.037 -0.136 0.135 -0.073 0.267 -0.023 -0.766 -3.577 0.023 -0.295 0.048 -0.210 0.058 0.038 0.094 chi0(G,G') at the 7 th omega 62.7955 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 1.946 0.754 0.061 0.618 0.225 0.262 0.037 -0.283 -0.163 -1.424 -0.163 0.282 0.035 -0.253 0.227 -0.619 0.060 -0.766 2 -0.165 0.003 0.059 0.113 -0.064 0.255 0.020 0.145 -0.071 -0.767 -3.888 0.066 -0.217 -0.032 -0.178 0.013 0.065 -0.027 chi0(G,G') at the 8 th omega 73.2614 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 1.515 0.629 0.000 0.440 0.128 0.099 0.094 -0.184 0.035 -0.757 0.021 0.186 0.090 -0.101 0.142 -0.435 -0.000 -0.633 2 0.034 1.203 0.070 0.195 0.034 0.228 -0.021 0.008 0.023 -0.636 -3.644 0.085 -0.145 -0.024 -0.009 -0.002 0.121 -0.023 chi0(G,G') at the 9 th omega 83.7273 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 1.152 0.421 -0.048 0.292 0.059 0.099 0.154 -0.098 0.183 -0.360 0.172 0.097 0.156 -0.107 0.062 -0.287 -0.047 -0.417 2 0.184 2.383 0.015 0.196 -0.015 0.108 0.035 -0.015 0.020 -0.418 -2.292 0.077 0.067 0.001 0.125 0.036 0.013 0.026 chi0(G,G') at the 10 th omega 94.1933 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 0.841 0.253 -0.039 0.191 0.052 0.086 0.116 -0.052 0.161 -0.195 0.160 0.052 0.118 -0.090 0.053 -0.190 -0.040 -0.248 2 0.161 2.123 0.004 0.014 0.007 0.018 -0.007 0.001 -0.017 -0.249 -0.823 0.045 0.083 -0.001 0.027 0.016 -0.003 0.039 chi0(G,G') at the 11 th omega 104.6592 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 0.641 0.177 -0.029 0.142 0.044 0.070 0.092 -0.032 0.120 -0.133 0.119 0.032 0.093 -0.072 0.044 -0.141 -0.030 -0.175 2 0.121 1.431 0.009 0.012 0.002 0.023 -0.003 0.006 -0.006 -0.176 -0.314 0.034 0.011 0.004 0.002 0.010 -0.004 0.005 chi0(G,G') at the 12 th omega 115.1251 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 0.509 0.135 -0.023 0.111 0.036 0.058 0.074 -0.022 0.095 -0.100 0.094 0.022 0.075 -0.059 0.036 -0.111 -0.023 -0.134 2 0.095 1.041 0.008 0.017 0.001 0.023 -0.002 0.007 -0.001 -0.135 -0.182 0.028 0.002 0.003 -0.002 0.008 -0.004 0.004 chi0(G,G') at the 13 th omega 125.5910 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 0.416 0.108 -0.018 0.090 0.031 0.049 0.061 -0.016 0.077 -0.079 0.077 0.016 0.061 -0.050 0.031 -0.090 -0.018 -0.107 2 0.078 0.806 0.007 0.017 0.001 0.021 -0.001 0.007 -0.000 -0.107 -0.125 0.024 -0.000 0.002 -0.002 0.006 -0.003 0.004 chi0(G,G') at the 14 th omega 136.0569 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 0.348 0.089 -0.014 0.074 0.026 0.041 0.051 -0.012 0.064 -0.064 0.064 0.012 0.051 -0.042 0.026 -0.074 -0.015 -0.088 2 0.065 0.649 0.006 0.015 0.001 0.019 -0.001 0.006 0.000 -0.088 -0.092 0.020 -0.001 0.002 -0.002 0.005 -0.003 0.003 chi0(G,G') at the 15 th omega 146.5228 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 0.295 0.074 -0.012 0.063 0.023 0.036 0.043 -0.010 0.054 -0.054 0.054 0.010 0.044 -0.036 0.023 -0.063 -0.012 -0.074 2 0.055 0.537 0.005 0.014 0.001 0.016 -0.000 0.006 0.000 -0.074 -0.072 0.018 -0.001 0.002 -0.002 0.004 -0.003 0.003 No. of calculated frequencies > 15, stop printing Average fulfillment of the sum rule on Im[epsilon] for q-point 5 : 83.17 [%] -------------------------------------------------------------------------------- q-point number 6 q = ( 0.000000,-0.250000,-0.250000) [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 -3.997 -0.891 -0.224 -0.224 -0.891 -0.891 -0.224 -0.224 -0.891 0.000 -0.891 0.224 -0.225 0.891 -0.891 0.224 -0.224 0.891 2 -0.891 -7.621 -0.001 -1.280 -0.004 -1.323 0.000 -1.285 -0.002 0.891 0.000 -2.008 0.002 -0.589 -0.002 -0.685 0.002 -0.585 chi0(G,G') at the 2 th omega 10.4659 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 -3.460 -0.057 -0.505 0.031 -1.458 -0.057 -0.505 0.031 -1.458 -3.444 -1.458 -0.031 -0.505 0.057 -1.458 -0.031 -0.505 0.057 2 -1.458 -7.428 1.160 -1.210 0.311 -0.981 0.448 -1.215 0.312 0.057 -3.047 -1.903 -0.797 -0.479 -0.942 -0.462 -0.797 -0.475 chi0(G,G') at the 3 th omega 20.9318 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 1.007 0.622 0.134 0.600 -0.559 0.622 0.134 0.600 -0.559 -2.790 -0.558 -0.600 0.134 -0.622 -0.559 -0.600 0.134 -0.622 2 -0.559 -5.382 2.477 -0.256 0.548 -0.159 0.468 -0.261 0.549 -0.622 -5.174 -0.891 -1.233 -0.110 -0.839 -0.213 -1.233 -0.106 chi0(G,G') at the 4 th omega 31.3978 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 0.781 0.426 0.327 0.164 -0.278 0.426 0.327 0.164 -0.278 -1.153 -0.277 -0.164 0.327 -0.426 -0.278 -0.164 0.327 -0.426 2 -0.278 -2.827 1.613 0.313 0.377 0.133 0.515 0.307 0.379 -0.427 -5.715 1.594 -0.973 0.158 -0.696 0.120 -0.973 0.162 chi0(G,G') at the 5 th omega 41.8637 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 0.690 0.326 0.215 -0.049 -0.088 0.326 0.215 -0.049 -0.088 -0.559 -0.088 0.049 0.215 -0.326 -0.088 0.049 0.215 -0.327 2 -0.088 -1.334 -0.270 0.606 0.043 0.189 0.158 0.599 0.045 -0.327 -5.145 0.832 -0.404 0.123 -0.351 0.311 -0.404 0.128 chi0(G,G') at the 6 th omega 52.3296 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 0.463 0.245 0.144 -0.121 -0.080 0.245 0.144 -0.122 -0.080 -0.284 -0.079 0.122 0.144 -0.245 -0.080 0.122 0.144 -0.246 2 -0.080 -0.587 0.040 0.453 0.128 0.316 -0.065 0.444 0.129 -0.246 -4.880 0.152 -0.040 0.196 -0.331 0.314 -0.040 0.203 chi0(G,G') at the 7 th omega 62.7955 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 0.339 0.232 0.071 -0.142 -0.019 0.232 0.071 -0.143 -0.018 -0.182 -0.018 0.143 0.070 -0.232 -0.018 0.143 0.070 -0.232 2 -0.018 0.793 0.006 0.275 -0.107 0.290 -0.163 0.261 -0.108 -0.233 -4.882 0.140 0.150 0.049 -0.081 0.122 0.146 0.059 chi0(G,G') at the 8 th omega 73.2614 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 0.261 0.192 -0.005 -0.119 0.017 0.193 -0.005 -0.118 0.018 -0.112 0.018 0.119 -0.004 -0.194 0.017 0.119 -0.005 -0.194 2 0.019 2.256 0.054 0.090 -0.028 0.267 -0.056 0.082 -0.043 -0.195 -4.371 0.154 0.220 0.051 -0.048 0.026 0.192 0.059 chi0(G,G') at the 9 th omega 83.7273 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 0.200 0.128 -0.031 -0.066 0.055 0.129 -0.031 -0.066 0.058 -0.068 0.055 0.067 -0.032 -0.129 0.056 0.067 -0.030 -0.129 2 0.057 3.255 0.006 -0.028 -0.027 0.092 -0.019 -0.026 -0.013 -0.128 -2.005 0.090 0.039 -0.028 0.147 -0.033 0.026 -0.004 chi0(G,G') at the 10 th omega 94.1933 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 0.153 0.083 -0.026 -0.038 0.049 0.083 -0.026 -0.039 0.048 -0.046 0.048 0.038 -0.026 -0.083 0.048 0.038 -0.026 -0.082 2 0.049 2.285 0.020 0.002 0.015 0.014 -0.000 0.012 0.000 -0.082 -0.627 0.067 -0.001 0.005 0.023 -0.006 -0.007 0.002 chi0(G,G') at the 11 th omega 104.6592 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 0.120 0.060 -0.020 -0.025 0.038 0.061 -0.020 -0.026 0.038 -0.034 0.037 0.026 -0.020 -0.061 0.038 0.026 -0.020 -0.060 2 0.038 1.581 0.018 0.012 0.010 0.025 0.002 0.018 0.004 -0.060 -0.315 0.057 -0.007 0.010 -0.001 0.000 -0.009 0.006 chi0(G,G') at the 12 th omega 115.1251 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 0.098 0.047 -0.016 -0.019 0.030 0.047 -0.016 -0.019 0.030 -0.027 0.030 0.019 -0.015 -0.047 0.030 0.019 -0.016 -0.047 2 0.030 1.187 0.015 0.014 0.008 0.026 0.002 0.018 0.004 -0.047 -0.203 0.049 -0.007 0.010 -0.005 0.002 -0.008 0.007 chi0(G,G') at the 13 th omega 125.5910 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 0.081 0.038 -0.013 -0.014 0.025 0.038 -0.013 -0.014 0.025 -0.022 0.025 0.014 -0.012 -0.038 0.025 0.014 -0.012 -0.038 2 0.025 0.935 0.013 0.014 0.006 0.024 0.002 0.017 0.004 -0.038 -0.145 0.041 -0.007 0.009 -0.005 0.003 -0.008 0.007 chi0(G,G') at the 14 th omega 136.0569 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 0.068 0.032 -0.010 -0.012 0.021 0.032 -0.010 -0.012 0.021 -0.019 0.021 0.012 -0.010 -0.032 0.021 0.012 -0.010 -0.031 2 0.021 0.762 0.011 0.013 0.005 0.021 0.002 0.016 0.003 -0.031 -0.111 0.036 -0.006 0.008 -0.005 0.003 -0.007 0.007 chi0(G,G') at the 15 th omega 146.5228 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 0.059 0.027 -0.009 -0.010 0.018 0.027 -0.009 -0.010 0.018 -0.016 0.017 0.010 -0.009 -0.027 0.018 0.010 -0.009 -0.027 2 0.018 0.635 0.009 0.012 0.004 0.019 0.002 0.014 0.003 -0.027 -0.089 0.031 -0.005 0.007 -0.004 0.003 -0.006 0.006 No. of calculated frequencies > 15, stop printing Average fulfillment of the sum rule on Im[epsilon] for q-point 6 : 87.21 [%] ==== Random stopping power along Cartesian direction === ==== 4.0000 0.0000 0.0000 ==== # |v| (a.u.) , RSP (a.u.) 0.10000000 0.01408920 0.20000000 0.02838918 0.30000000 0.04289375 0.40000000 0.05717621 0.50000000 0.07119764 0.60000000 0.08536029 0.70000000 0.09991577 0.80000000 0.11491100 0.90000000 0.13018244 1.00000000 0.14544765 1.10000000 0.16022795 1.20000000 0.17353961 1.30000000 0.18511568 1.40000000 0.19484126 1.50000000 0.20204548 1.60000000 0.20696630 1.70000000 0.21037241 1.80000000 0.21251673 1.90000000 0.21317960 2.00000000 0.21169015 2.10000000 0.20858251 2.20000000 0.20551138 2.30000000 0.20388155 2.40000000 0.20336828 2.50000000 0.20313163 2.60000000 0.20243544 2.70000000 0.20077066 2.80000000 0.19766397 2.90000000 0.19288397 3.00000000 0.18655392 3.10000000 0.17908012 3.20000000 0.17088775 3.30000000 0.16238404 3.40000000 0.15392096 3.50000000 0.14560894 3.60000000 0.13749219 3.70000000 0.12961396 3.80000000 0.12202484 3.90000000 0.11483679 4.00000000 0.10818764 ========================================================= ================================================================================ == DATASET 3 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 3, } dimensions: {natom: 2, nkpt: 6, mband: 25, nsppol: 1, nspinor: 1, nspden: 1, mpw: 125, } cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 3, gwcalctyp: 12, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 1. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (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 3.3725000 3.3725000 G(1)= -0.1482580 0.1482580 0.1482580 R(2)= 3.3725000 0.0000000 3.3725000 G(2)= 0.1482580 -0.1482580 0.1482580 R(3)= 3.3725000 3.3725000 0.0000000 G(3)= 0.1482580 0.1482580 -0.1482580 Unit cell volume ucvol= 7.6715986E+01 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 : 6 Reduced coordinates and weights : 1) -2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.18750 2) -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.37500 3) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.09375 4) -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.18750 5) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.12500 6) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.03125 Together with 48 symmetry operations and time-reversal symmetry yields 32 points in the full Brillouin Zone. ==== Q-mesh for the screening function ==== Number of points in the irreducible wedge : 6 Reduced coordinates and weights : 1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.03125 2) 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.09375 3) 5.00000000E-01 2.50000000E-01 2.50000000E-01 0.37500 4) 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.12500 5) 5.00000000E-01 -2.50000000E-01 2.50000000E-01 0.18750 6) 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 0.18750 Together with 48 symmetry operations and time-reversal symmetry yields 32 points in the full Brillouin Zone. setmesh: FFT mesh size selected = 12x 12x 12 total number of points = 1728 - screening: taking advantage of time-reversal symmetry - Maximum band index for partially occupied states nbvw = 4 - Remaining bands to be divided among processors nbcw = 21 - Number of bands treated by each node ~21 rdqps: reading QP wavefunctions of the previous step looking for file t16i_DS3_QPS file not found, 1st iteration initialized with KS eigenelements Number of electrons calculated from density = 8.0000; Expected = 8.0000 average of density, n = 0.104281 r_s = 1.3180 omega_plasma = 31.1500 [eV] calculating chi0 at frequencies [eV] : 1 0.000000E+00 0.000000E+00 2 1.046592E+01 0.000000E+00 3 2.093183E+01 0.000000E+00 4 3.139775E+01 0.000000E+00 5 4.186367E+01 0.000000E+00 6 5.232958E+01 0.000000E+00 7 6.279550E+01 0.000000E+00 8 7.326142E+01 0.000000E+00 9 8.372733E+01 0.000000E+00 10 9.419325E+01 0.000000E+00 11 1.046592E+02 0.000000E+00 12 1.151251E+02 0.000000E+00 13 1.255910E+02 0.000000E+00 14 1.360569E+02 0.000000E+00 15 1.465228E+02 0.000000E+00 16 1.569888E+02 0.000000E+00 17 1.674547E+02 0.000000E+00 18 1.779206E+02 0.000000E+00 19 1.883865E+02 0.000000E+00 20 1.988524E+02 0.000000E+00 21 2.093183E+02 0.000000E+00 22 2.197843E+02 0.000000E+00 23 2.302502E+02 0.000000E+00 24 2.407161E+02 0.000000E+00 25 2.511820E+02 0.000000E+00 26 2.616479E+02 0.000000E+00 27 2.721138E+02 0.000000E+00 28 2.825798E+02 0.000000E+00 29 2.930457E+02 0.000000E+00 30 3.035116E+02 0.000000E+00 31 3.139775E+02 0.000000E+00 32 3.244434E+02 0.000000E+00 33 3.349093E+02 0.000000E+00 34 3.453753E+02 0.000000E+00 35 3.558412E+02 0.000000E+00 36 3.663071E+02 0.000000E+00 37 3.767730E+02 0.000000E+00 38 3.872389E+02 0.000000E+00 39 3.977048E+02 0.000000E+00 40 4.081708E+02 0.000000E+00 -------------------------------------------------------------------------------- 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 -8.110 -0.000 -1.386 -0.003 -1.382 0.001 -1.386 0.002 -0.000 0.000 -2.708 -0.002 -0.977 -0.001 -0.979 0.003 -0.978 chi0(G,G') at the 2 th omega 10.4659 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 -8.017 1.819 -1.190 0.740 -1.186 0.743 -1.190 0.745 0.000 -3.181 -2.373 -0.881 -0.696 -0.880 -0.698 -0.876 -0.697 chi0(G,G') at the 3 th omega 20.9318 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 -6.048 2.506 -0.154 0.603 -0.149 0.607 -0.154 0.608 0.000 -5.917 -0.822 -1.145 0.051 -1.144 0.049 -1.140 0.050 chi0(G,G') at the 4 th omega 31.3978 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 -2.504 1.990 0.207 0.563 0.212 0.567 0.207 0.569 0.000 -6.609 2.105 -1.049 0.258 -1.047 0.257 -1.044 0.258 chi0(G,G') at the 5 th omega 41.8637 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 -0.785 -0.509 0.588 0.225 0.593 0.230 0.587 0.232 0.000 -5.782 0.476 -0.545 0.285 -0.543 0.283 -0.538 0.285 chi0(G,G') at the 6 th omega 52.3296 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 0.132 0.175 0.575 -0.014 0.582 -0.008 0.574 -0.006 0.000 -4.968 0.432 -0.046 0.430 -0.043 0.428 -0.038 0.429 chi0(G,G') at the 7 th omega 62.7955 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 1.383 0.041 0.262 -0.235 0.272 -0.225 0.258 -0.222 0.000 -4.780 0.098 0.134 0.161 0.141 0.160 0.148 0.162 chi0(G,G') at the 8 th omega 73.2614 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 3.005 0.101 0.105 -0.133 0.110 -0.116 0.074 -0.103 0.000 -3.428 0.206 0.189 -0.052 0.218 -0.045 0.206 -0.035 chi0(G,G') at the 9 th omega 83.7273 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 2.919 0.001 -0.007 -0.017 -0.021 -0.020 -0.012 -0.037 0.000 -1.209 0.093 0.046 -0.046 0.052 -0.029 0.028 -0.026 chi0(G,G') at the 10 th omega 94.1933 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 1.943 0.023 0.008 0.002 0.001 -0.003 0.007 -0.008 0.000 -0.466 0.083 0.004 -0.019 0.005 -0.013 -0.002 -0.016 chi0(G,G') at the 11 th omega 104.6592 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 1.394 0.021 0.016 0.004 0.012 0.001 0.016 -0.001 0.000 -0.267 0.069 -0.004 -0.008 -0.004 -0.005 -0.008 -0.006 chi0(G,G') at the 12 th omega 115.1251 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 1.067 0.018 0.018 0.005 0.014 0.002 0.017 0.001 0.000 -0.182 0.058 -0.005 -0.003 -0.006 -0.001 -0.008 -0.002 chi0(G,G') at the 13 th omega 125.5910 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 0.852 0.015 0.017 0.004 0.014 0.002 0.017 0.001 0.000 -0.135 0.049 -0.005 -0.001 -0.006 0.001 -0.008 -0.000 chi0(G,G') at the 14 th omega 136.0569 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 0.699 0.013 0.015 0.004 0.014 0.002 0.015 0.002 0.000 -0.105 0.042 -0.005 0.000 -0.005 0.001 -0.007 0.001 chi0(G,G') at the 15 th omega 146.5228 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 0.587 0.011 0.014 0.003 0.013 0.002 0.014 0.002 0.000 -0.085 0.037 -0.005 0.001 -0.005 0.002 -0.006 0.001 No. of calculated frequencies > 15, stop printing For q-point: 0.000010 0.000020 0.000030 dielectric constant = 9.5263 dielectric constant without local fields = 9.8476 Average fulfillment of the sum rule on Im[epsilon] for q-point 1 : 66.28 [%] 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 0.105 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 0.105 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 2 th omega 10.4659 0.0000 [eV] 1 2 3 4 5 6 7 8 9 0.048 0.007 -0.003 -0.020 0.008 0.020 -0.008 -0.007 0.003 -0.112 0.003 0.007 -0.008 -0.020 0.008 0.020 -0.003 -0.007 1 2 3 4 5 6 7 8 9 0.048 0.003 -0.007 -0.008 0.020 0.008 -0.020 -0.003 0.007 -0.112 -0.007 -0.003 0.020 0.008 -0.020 -0.008 0.007 0.003 Upper and lower wings at the 3 th omega 20.9318 0.0000 [eV] 1 2 3 4 5 6 7 8 9 -0.079 0.016 -0.002 -0.049 0.006 0.049 -0.006 -0.016 0.002 -0.385 0.002 0.016 -0.006 -0.049 0.006 0.049 -0.002 -0.016 1 2 3 4 5 6 7 8 9 -0.079 0.002 -0.016 -0.006 0.049 0.006 -0.049 -0.002 0.016 -0.385 -0.016 -0.002 0.049 0.006 -0.049 -0.006 0.016 0.002 Upper and lower wings at the 4 th omega 31.3978 0.0000 [eV] 1 2 3 4 5 6 7 8 9 -0.062 0.029 -0.026 -0.087 0.076 0.087 -0.076 -0.029 0.026 -1.086 0.026 0.029 -0.076 -0.087 0.076 0.087 -0.026 -0.029 1 2 3 4 5 6 7 8 9 -0.062 0.026 -0.029 -0.077 0.087 0.076 -0.087 -0.026 0.029 -1.086 -0.029 -0.026 0.087 0.077 -0.087 -0.076 0.029 0.026 Upper and lower wings at the 5 th omega 41.8637 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1.176 0.001 -0.035 -0.002 0.106 0.002 -0.106 -0.001 0.035 -1.319 0.035 0.001 -0.106 -0.002 0.106 0.002 -0.035 -0.001 1 2 3 4 5 6 7 8 9 1.176 0.035 -0.001 -0.106 0.002 0.106 -0.002 -0.035 0.001 -1.319 -0.001 -0.035 0.002 0.106 -0.002 -0.106 0.001 0.035 Upper and lower wings at the 6 th omega 52.3296 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1.428 -0.015 -0.026 0.045 0.078 -0.045 -0.078 0.015 0.026 -0.607 0.026 -0.015 -0.078 0.045 0.078 -0.045 -0.026 0.015 1 2 3 4 5 6 7 8 9 1.428 0.026 0.015 -0.078 -0.045 0.078 0.045 -0.026 -0.015 -0.607 0.015 -0.026 -0.045 0.078 0.045 -0.078 -0.015 0.026 Upper and lower wings at the 7 th omega 62.7955 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1.334 -0.019 -0.016 0.058 0.050 -0.058 -0.049 0.019 0.016 -0.321 0.016 -0.019 -0.050 0.058 0.049 -0.058 -0.016 0.019 1 2 3 4 5 6 7 8 9 1.334 0.017 0.020 -0.049 -0.058 0.049 0.058 -0.017 -0.020 -0.321 0.020 -0.017 -0.058 0.049 0.058 -0.049 -0.020 0.017 Upper and lower wings at the 8 th omega 73.2614 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1.262 -0.022 -0.005 0.066 0.016 -0.066 -0.016 0.022 0.005 -0.194 0.005 -0.022 -0.016 0.066 0.016 -0.066 -0.005 0.022 1 2 3 4 5 6 7 8 9 1.262 0.005 0.022 -0.016 -0.066 0.016 0.066 -0.005 -0.022 -0.194 0.022 -0.005 -0.066 0.016 0.066 -0.016 -0.022 0.005 Upper and lower wings at the 9 th omega 83.7273 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1.203 -0.014 0.004 0.043 -0.013 -0.043 0.013 0.014 -0.004 -0.113 -0.004 -0.014 0.013 0.043 -0.013 -0.043 0.004 0.014 1 2 3 4 5 6 7 8 9 1.203 -0.004 0.014 0.013 -0.043 -0.013 0.043 0.004 -0.014 -0.113 0.014 0.004 -0.043 -0.013 0.043 0.013 -0.014 -0.005 Upper and lower wings at the 10 th omega 94.1933 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1.151 -0.008 0.004 0.025 -0.012 -0.025 0.012 0.008 -0.004 -0.076 -0.004 -0.008 0.012 0.025 -0.012 -0.025 0.004 0.008 1 2 3 4 5 6 7 8 9 1.151 -0.004 0.008 0.012 -0.025 -0.012 0.025 0.004 -0.008 -0.076 0.008 0.004 -0.025 -0.012 0.025 0.012 -0.008 -0.004 Upper and lower wings at the 11 th omega 104.6592 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1.118 -0.006 0.003 0.017 -0.009 -0.017 0.009 0.006 -0.003 -0.056 -0.003 -0.006 0.009 0.017 -0.009 -0.017 0.003 0.006 1 2 3 4 5 6 7 8 9 1.118 -0.003 0.006 0.009 -0.017 -0.009 0.017 0.003 -0.006 -0.056 0.006 0.003 -0.017 -0.009 0.017 0.009 -0.006 -0.003 Upper and lower wings at the 12 th omega 115.1251 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1.095 -0.004 0.002 0.012 -0.007 -0.012 0.007 0.004 -0.002 -0.044 -0.002 -0.004 0.007 0.012 -0.007 -0.012 0.002 0.004 1 2 3 4 5 6 7 8 9 1.095 -0.002 0.004 0.007 -0.012 -0.007 0.012 0.002 -0.004 -0.044 0.004 0.002 -0.012 -0.007 0.012 0.007 -0.004 -0.002 Upper and lower wings at the 13 th omega 125.5910 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1.078 -0.003 0.002 0.010 -0.006 -0.010 0.006 0.003 -0.002 -0.035 -0.002 -0.003 0.006 0.010 -0.006 -0.010 0.002 0.003 1 2 3 4 5 6 7 8 9 1.078 -0.002 0.003 0.006 -0.010 -0.006 0.010 0.002 -0.003 -0.035 0.003 0.002 -0.010 -0.006 0.010 0.006 -0.003 -0.002 Upper and lower wings at the 14 th omega 136.0569 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1.066 -0.003 0.002 0.008 -0.005 -0.008 0.005 0.003 -0.002 -0.029 -0.002 -0.003 0.005 0.008 -0.005 -0.008 0.002 0.003 1 2 3 4 5 6 7 8 9 1.066 -0.002 0.003 0.005 -0.008 -0.005 0.008 0.002 -0.003 -0.029 0.003 0.002 -0.008 -0.005 0.008 0.005 -0.003 -0.002 Upper and lower wings at the 15 th omega 146.5228 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1.056 -0.002 0.001 0.006 -0.004 -0.007 0.004 0.002 -0.001 -0.025 -0.001 -0.002 0.004 0.006 -0.004 -0.007 0.001 0.002 1 2 3 4 5 6 7 8 9 1.056 -0.001 0.002 0.004 -0.007 -0.004 0.007 0.001 -0.002 -0.025 0.002 0.001 -0.007 -0.004 0.007 0.004 -0.002 -0.001 Upper and lower wings at the 16 th omega 156.9888 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1.048 -0.002 0.001 0.005 -0.004 -0.005 0.004 0.002 -0.001 -0.021 -0.001 -0.002 0.004 0.005 -0.004 -0.005 0.001 0.002 1 2 3 4 5 6 7 8 9 1.048 -0.001 0.002 0.004 -0.005 -0.004 0.005 0.001 -0.002 -0.021 0.002 0.001 -0.005 -0.004 0.005 0.004 -0.002 -0.001 Upper and lower wings at the 17 th omega 167.4547 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1.042 -0.002 0.001 0.005 -0.003 -0.005 0.003 0.002 -0.001 -0.018 -0.001 -0.002 0.003 0.005 -0.003 -0.005 0.001 0.002 1 2 3 4 5 6 7 8 9 1.042 -0.001 0.002 0.003 -0.005 -0.003 0.005 0.001 -0.002 -0.018 0.002 0.001 -0.005 -0.003 0.005 0.003 -0.002 -0.001 Upper and lower wings at the 18 th omega 177.9206 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1.037 -0.001 0.001 0.004 -0.003 -0.004 0.003 0.001 -0.001 -0.016 -0.001 -0.001 0.003 0.004 -0.003 -0.004 0.001 0.001 1 2 3 4 5 6 7 8 9 1.037 -0.001 0.001 0.003 -0.004 -0.003 0.004 0.001 -0.001 -0.016 0.001 0.001 -0.004 -0.003 0.004 0.003 -0.001 -0.001 Upper and lower wings at the 19 th omega 188.3865 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1.033 -0.001 0.001 0.004 -0.002 -0.004 0.002 0.001 -0.001 -0.014 -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 1.033 -0.001 0.001 0.002 -0.004 -0.002 0.004 0.001 -0.001 -0.014 0.001 0.001 -0.004 -0.002 0.004 0.002 -0.001 -0.001 Upper and lower wings at the 20 th omega 198.8524 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1.030 -0.001 0.001 0.003 -0.002 -0.003 0.002 0.001 -0.001 -0.012 -0.001 -0.001 0.002 0.003 -0.002 -0.003 0.001 0.001 1 2 3 4 5 6 7 8 9 1.030 -0.001 0.001 0.002 -0.003 -0.002 0.003 0.001 -0.001 -0.012 0.001 0.001 -0.003 -0.002 0.003 0.002 -0.001 -0.001 Upper and lower wings at the 21 th omega 209.3183 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1.027 -0.001 0.001 0.003 -0.002 -0.003 0.002 0.001 -0.001 -0.011 -0.001 -0.001 0.002 0.003 -0.002 -0.003 0.001 0.001 1 2 3 4 5 6 7 8 9 1.027 -0.001 0.001 0.002 -0.003 -0.002 0.003 0.001 -0.001 -0.011 0.001 0.001 -0.003 -0.002 0.003 0.002 -0.001 -0.001 Upper and lower wings at the 22 th omega 219.7843 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1.024 -0.001 0.001 0.003 -0.002 -0.003 0.002 0.001 -0.001 -0.010 -0.001 -0.001 0.002 0.003 -0.002 -0.003 0.001 0.001 1 2 3 4 5 6 7 8 9 1.024 -0.001 0.001 0.002 -0.003 -0.002 0.003 0.001 -0.001 -0.010 0.001 0.001 -0.003 -0.002 0.003 0.002 -0.001 -0.001 Upper and lower wings at the 23 th omega 230.2502 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1.022 -0.001 0.001 0.002 -0.002 -0.002 0.002 0.001 -0.001 -0.009 -0.001 -0.001 0.002 0.002 -0.002 -0.002 0.001 0.001 1 2 3 4 5 6 7 8 9 1.022 -0.001 0.001 0.002 -0.002 -0.002 0.002 0.001 -0.001 -0.009 0.001 0.001 -0.002 -0.002 0.002 0.002 -0.001 -0.001 Upper and lower wings at the 24 th omega 240.7161 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1.020 -0.001 0.000 0.002 -0.001 -0.002 0.001 0.001 -0.000 -0.008 -0.000 -0.001 0.001 0.002 -0.001 -0.002 0.000 0.001 1 2 3 4 5 6 7 8 9 1.020 -0.000 0.001 0.001 -0.002 -0.001 0.002 0.000 -0.001 -0.008 0.001 0.000 -0.002 -0.001 0.002 0.001 -0.001 -0.000 Upper and lower wings at the 25 th omega 251.1820 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1.018 -0.001 0.000 0.002 -0.001 -0.002 0.001 0.001 -0.000 -0.008 -0.000 -0.001 0.001 0.002 -0.001 -0.002 0.000 0.001 1 2 3 4 5 6 7 8 9 1.018 -0.000 0.001 0.001 -0.002 -0.001 0.002 0.000 -0.001 -0.008 0.001 0.000 -0.002 -0.001 0.002 0.001 -0.001 -0.000 Upper and lower wings at the 26 th omega 261.6479 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1.017 -0.001 0.000 0.002 -0.001 -0.002 0.001 0.001 -0.000 -0.007 -0.000 -0.001 0.001 0.002 -0.001 -0.002 0.000 0.001 1 2 3 4 5 6 7 8 9 1.017 -0.000 0.001 0.001 -0.002 -0.001 0.002 0.000 -0.001 -0.007 0.001 0.000 -0.002 -0.001 0.002 0.001 -0.001 -0.000 Upper and lower wings at the 27 th omega 272.1138 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1.016 -0.001 0.000 0.002 -0.001 -0.002 0.001 0.001 -0.000 -0.006 -0.000 -0.001 0.001 0.002 -0.001 -0.002 0.000 0.001 1 2 3 4 5 6 7 8 9 1.016 -0.000 0.001 0.001 -0.002 -0.001 0.002 0.000 -0.001 -0.006 0.001 0.000 -0.002 -0.001 0.002 0.001 -0.001 -0.000 Upper and lower wings at the 28 th omega 282.5798 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1.014 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000 -0.006 -0.000 -0.000 0.001 0.001 -0.001 -0.001 0.000 0.000 1 2 3 4 5 6 7 8 9 1.014 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000 -0.006 0.000 0.000 -0.001 -0.001 0.001 0.001 -0.000 -0.000 Upper and lower wings at the 29 th omega 293.0457 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1.013 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000 -0.006 -0.000 -0.000 0.001 0.001 -0.001 -0.001 0.000 0.000 1 2 3 4 5 6 7 8 9 1.013 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000 -0.006 0.000 0.000 -0.001 -0.001 0.001 0.001 -0.000 -0.000 Upper and lower wings at the 30 th omega 303.5116 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1.012 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000 -0.005 -0.000 -0.000 0.001 0.001 -0.001 -0.001 0.000 0.000 1 2 3 4 5 6 7 8 9 1.012 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000 -0.005 0.000 0.000 -0.001 -0.001 0.001 0.001 -0.000 -0.000 Upper and lower wings at the 31 th omega 313.9775 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1.012 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000 -0.005 -0.000 -0.000 0.001 0.001 -0.001 -0.001 0.000 0.000 1 2 3 4 5 6 7 8 9 1.012 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000 -0.005 0.000 0.000 -0.001 -0.001 0.001 0.001 -0.000 -0.000 Upper and lower wings at the 32 th omega 324.4434 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1.011 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000 -0.004 -0.000 -0.000 0.001 0.001 -0.001 -0.001 0.000 0.000 1 2 3 4 5 6 7 8 9 1.011 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000 -0.004 0.000 0.000 -0.001 -0.001 0.001 0.001 -0.000 -0.000 Upper and lower wings at the 33 th omega 334.9093 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1.010 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000 -0.004 -0.000 -0.000 0.001 0.001 -0.001 -0.001 0.000 0.000 1 2 3 4 5 6 7 8 9 1.010 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000 -0.004 0.000 0.000 -0.001 -0.001 0.001 0.001 -0.000 -0.000 Upper and lower wings at the 34 th omega 345.3753 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1.010 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000 -0.004 -0.000 -0.000 0.001 0.001 -0.001 -0.001 0.000 0.000 1 2 3 4 5 6 7 8 9 1.010 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000 -0.004 0.000 0.000 -0.001 -0.001 0.001 0.001 -0.000 -0.000 Upper and lower wings at the 35 th omega 355.8412 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1.009 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000 -0.004 -0.000 -0.000 0.001 0.001 -0.001 -0.001 0.000 0.000 1 2 3 4 5 6 7 8 9 1.009 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000 -0.004 0.000 0.000 -0.001 -0.001 0.001 0.001 -0.000 -0.000 Upper and lower wings at the 36 th omega 366.3071 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1.009 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000 -0.003 -0.000 -0.000 0.001 0.001 -0.001 -0.001 0.000 0.000 1 2 3 4 5 6 7 8 9 1.009 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000 -0.003 0.000 0.000 -0.001 -0.001 0.001 0.001 -0.000 -0.000 Upper and lower wings at the 37 th omega 376.7730 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1.008 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000 -0.003 -0.000 -0.000 0.001 0.001 -0.001 -0.001 0.000 0.000 1 2 3 4 5 6 7 8 9 1.008 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000 -0.003 0.000 0.000 -0.001 -0.001 0.001 0.001 -0.000 -0.000 Upper and lower wings at the 38 th omega 387.2389 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1.008 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000 -0.003 -0.000 -0.000 0.001 0.001 -0.001 -0.001 0.000 0.000 1 2 3 4 5 6 7 8 9 1.008 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000 -0.003 0.000 0.000 -0.001 -0.001 0.001 0.001 -0.000 -0.000 Upper and lower wings at the 39 th omega 397.7048 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1.007 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000 -0.003 -0.000 -0.000 0.001 0.001 -0.001 -0.001 0.000 0.000 1 2 3 4 5 6 7 8 9 1.007 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000 -0.003 0.000 0.000 -0.001 -0.001 0.001 0.001 -0.000 -0.000 Upper and lower wings at the 40 th omega 408.1708 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1.007 -0.000 0.000 0.001 -0.000 -0.001 0.000 0.000 -0.000 -0.003 -0.000 -0.000 0.000 0.001 -0.000 -0.001 0.000 0.000 1 2 3 4 5 6 7 8 9 1.007 -0.000 0.000 0.000 -0.001 -0.000 0.001 0.000 -0.000 -0.003 0.000 0.000 -0.001 -0.000 0.001 0.000 -0.000 -0.000 -------------------------------------------------------------------------------- q-point number 2 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 -7.799 -1.288 -0.950 -0.949 -1.288 -0.949 -1.288 -1.288 -0.949 0.000 -1.288 0.949 -0.949 1.287 -0.949 1.288 -1.287 0.949 2 -1.288 -6.198 -0.002 -0.856 -0.005 -0.859 -0.005 -0.700 0.000 1.288 0.000 -1.234 -0.003 -0.193 0.002 -0.196 0.006 -0.254 chi0(G,G') at the 2 th omega 10.4659 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 -7.710 -0.482 -1.692 -0.435 -1.890 -0.435 -1.891 -0.482 -1.691 -4.524 -1.891 0.435 -1.692 0.482 -1.692 0.482 -1.889 0.435 2 -1.890 -6.128 0.660 -0.942 0.080 -0.945 0.080 -0.506 0.086 0.483 -2.311 -1.149 -0.425 -0.297 -0.421 -0.300 -0.419 -0.181 chi0(G,G') at the 3 th omega 20.9318 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 -2.165 0.562 -1.636 1.485 -1.596 1.485 -1.597 0.563 -1.635 -8.130 -1.597 -1.485 -1.635 -0.563 -1.635 -0.563 -1.595 -1.485 2 -1.597 -4.450 1.414 -0.490 0.346 -0.493 0.346 -0.218 0.175 -0.562 -4.192 -0.334 -1.022 -0.090 -1.017 -0.093 -0.470 -0.253 chi0(G,G') at the 4 th omega 31.3978 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 1.263 0.767 0.361 1.458 -0.721 1.458 -0.722 0.768 0.362 -4.253 -0.722 -1.458 0.361 -0.768 0.362 -0.768 -0.721 -1.458 2 -0.722 -2.542 0.926 0.305 0.257 0.301 0.258 0.116 0.429 -0.767 -4.371 0.667 -1.056 0.121 -1.051 0.117 -0.351 0.119 chi0(G,G') at the 5 th omega 41.8637 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 1.362 0.628 0.851 0.303 -0.546 0.303 -0.547 0.628 0.852 -3.228 -0.547 -0.303 0.852 -0.628 0.852 -0.628 -0.545 -0.303 2 -0.546 -1.775 -0.077 0.510 0.035 0.504 0.036 -0.058 0.047 -0.627 -4.134 0.472 -0.237 0.163 -0.231 0.159 -0.198 0.159 chi0(G,G') at the 6 th omega 52.3296 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 1.750 0.683 0.424 -0.086 -0.289 -0.086 -0.290 0.684 0.426 -1.871 -0.290 0.085 0.425 -0.684 0.425 -0.684 -0.288 0.086 2 -0.290 -0.852 -0.013 0.362 0.034 0.354 0.034 0.094 -0.033 -0.683 -4.307 -0.000 -0.094 -0.005 -0.087 -0.009 -0.169 0.038 chi0(G,G') at the 7 th omega 62.7955 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 1.511 0.608 0.160 -0.170 -0.072 -0.170 -0.074 0.608 0.162 -0.980 -0.074 0.169 0.161 -0.610 0.161 -0.610 -0.071 0.171 2 -0.074 0.321 0.129 0.249 -0.019 0.235 -0.019 0.111 -0.003 -0.608 -4.424 0.077 0.063 0.040 0.072 0.036 -0.223 0.023 chi0(G,G') at the 8 th omega 73.2614 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 1.167 0.492 0.022 -0.140 0.039 -0.140 0.036 0.490 0.020 -0.552 0.035 0.139 0.022 -0.493 0.022 -0.494 0.040 0.141 2 0.034 1.426 0.087 0.148 0.025 0.109 0.016 0.166 0.016 -0.491 -4.099 0.145 0.125 0.035 0.123 0.028 -0.142 0.065 chi0(G,G') at the 9 th omega 83.7273 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 0.887 0.317 -0.024 -0.054 0.162 -0.055 0.164 0.315 -0.022 -0.274 0.159 0.054 -0.024 -0.313 -0.024 -0.318 0.161 0.054 2 0.157 2.793 0.033 -0.012 -0.074 -0.003 -0.052 0.178 -0.024 -0.317 -2.308 0.097 0.052 -0.014 0.024 -0.051 0.029 0.009 chi0(G,G') at the 10 th omega 94.1933 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 0.658 0.201 -0.017 -0.019 0.124 -0.019 0.125 0.196 -0.018 -0.157 0.125 0.018 -0.018 -0.197 -0.018 -0.199 0.123 0.020 2 0.124 2.310 0.014 0.013 0.011 0.015 0.034 0.009 0.004 -0.201 -0.807 0.061 0.004 -0.020 -0.001 0.001 0.042 0.006 chi0(G,G') at the 11 th omega 104.6592 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 0.505 0.145 -0.011 -0.007 0.095 -0.007 0.096 0.143 -0.012 -0.110 0.096 0.007 -0.012 -0.144 -0.012 -0.144 0.094 0.007 2 0.096 1.559 0.015 0.018 0.009 0.019 0.012 0.018 0.003 -0.145 -0.331 0.050 -0.002 -0.002 -0.006 0.009 -0.007 0.007 chi0(G,G') at the 12 th omega 115.1251 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 0.404 0.112 -0.008 -0.002 0.076 -0.002 0.077 0.111 -0.008 -0.084 0.077 0.002 -0.008 -0.111 -0.008 -0.111 0.075 0.002 2 0.077 1.145 0.012 0.018 0.007 0.019 0.008 0.022 0.002 -0.112 -0.198 0.041 -0.003 0.001 -0.007 0.007 -0.010 0.007 chi0(G,G') at the 13 th omega 125.5910 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 0.331 0.090 -0.006 0.000 0.062 0.000 0.063 0.089 -0.006 -0.067 0.063 -0.000 -0.006 -0.089 -0.006 -0.090 0.062 -0.000 2 0.063 0.892 0.009 0.016 0.005 0.018 0.006 0.021 0.002 -0.090 -0.138 0.034 -0.003 0.002 -0.006 0.006 -0.009 0.006 chi0(G,G') at the 14 th omega 136.0569 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 0.278 0.074 -0.004 0.001 0.052 0.001 0.052 0.074 -0.005 -0.055 0.052 -0.002 -0.004 -0.074 -0.004 -0.074 0.052 -0.001 2 0.052 0.721 0.008 0.015 0.004 0.016 0.004 0.019 0.002 -0.074 -0.103 0.029 -0.003 0.002 -0.005 0.005 -0.007 0.005 chi0(G,G') at the 15 th omega 146.5228 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 0.236 0.063 -0.003 0.002 0.044 0.002 0.044 0.062 -0.004 -0.046 0.044 -0.002 -0.003 -0.062 -0.003 -0.062 0.044 -0.002 2 0.044 0.598 0.007 0.013 0.003 0.014 0.004 0.017 0.001 -0.063 -0.081 0.025 -0.003 0.002 -0.005 0.005 -0.006 0.005 No. of calculated frequencies > 15, stop printing Average fulfillment of the sum rule on Im[epsilon] for q-point 2 : 82.93 [%] -------------------------------------------------------------------------------- q-point number 3 q = ( 0.500000, 0.250000, 0.250000) [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 -5.725 -0.954 -0.086 -1.077 -1.077 -0.086 -0.954 -1.077 -1.077 0.000 -0.954 0.086 -1.077 1.078 -0.086 0.954 -1.077 1.077 2 -0.954 -6.689 0.000 -1.034 0.001 -0.948 0.000 -1.037 -0.001 0.954 0.000 -1.906 -0.003 -0.444 -0.000 -0.478 0.003 -0.443 chi0(G,G') at the 2 th omega 10.4659 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 -5.329 -0.382 -0.343 -0.233 -1.717 0.109 -1.464 -0.233 -1.717 -3.879 -1.464 -0.109 -1.717 0.234 -0.343 0.382 -1.717 0.233 2 -1.464 -6.574 1.182 -0.837 0.242 -1.038 0.301 -0.840 0.240 0.382 -2.585 -1.826 -0.612 -0.356 -0.642 -0.418 -0.606 -0.355 chi0(G,G') at the 3 th omega 20.9318 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 -0.089 0.430 0.276 1.080 -0.997 0.620 -1.091 1.080 -0.997 -5.307 -1.091 -0.620 -0.997 -1.080 0.276 -0.430 -0.997 -1.081 2 -1.091 -4.708 2.428 -0.259 0.427 -0.167 0.484 -0.262 0.424 -0.430 -4.549 -0.489 -0.808 -0.183 -1.055 -0.093 -0.803 -0.183 chi0(G,G') at the 4 th omega 31.3978 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 1.400 0.582 0.564 0.820 -0.062 0.151 -0.638 0.821 -0.062 -2.596 -0.638 -0.151 -0.062 -0.820 0.564 -0.582 -0.062 -0.821 2 -0.638 -2.794 1.132 0.122 0.343 0.386 0.323 0.118 0.339 -0.582 -4.693 1.516 -0.651 0.193 -0.897 0.256 -0.645 0.193 chi0(G,G') at the 5 th omega 41.8637 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 1.298 0.535 0.413 0.395 0.143 -0.191 -0.334 0.395 0.143 -1.269 -0.334 0.191 0.143 -0.394 0.413 -0.535 0.143 -0.396 2 -0.334 -1.629 -0.239 0.282 0.099 0.505 0.078 0.278 0.095 -0.535 -4.474 0.659 -0.428 0.153 -0.150 0.073 -0.421 0.153 chi0(G,G') at the 6 th omega 52.3296 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 0.932 0.474 0.268 0.211 0.093 -0.304 -0.220 0.211 0.093 -0.672 -0.220 0.304 0.093 -0.210 0.268 -0.474 0.093 -0.212 2 -0.220 -0.932 0.024 0.244 0.008 0.421 0.054 0.239 0.000 -0.474 -4.312 0.172 -0.266 0.119 0.044 0.092 -0.257 0.118 chi0(G,G') at the 7 th omega 62.7955 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 0.718 0.449 0.050 0.125 0.072 -0.299 -0.050 0.126 0.072 -0.388 -0.050 0.299 0.072 -0.124 0.050 -0.449 0.072 -0.127 2 -0.050 0.373 0.017 0.290 -0.046 0.189 -0.061 0.281 -0.061 -0.449 -4.515 0.110 -0.096 0.078 0.130 0.078 -0.085 0.071 chi0(G,G') at the 8 th omega 73.2614 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 0.540 0.351 -0.033 0.095 0.048 -0.197 0.028 0.097 0.052 -0.225 0.028 0.197 0.048 -0.094 -0.033 -0.351 0.052 -0.097 2 0.028 1.644 0.032 0.259 -0.044 0.033 0.082 0.243 -0.026 -0.351 -4.283 0.088 -0.011 0.027 0.149 -0.010 -0.002 -0.019 chi0(G,G') at the 9 th omega 83.7273 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 0.413 0.246 -0.058 0.070 0.032 -0.124 0.103 0.067 0.038 -0.132 0.103 0.124 0.035 -0.069 -0.058 -0.246 0.035 -0.068 2 0.103 3.019 0.001 0.116 -0.042 -0.040 0.030 0.061 -0.021 -0.246 -2.423 0.084 0.124 0.015 0.051 -0.004 0.115 0.060 chi0(G,G') at the 10 th omega 94.1933 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 0.314 0.153 -0.050 0.055 0.029 -0.076 0.094 0.054 0.030 -0.083 0.094 0.076 0.030 -0.055 -0.050 -0.153 0.029 -0.053 2 0.093 2.348 0.014 0.016 0.004 -0.007 0.009 0.015 -0.011 -0.153 -0.730 0.053 0.031 0.000 0.000 0.032 0.002 0.003 chi0(G,G') at the 11 th omega 104.6592 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 0.245 0.109 -0.039 0.043 0.024 -0.053 0.072 0.043 0.024 -0.061 0.072 0.053 0.024 -0.044 -0.039 -0.109 0.024 -0.042 2 0.072 1.586 0.014 0.024 0.003 0.003 0.005 0.027 -0.000 -0.109 -0.328 0.045 0.002 0.007 -0.003 0.020 -0.010 0.005 chi0(G,G') at the 12 th omega 115.1251 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 0.198 0.084 -0.031 0.035 0.020 -0.040 0.057 0.035 0.020 -0.048 0.057 0.040 0.020 -0.036 -0.031 -0.084 0.020 -0.035 2 0.057 1.173 0.012 0.025 0.003 0.006 0.004 0.027 0.002 -0.084 -0.202 0.038 -0.002 0.007 -0.004 0.016 -0.009 0.006 chi0(G,G') at the 13 th omega 125.5910 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 0.164 0.067 -0.025 0.029 0.017 -0.031 0.047 0.029 0.017 -0.039 0.047 0.031 0.017 -0.030 -0.025 -0.067 0.017 -0.029 2 0.047 0.917 0.011 0.023 0.002 0.007 0.003 0.025 0.002 -0.067 -0.142 0.033 -0.003 0.007 -0.004 0.013 -0.008 0.006 chi0(G,G') at the 14 th omega 136.0569 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 0.138 0.056 -0.021 0.025 0.014 -0.025 0.039 0.025 0.014 -0.032 0.039 0.025 0.014 -0.025 -0.021 -0.056 0.014 -0.025 2 0.039 0.743 0.009 0.020 0.002 0.007 0.002 0.022 0.002 -0.056 -0.107 0.028 -0.003 0.006 -0.004 0.011 -0.007 0.005 chi0(G,G') at the 15 th omega 146.5228 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 0.118 0.047 -0.017 0.021 0.012 -0.021 0.033 0.021 0.012 -0.027 0.033 0.021 0.012 -0.022 -0.017 -0.047 0.012 -0.021 2 0.033 0.617 0.008 0.018 0.002 0.007 0.002 0.019 0.002 -0.047 -0.084 0.025 -0.003 0.005 -0.003 0.009 -0.006 0.005 No. of calculated frequencies > 15, stop printing Average fulfillment of the sum rule on Im[epsilon] for q-point 3 : 83.58 [%] -------------------------------------------------------------------------------- q-point number 4 q = ( 0.000000, 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 -6.138 -1.178 -1.012 -1.179 -1.013 -1.178 -1.013 -0.900 0.876 0.000 -1.179 1.012 -1.179 1.012 -1.179 1.012 -0.901 -0.876 2 -1.178 -8.647 -0.005 -1.319 -0.010 -1.321 -0.002 -0.714 0.000 1.179 0.000 -1.441 -0.004 -0.296 0.000 -0.297 0.006 -0.597 chi0(G,G') at the 2 th omega 10.4659 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 -6.333 -0.375 -1.399 -0.376 -1.400 -0.376 -1.399 -0.525 1.331 -3.156 -2.009 0.573 -2.009 0.573 -2.008 0.573 -1.329 -0.130 2 -2.007 -8.403 0.841 -1.485 0.182 -1.487 0.190 -0.688 0.552 0.376 -3.567 -1.271 -0.741 -0.247 -0.737 -0.248 -0.401 -0.529 chi0(G,G') at the 3 th omega 20.9318 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 -1.919 1.648 -1.781 1.647 -1.782 1.647 -1.782 0.229 0.403 -7.280 -1.371 -0.551 -1.371 -0.551 -1.371 -0.550 -1.337 0.583 2 -1.370 -5.537 1.517 -0.579 0.181 -0.581 0.189 -0.352 0.463 -1.647 -6.758 -0.476 -1.665 -0.123 -1.660 -0.123 -0.604 0.290 chi0(G,G') at the 4 th omega 31.3978 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 1.593 1.180 -0.634 1.179 -0.635 1.179 -0.635 0.397 0.166 -4.120 0.278 -0.991 0.278 -0.991 0.278 -0.991 -0.965 0.200 2 0.279 -2.225 1.245 0.739 0.340 0.736 0.349 0.043 0.141 -1.178 -6.847 0.628 -1.604 -0.007 -1.599 -0.008 -0.653 0.342 chi0(G,G') at the 5 th omega 41.8637 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 1.614 0.382 -0.232 0.381 -0.233 0.381 -0.233 0.679 0.492 -2.105 0.470 -0.598 0.470 -0.598 0.470 -0.597 -0.581 0.269 2 0.471 -0.703 0.038 0.995 0.083 0.991 0.094 0.346 -0.082 -0.380 -5.570 0.620 -0.192 0.156 -0.186 0.157 -0.369 0.230 chi0(G,G') at the 6 th omega 52.3296 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 1.345 0.097 -0.104 0.095 -0.105 0.096 -0.105 0.604 0.236 -1.182 0.294 -0.527 0.294 -0.527 0.294 -0.527 -0.380 0.426 2 0.296 0.648 -0.019 0.506 0.012 0.501 0.026 0.270 -0.112 -0.094 -5.340 0.072 0.149 0.054 0.157 0.056 -0.106 0.068 chi0(G,G') at the 7 th omega 62.7955 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 1.129 -0.043 -0.002 -0.045 -0.004 -0.045 -0.004 0.570 0.013 -0.666 0.138 -0.445 0.137 -0.445 0.138 -0.445 -0.113 0.387 2 0.140 1.858 0.146 0.224 -0.080 0.212 -0.059 0.168 -0.071 0.048 -4.454 0.067 0.217 0.144 0.228 0.151 0.032 -0.026 chi0(G,G') at the 8 th omega 73.2614 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 0.853 -0.019 0.108 -0.023 0.104 -0.022 0.104 0.498 -0.069 -0.346 0.042 -0.299 0.039 -0.301 0.040 -0.302 0.031 0.239 2 0.038 2.820 0.134 0.088 -0.099 0.050 -0.087 0.219 -0.037 0.026 -2.938 0.178 0.210 -0.003 0.197 0.038 0.064 -0.034 chi0(G,G') at the 9 th omega 83.7273 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 0.642 0.003 0.096 0.008 0.094 0.006 0.095 0.339 -0.070 -0.195 0.010 -0.203 0.007 -0.210 0.007 -0.207 0.140 0.162 2 0.003 2.711 0.010 -0.024 0.012 -0.020 0.009 0.016 -0.003 -0.005 -1.120 0.081 0.060 -0.046 0.049 -0.032 0.072 -0.018 chi0(G,G') at the 10 th omega 94.1933 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 0.485 0.018 0.086 0.018 0.089 0.018 0.088 0.199 -0.064 -0.118 0.006 -0.142 0.005 -0.144 0.005 -0.143 0.129 0.109 2 0.003 1.841 0.025 -0.002 0.026 -0.002 0.014 -0.009 0.001 -0.019 -0.446 0.069 0.011 -0.005 0.005 0.007 0.012 -0.009 chi0(G,G') at the 11 th omega 104.6592 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 0.375 0.019 0.068 0.019 0.070 0.019 0.069 0.143 -0.050 -0.084 0.007 -0.104 0.006 -0.104 0.006 -0.104 0.097 0.078 2 0.005 1.328 0.020 0.009 0.015 0.009 0.006 0.008 0.001 -0.020 -0.257 0.057 -0.001 0.003 -0.005 0.007 -0.007 -0.006 chi0(G,G') at the 12 th omega 115.1251 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 0.301 0.017 0.054 0.018 0.056 0.018 0.055 0.109 -0.040 -0.065 0.006 -0.081 0.006 -0.081 0.006 -0.081 0.077 0.060 2 0.005 1.021 0.016 0.012 0.010 0.013 0.004 0.012 0.001 -0.018 -0.176 0.047 -0.003 0.004 -0.006 0.007 -0.008 -0.004 chi0(G,G') at the 13 th omega 125.5910 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 0.248 0.016 0.045 0.016 0.046 0.016 0.045 0.087 -0.033 -0.052 0.006 -0.066 0.005 -0.066 0.005 -0.066 0.063 0.048 2 0.005 0.817 0.013 0.013 0.008 0.013 0.003 0.013 0.001 -0.016 -0.132 0.040 -0.004 0.004 -0.006 0.006 -0.007 -0.002 chi0(G,G') at the 14 th omega 136.0569 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 0.209 0.014 0.038 0.014 0.038 0.014 0.038 0.072 -0.027 -0.043 0.005 -0.054 0.005 -0.055 0.005 -0.055 0.052 0.040 2 0.005 0.672 0.011 0.012 0.006 0.013 0.003 0.012 0.001 -0.014 -0.103 0.034 -0.004 0.004 -0.006 0.005 -0.006 -0.002 chi0(G,G') at the 15 th omega 146.5228 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 0.178 0.012 0.032 0.013 0.033 0.013 0.032 0.060 -0.023 -0.036 0.005 -0.046 0.005 -0.046 0.004 -0.046 0.044 0.034 2 0.004 0.564 0.009 0.012 0.005 0.012 0.002 0.011 0.001 -0.013 -0.084 0.029 -0.004 0.004 -0.005 0.004 -0.006 -0.001 No. of calculated frequencies > 15, stop printing Average fulfillment of the sum rule on Im[epsilon] for q-point 4 : 83.00 [%] -------------------------------------------------------------------------------- q-point number 5 q = ( 0.500000,-0.250000, 0.250000) [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 -8.162 -1.090 -0.896 -1.432 -1.334 -1.332 -1.431 -0.896 -1.089 0.000 -1.087 0.896 -1.431 1.334 -1.334 1.432 -0.896 1.087 2 -1.090 -5.307 0.001 -0.499 -0.000 -0.456 0.003 -0.654 -0.001 1.087 0.000 -1.322 -0.004 -0.211 -0.002 -0.192 0.001 -0.300 chi0(G,G') at the 2 th omega 10.4659 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 -7.820 -0.552 -1.602 -0.517 -2.004 -0.619 -2.110 -0.136 -1.565 -4.324 -1.564 0.136 -2.111 0.621 -2.004 0.517 -1.602 0.550 2 -1.566 -5.172 0.915 -0.417 0.074 -0.548 0.082 -0.612 0.194 0.550 -2.043 -1.144 -0.266 -0.213 -0.133 -0.260 -0.397 -0.290 chi0(G,G') at the 3 th omega 20.9318 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 -3.467 0.216 -0.891 0.631 -2.167 0.901 -1.826 1.549 -1.493 -7.608 -1.492 -1.549 -1.827 -0.899 -2.167 -0.631 -0.891 -0.219 2 -1.494 -3.681 1.445 -0.232 0.298 -0.475 0.341 -0.328 0.346 -0.219 -3.487 -0.035 -0.400 -0.151 -0.513 -0.104 -0.639 -0.119 chi0(G,G') at the 4 th omega 31.3978 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 0.582 0.456 0.677 1.071 -0.602 1.732 -0.802 1.241 -0.973 -5.656 -0.972 -1.242 -0.803 -1.730 -0.602 -1.071 0.677 -0.459 2 -0.974 -2.310 0.546 0.038 0.293 0.013 0.256 0.387 0.230 -0.459 -3.483 0.780 -0.323 0.210 -0.685 0.132 -0.676 0.285 chi0(G,G') at the 5 th omega 41.8637 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 1.334 0.594 0.826 0.755 0.185 0.862 -0.468 0.023 -0.802 -3.926 -0.801 -0.023 -0.469 -0.859 0.185 -0.755 0.826 -0.598 2 -0.803 -1.661 -0.117 0.029 0.034 0.192 0.047 0.368 0.038 -0.598 -3.424 0.376 -0.153 0.264 -0.326 0.161 -0.073 0.028 chi0(G,G') at the 6 th omega 52.3296 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 1.809 0.760 0.470 0.759 0.293 0.494 -0.215 -0.268 -0.542 -2.643 -0.539 0.268 -0.216 -0.490 0.293 -0.759 0.469 -0.766 2 -0.543 -1.089 0.032 0.037 -0.136 0.135 -0.073 0.267 -0.023 -0.766 -3.577 0.023 -0.295 0.048 -0.210 0.058 0.038 0.094 chi0(G,G') at the 7 th omega 62.7955 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 1.946 0.754 0.061 0.618 0.225 0.262 0.037 -0.283 -0.163 -1.424 -0.163 0.282 0.035 -0.253 0.227 -0.619 0.060 -0.766 2 -0.165 0.003 0.059 0.113 -0.064 0.255 0.020 0.145 -0.071 -0.767 -3.888 0.066 -0.217 -0.032 -0.178 0.013 0.065 -0.027 chi0(G,G') at the 8 th omega 73.2614 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 1.515 0.629 0.000 0.440 0.128 0.099 0.094 -0.184 0.035 -0.757 0.021 0.186 0.090 -0.101 0.142 -0.435 -0.000 -0.633 2 0.034 1.203 0.070 0.195 0.034 0.228 -0.021 0.008 0.023 -0.636 -3.644 0.085 -0.145 -0.024 -0.009 -0.002 0.121 -0.023 chi0(G,G') at the 9 th omega 83.7273 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 1.152 0.421 -0.048 0.292 0.059 0.099 0.154 -0.098 0.183 -0.360 0.172 0.097 0.156 -0.107 0.062 -0.287 -0.047 -0.417 2 0.184 2.383 0.015 0.196 -0.015 0.108 0.035 -0.015 0.020 -0.418 -2.292 0.077 0.067 0.001 0.125 0.036 0.013 0.026 chi0(G,G') at the 10 th omega 94.1933 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 0.841 0.253 -0.039 0.191 0.052 0.086 0.116 -0.052 0.161 -0.195 0.160 0.052 0.118 -0.090 0.053 -0.190 -0.040 -0.248 2 0.161 2.123 0.004 0.014 0.007 0.018 -0.007 0.001 -0.017 -0.249 -0.823 0.045 0.083 -0.001 0.027 0.016 -0.003 0.039 chi0(G,G') at the 11 th omega 104.6592 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 0.641 0.177 -0.029 0.142 0.044 0.070 0.092 -0.032 0.120 -0.133 0.119 0.032 0.093 -0.072 0.044 -0.141 -0.030 -0.175 2 0.121 1.431 0.009 0.012 0.002 0.023 -0.003 0.006 -0.006 -0.176 -0.314 0.034 0.011 0.004 0.002 0.010 -0.004 0.005 chi0(G,G') at the 12 th omega 115.1251 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 0.509 0.135 -0.023 0.111 0.036 0.058 0.074 -0.022 0.095 -0.100 0.094 0.022 0.075 -0.059 0.036 -0.111 -0.023 -0.134 2 0.095 1.041 0.008 0.017 0.001 0.023 -0.002 0.007 -0.001 -0.135 -0.182 0.028 0.002 0.003 -0.002 0.008 -0.004 0.004 chi0(G,G') at the 13 th omega 125.5910 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 0.416 0.108 -0.018 0.090 0.031 0.049 0.061 -0.016 0.077 -0.079 0.077 0.016 0.061 -0.050 0.031 -0.090 -0.018 -0.107 2 0.078 0.806 0.007 0.017 0.001 0.021 -0.001 0.007 -0.000 -0.107 -0.125 0.024 -0.000 0.002 -0.002 0.006 -0.003 0.004 chi0(G,G') at the 14 th omega 136.0569 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 0.348 0.089 -0.014 0.074 0.026 0.041 0.051 -0.012 0.064 -0.064 0.064 0.012 0.051 -0.042 0.026 -0.074 -0.015 -0.088 2 0.065 0.649 0.006 0.015 0.001 0.019 -0.001 0.006 0.000 -0.088 -0.092 0.020 -0.001 0.002 -0.002 0.005 -0.003 0.003 chi0(G,G') at the 15 th omega 146.5228 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 0.295 0.074 -0.012 0.063 0.023 0.036 0.043 -0.010 0.054 -0.054 0.054 0.010 0.044 -0.036 0.023 -0.063 -0.012 -0.074 2 0.055 0.537 0.005 0.014 0.001 0.016 -0.000 0.006 0.000 -0.074 -0.072 0.018 -0.001 0.002 -0.002 0.004 -0.003 0.003 No. of calculated frequencies > 15, stop printing Average fulfillment of the sum rule on Im[epsilon] for q-point 5 : 82.94 [%] -------------------------------------------------------------------------------- q-point number 6 q = ( 0.000000,-0.250000,-0.250000) [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 -3.997 -0.891 -0.224 -0.224 -0.891 -0.891 -0.224 -0.224 -0.891 0.000 -0.891 0.224 -0.225 0.891 -0.891 0.224 -0.224 0.891 2 -0.891 -7.621 -0.001 -1.280 -0.004 -1.323 0.000 -1.285 -0.002 0.891 0.000 -2.008 0.002 -0.589 -0.002 -0.685 0.002 -0.585 chi0(G,G') at the 2 th omega 10.4659 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 -3.460 -0.057 -0.505 0.031 -1.458 -0.057 -0.505 0.031 -1.458 -3.444 -1.458 -0.031 -0.505 0.057 -1.458 -0.031 -0.505 0.057 2 -1.458 -7.428 1.160 -1.210 0.311 -0.981 0.448 -1.215 0.312 0.057 -3.047 -1.903 -0.797 -0.479 -0.942 -0.462 -0.797 -0.475 chi0(G,G') at the 3 th omega 20.9318 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 1.007 0.622 0.134 0.600 -0.559 0.622 0.134 0.600 -0.559 -2.790 -0.558 -0.600 0.134 -0.622 -0.559 -0.600 0.134 -0.622 2 -0.559 -5.382 2.477 -0.256 0.548 -0.159 0.468 -0.261 0.549 -0.622 -5.174 -0.891 -1.233 -0.110 -0.839 -0.213 -1.233 -0.106 chi0(G,G') at the 4 th omega 31.3978 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 0.781 0.426 0.327 0.164 -0.278 0.426 0.327 0.164 -0.278 -1.153 -0.277 -0.164 0.327 -0.426 -0.278 -0.164 0.327 -0.426 2 -0.278 -2.827 1.613 0.313 0.377 0.133 0.515 0.307 0.379 -0.427 -5.715 1.594 -0.973 0.158 -0.696 0.120 -0.973 0.162 chi0(G,G') at the 5 th omega 41.8637 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 0.690 0.326 0.215 -0.049 -0.088 0.326 0.215 -0.049 -0.088 -0.559 -0.088 0.049 0.215 -0.326 -0.088 0.049 0.215 -0.327 2 -0.088 -1.334 -0.270 0.606 0.043 0.189 0.158 0.599 0.045 -0.327 -5.145 0.832 -0.404 0.123 -0.351 0.311 -0.404 0.128 chi0(G,G') at the 6 th omega 52.3296 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 0.463 0.245 0.144 -0.121 -0.080 0.245 0.144 -0.122 -0.080 -0.284 -0.079 0.122 0.144 -0.245 -0.080 0.122 0.144 -0.246 2 -0.080 -0.587 0.040 0.453 0.128 0.316 -0.065 0.444 0.129 -0.246 -4.880 0.152 -0.040 0.196 -0.331 0.314 -0.040 0.203 chi0(G,G') at the 7 th omega 62.7955 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 0.339 0.232 0.071 -0.142 -0.019 0.232 0.071 -0.143 -0.018 -0.182 -0.018 0.143 0.070 -0.232 -0.018 0.143 0.070 -0.232 2 -0.018 0.793 0.006 0.275 -0.107 0.290 -0.163 0.261 -0.108 -0.233 -4.882 0.140 0.150 0.049 -0.081 0.122 0.146 0.059 chi0(G,G') at the 8 th omega 73.2614 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 0.261 0.192 -0.005 -0.119 0.017 0.193 -0.005 -0.118 0.018 -0.112 0.018 0.119 -0.004 -0.194 0.017 0.119 -0.005 -0.194 2 0.019 2.256 0.054 0.090 -0.028 0.267 -0.056 0.082 -0.043 -0.195 -4.371 0.154 0.220 0.051 -0.048 0.026 0.192 0.059 chi0(G,G') at the 9 th omega 83.7273 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 0.200 0.128 -0.031 -0.066 0.055 0.129 -0.031 -0.066 0.058 -0.068 0.055 0.067 -0.032 -0.129 0.056 0.067 -0.030 -0.129 2 0.057 3.255 0.006 -0.028 -0.027 0.092 -0.019 -0.026 -0.013 -0.128 -2.005 0.090 0.039 -0.028 0.147 -0.033 0.026 -0.004 chi0(G,G') at the 10 th omega 94.1933 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 0.153 0.083 -0.026 -0.038 0.049 0.083 -0.026 -0.039 0.048 -0.046 0.048 0.038 -0.026 -0.083 0.048 0.038 -0.026 -0.082 2 0.049 2.285 0.020 0.002 0.015 0.014 -0.000 0.012 0.000 -0.082 -0.627 0.067 -0.001 0.005 0.023 -0.006 -0.007 0.002 chi0(G,G') at the 11 th omega 104.6592 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 0.120 0.060 -0.020 -0.025 0.038 0.061 -0.020 -0.026 0.038 -0.034 0.037 0.026 -0.020 -0.061 0.038 0.026 -0.020 -0.060 2 0.038 1.581 0.018 0.012 0.010 0.025 0.002 0.018 0.004 -0.060 -0.315 0.057 -0.007 0.010 -0.001 0.000 -0.009 0.006 chi0(G,G') at the 12 th omega 115.1251 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 0.098 0.047 -0.016 -0.019 0.030 0.047 -0.016 -0.019 0.030 -0.027 0.030 0.019 -0.015 -0.047 0.030 0.019 -0.016 -0.047 2 0.030 1.187 0.015 0.014 0.008 0.026 0.002 0.018 0.004 -0.047 -0.203 0.049 -0.007 0.010 -0.005 0.002 -0.008 0.007 chi0(G,G') at the 13 th omega 125.5910 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 0.081 0.038 -0.013 -0.014 0.025 0.038 -0.013 -0.014 0.025 -0.022 0.025 0.014 -0.012 -0.038 0.025 0.014 -0.012 -0.038 2 0.025 0.935 0.013 0.014 0.006 0.024 0.002 0.017 0.004 -0.038 -0.145 0.041 -0.007 0.009 -0.005 0.003 -0.008 0.007 chi0(G,G') at the 14 th omega 136.0569 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 0.068 0.032 -0.010 -0.012 0.021 0.032 -0.010 -0.012 0.021 -0.019 0.021 0.012 -0.010 -0.032 0.021 0.012 -0.010 -0.031 2 0.021 0.762 0.011 0.013 0.005 0.021 0.002 0.016 0.003 -0.031 -0.111 0.036 -0.006 0.008 -0.005 0.003 -0.007 0.007 chi0(G,G') at the 15 th omega 146.5228 0.0000 [eV] 1 2 3 4 5 6 7 8 9 1 0.059 0.027 -0.009 -0.010 0.018 0.027 -0.009 -0.010 0.018 -0.016 0.017 0.010 -0.009 -0.027 0.018 0.010 -0.009 -0.027 2 0.018 0.635 0.009 0.012 0.004 0.019 0.002 0.014 0.003 -0.027 -0.089 0.031 -0.005 0.007 -0.004 0.003 -0.006 0.006 No. of calculated frequencies > 15, stop printing Average fulfillment of the sum rule on Im[epsilon] for q-point 6 : 86.63 [%] ==== Random stopping power along Cartesian direction === ==== 4.0000 0.0000 0.0000 ==== # |v| (a.u.) , RSP (a.u.) 0.10000000 0.01817889 0.20000000 0.03646537 0.30000000 0.05474757 0.40000000 0.07249977 0.50000000 0.08967239 0.60000000 0.10669971 0.70000000 0.12371377 0.80000000 0.14059440 0.90000000 0.15703219 1.00000000 0.17276792 1.10000000 0.18743211 1.20000000 0.19998840 1.30000000 0.20976541 1.40000000 0.21687993 1.50000000 0.22116880 1.60000000 0.22323689 1.70000000 0.22428088 1.80000000 0.22471575 1.90000000 0.22417611 2.00000000 0.22204848 2.10000000 0.21873007 2.20000000 0.21550722 2.30000000 0.21350450 2.40000000 0.21231520 2.50000000 0.21109142 2.60000000 0.20915428 2.70000000 0.20618166 2.80000000 0.20190115 2.90000000 0.19620645 3.00000000 0.18923661 3.10000000 0.18133251 3.20000000 0.17285680 3.30000000 0.16416406 3.40000000 0.15555738 3.50000000 0.14711432 3.60000000 0.13885059 3.70000000 0.13078156 3.80000000 0.12293495 3.90000000 0.11542384 4.00000000 0.10839636 ========================================================= == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 6.7450000000E+00 6.7450000000E+00 6.7450000000E+00 Bohr amu 1.20110000E+01 ecut 1.00000000E+01 Hartree ecuteps1 0.00000000E+00 Hartree ecuteps2 2.00000000E+00 Hartree ecuteps3 2.00000000E+00 Hartree ecutwfn1 0.00000000E+00 Hartree ecutwfn2 1.00000000E+01 Hartree ecutwfn3 1.00000000E+01 Hartree enunit 1 etotal1 -1.1843200481E+01 etotal2 0.0000000000E+00 etotal3 0.0000000000E+00 fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 fcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 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 1.50000000E+01 Hartree freqremax3 1.50000000E+01 Hartree getwfk1 0 getwfk2 -1 getwfk3 -2 gwcalctyp1 0 gwcalctyp2 12 gwcalctyp3 12 gwgamma1 0 gwgamma2 0 gwgamma3 2 inclvkb1 2 inclvkb2 0 inclvkb3 0 istwfk 0 0 1 0 1 1 jdtset 1 2 3 kpt -2.50000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 kptrlatt 2 -2 2 -2 2 2 -2 -2 2 kptrlen 1.34900000E+01 P mkmem 6 natom 2 nband 25 ndtset 3 nfreqim1 -1 nfreqim2 0 nfreqim3 0 nfreqre1 -1 nfreqre2 40 nfreqre3 40 ngfft 15 15 15 nkpt 6 npweps1 0 npweps2 15 npweps3 15 npwwfn1 0 npwwfn2 113 npwwfn3 113 npvel1 0 npvel2 40 npvel3 40 nsym 48 ntypat 1 occ 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 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 3 prtden 0 pvelmax1 1.00000000E+00 1.00000000E+00 1.00000000E+00 pvelmax2 4.00000000E+00 0.00000000E+00 0.00000000E+00 pvelmax3 4.00000000E+00 0.00000000E+00 0.00000000E+00 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 spgroup 227 strten1 4.1722165355E-03 4.1722165355E-03 4.1722165355E-03 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 toldfe 1.00000000E-07 Hartree typat 1 1 wtk 0.18750 0.37500 0.09375 0.18750 0.12500 0.03125 xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 8.9232506798E-01 8.9232506798E-01 8.9232506798E-01 xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.6862500000E+00 1.6862500000E+00 1.6862500000E+00 xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5000000000E-01 2.5000000000E-01 2.5000000000E-01 zcut1 3.67493260E-03 Hartree zcut2 1.83746627E-01 Hartree zcut3 1.83746627E-01 Hartree znucl 6.00000 ================================================================================ - 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] Effect of self-consistency on quasiparticles in solids - F. Bruneval, N. Vast, L. Reining, Phys. Rev. B 74, 045102 (2006). - Comment: in case gwcalctyp >= 10. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#bruneval2006 - - [2] The Abinit project: Impact, environment and recent developments. - Computer Phys. Comm. 248, 107042 (2020). - X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken, - J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval, - G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier, - J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras, - D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet, - W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins, - H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon, - S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent, - M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig - Comment: the fifth generic paper describing the ABINIT project. - Note that a version of this paper, that is not formatted for Computer Phys. Comm. - is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf . - The licence allows the authors to put it on the Web. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020 - - [3] 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= 2.6 wall= 2.6 ================================================================================ Calculation completed. .Delivered 14 WARNINGs and 6 COMMENTs to log file. +Overall time at end (sec) : cpu= 2.6 wall= 2.6