.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 12h10 ) - input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/TestBot_MPI1/v9_t33-t34-t35/t33.abi - output file -> t33.abo - root for input files -> t33i - root for output files -> t33o DATASET 1 : space group Fm -3 m (#225); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 1. intxc = 0 ionmov = 0 iscf = 15 lmnmax = 3 lnmax = 3 mgfft = 10 mpssoang = 2 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1 occopt = 1 xclevel = 2 - mband = 8 mffmem = 1 mkmem = 6 mpw = 40 nfft = 1000 nkpt = 6 ================================================================================ P This job should need less than 0.817 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.031 Mbytes ; DEN or POT disk file : 0.010 Mbytes. ================================================================================ DATASET 2 : space group Fm -3 m (#225); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 2. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 3 lnmax = 3 mgfft = 10 mpssoang = 2 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1 occopt = 1 xclevel = 2 - mband = 8 mffmem = 1 mkmem = 6 mpw = 40 nfft = 1000 nkpt = 6 ================================================================================ P This job should need less than 0.840 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.031 Mbytes ; DEN or POT disk file : 0.010 Mbytes. ================================================================================ DATASET 3 : space group Fm -3 m (#225); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 3. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 3 lnmax = 3 mgfft = 10 mpssoang = 2 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1 occopt = 1 xclevel = 2 - mband = 8 mffmem = 1 mkmem = 6 mpw = 40 nfft = 1000 nkpt = 6 ================================================================================ P This job should need less than 0.840 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.031 Mbytes ; DEN or POT disk file : 0.010 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 5.0000000000E+00 5.0000000000E+00 5.0000000000E+00 Bohr amu 4.00260200E+00 bdgw3 1 8 1 8 1 8 1 8 1 8 1 8 diemac 1.20000000E+01 ecut 8.00000000E+00 Hartree ecuteps1 0.00000000E+00 Hartree ecuteps2 5.00000000E+00 Hartree ecuteps3 0.00000000E+00 Hartree ecutsigx1 0.00000000E+00 Hartree ecutsigx2 0.00000000E+00 Hartree ecutsigx3 8.00000000E+00 Hartree ecutwfn1 0.00000000E+00 Hartree ecutwfn2 8.00000000E+00 Hartree ecutwfn3 8.00000000E+00 Hartree - fftalg 312 getscr1 0 getscr2 0 getscr3 -1 getwfk1 0 getwfk2 -1 getwfk3 -2 gwcalctyp 21 gw1rdm 2 gwrpacorr1 0 gwrpacorr2 1 gwrpacorr3 0 gwgmcorr1 0 gwgmcorr2 1 gwgmcorr3 0 inclvkb1 2 inclvkb2 0 inclvkb3 2 iscf1 15 iscf2 7 iscf3 7 istwfk 0 0 1 0 1 1 ixc 11 ixc_sigma 11 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 kptgw3 -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 1.00000000E+01 P mkmem 6 natom 1 nband 8 ndtset 3 nfreqim1 -1 nfreqim2 120 nfreqim3 -1 ngfft 10 10 10 nkpt 6 nkptgw1 0 nkptgw2 0 nkptgw3 6 nomegasi1 12 nomegasi2 12 nomegasi3 40 npweps1 0 npweps2 15 npweps3 0 npwsigx1 0 npwsigx2 0 npwsigx3 27 npwwfn1 0 npwwfn2 27 npwwfn3 27 nstep 20 nsym 48 ntypat 1 occ 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 optdriver1 0 optdriver2 3 optdriver3 4 prtchkprdm1 0 prtchkprdm2 0 prtchkprdm3 1 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 225 symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 -1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0 0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1 -1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1 0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0 1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0 0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0 0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0 1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1 0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0 0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0 0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0 -1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1 0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0 1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1 0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0 symsigma 0 toldfe 1.00000000E-06 Hartree typat 1 wtk 0.18750 0.37500 0.09375 0.18750 0.12500 0.03125 xangst 1.3229430215E+00 1.3229430215E+00 1.3229430215E+00 xcart 2.5000000000E+00 2.5000000000E+00 2.5000000000E+00 xred 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 znucl 2.00000 ================================================================================ 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: 1, nkpt: 6, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 40, } cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 15, paral_kgb: 0, } ... Exchange-correlation functional for the present dataset will be: GGA: Perdew-Burke-Ernzerhof functional - ixc=11 Citation for XC functional: J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 2.5000000 2.5000000 G(1)= -0.2000000 0.2000000 0.2000000 R(2)= 2.5000000 0.0000000 2.5000000 G(2)= 0.2000000 -0.2000000 0.2000000 R(3)= 2.5000000 2.5000000 0.0000000 G(3)= 0.2000000 0.2000000 -0.2000000 Unit cell volume ucvol= 3.1250000E+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= 10 10 10 ecut(hartree)= 8.000 => boxcut(ratio)= 2.24355 getcut : COMMENT - Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2 is sufficient for exact treatment of convolution. Such a large boxcut is a waste : you could raise ecut e.g. ecut= 10.066996 Hartrees makes boxcut=2 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/He-GGA.psp8 - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/He-GGA.psp8 - He ONCVPSP-3.2.3.1 r_core= 1.26476 1.13601 - 2.00000 2.00000 170510 znucl, zion, pspdat 8 11 1 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 5.99000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg nproj 2 1 extension_switch 1 pspatm : epsatm= 1.47060613 --- l ekb(1:nproj) --> 0 -3.515591 -0.802262 1 -0.679937 pspatm: atomic psp has been read and splines computed 2.94121225E+00 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 32.656 32.453 ================================================================================ --- !BeginCycle iteration_state: {dtset: 1, } solver: {iscf: 15, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm nres2 ETOT 1 -2.6130926222171 -2.613E+00 2.409E-02 2.080E+00 ETOT 2 -2.6129815594041 1.111E-04 1.734E-05 4.885E-03 ETOT 3 -2.6119267655965 1.055E-03 1.238E-03 1.373E+00 ETOT 4 -2.6122636496341 -3.369E-04 5.056E-04 1.726E-01 ETOT 5 -2.6129597821642 -6.961E-04 1.480E-04 2.757E-03 ETOT 6 -2.7264403949874 -1.135E-01 8.228E-03 3.603E+01 ETOT 7 -2.6130340193973 1.134E-01 7.596E-03 1.475E-02 ETOT 8 -2.6221820253485 -9.148E-03 2.088E-03 5.135E+00 ETOT 9 -2.6130409502038 9.141E-03 2.858E-03 1.464E-02 ETOT 10 -2.6129324431811 1.085E-04 1.387E-05 3.118E-04 ETOT 11 -2.6129348379126 -2.395E-06 6.296E-07 7.081E-05 ETOT 12 -2.6129351136629 -2.758E-07 5.287E-08 3.216E-08 ETOT 13 -2.6129351140069 -3.441E-10 1.982E-10 4.733E-09 At SCF step 13, etot is converged : for the second time, diff in etot= 3.441E-10 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 6.32299204E-03 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 6.32299204E-03 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 6.32299204E-03 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 1, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 2.5000000, 2.5000000, ] - [ 2.5000000, 0.0000000, 2.5000000, ] - [ 2.5000000, 2.5000000, 0.0000000, ] lattice_lengths: [ 3.53553, 3.53553, 3.53553, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 3.1250000E+01 convergence: {deltae: -3.441E-10, res2: 4.733E-09, residm: 1.982E-10, diffor: null, } etotal : -2.61293511E+00 entropy : 0.00000000E+00 fermie : -2.81391696E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 6.32299204E-03, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 6.32299204E-03, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 6.32299204E-03, ] pressure_GPa: -1.8603E+02 xred : - [ 5.0000E-01, 5.0000E-01, 5.0000E-01, He] cartesian_forces: # hartree/bohr - [ -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 2.04505076 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 40.650E-12; max= 19.819E-11 reduced coordinates (array xred) for 1 atoms 0.500000000000 0.500000000000 0.500000000000 rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 1.32294302147500 1.32294302147500 1.32294302147500 cartesian forces (hartree/bohr) at end: 1 -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 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 5.000000000000 5.000000000000 5.000000000000 bohr = 2.645886042950 2.645886042950 2.645886042950 angstroms prteigrs : about to open file t33o_DS1_EIG Fermi (or HOMO) energy (hartree) = -0.28139 Average Vxc (hartree)= -0.36156 Eigenvalues (hartree) for nkpt= 6 k points: kpt# 1, nband= 8, wtk= 0.18750, kpt= -0.2500 -0.2500 0.0000 (reduced coord) -0.49590 0.73570 1.39290 1.39290 1.53798 1.54672 2.41385 2.84960 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 : 2.09884905969116E+00 hartree : 3.53056841369445E-01 xc : -9.60075626243439E-01 Ewald energy : -1.83394482964553E+00 psp_core : 9.41187920543577E-02 local_psp : -1.38042705690922E+00 non_local_psp : -9.84490219918064E-01 total_energy : -2.61291303960129E+00 ... --- !EnergyTermsDC iteration_state : {dtset: 1, } comment : '"Double-counting" decomposition of free energy' band_energy : -7.95592502835261E-01 Ewald energy : -1.83394482964553E+00 psp_core : 9.41187920543577E-02 xc_dc : -7.75165735804870E-02 total_energy_dc : -2.61293511400692E+00 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 6.32299204E-03 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 6.32299204E-03 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 6.32299204E-03 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -1.8603E+02 GPa] - sigma(1 1)= 1.86028817E+02 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 1.86028817E+02 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 1.86028817E+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: 1, nkpt: 6, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 40, } cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 3, gwcalctyp: 21, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 1. Exchange-correlation functional for the present dataset will be: GGA: Perdew-Burke-Ernzerhof functional - ixc=11 Citation for XC functional: J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996) SCREENING: Calculation of the susceptibility and dielectric matrices Based on a program developped by R.W. Godby, V. Olevano, G. Onida, and L. Reining. Incorporated in ABINIT by V. Olevano, G.-M. Rignanese, and M. Torrent. .Using double precision arithmetic ; gwpc = 8 Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 2.5000000 2.5000000 G(1)= -0.2000000 0.2000000 0.2000000 R(2)= 2.5000000 0.0000000 2.5000000 G(2)= 0.2000000 -0.2000000 0.2000000 R(3)= 2.5000000 2.5000000 0.0000000 G(3)= 0.2000000 0.2000000 -0.2000000 Unit cell volume ucvol= 3.1250000E+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 = 8x 8x 8 total number of points = 512 - screening: taking advantage of time-reversal symmetry - Maximum band index for partially occupied states nbvw = 1 - Remaining bands to be divided among processors nbcw = 7 - Number of bands treated by each node ~7 rdqps: reading QP wavefunctions of the previous step looking for file t33i_DS2_QPS file not found, 1st iteration initialized with KS eigenelements Number of electrons calculated from density = 2.0000; Expected = 2.0000 average of density, n = 0.064000 r_s = 1.5509 omega_plasma = 24.4031 [eV] calculating chi0 at frequencies [eV] : 1 0.000000E+00 0.000000E+00 2 0.000000E+00 2.732695E+05 3 0.000000E+00 5.184953E+04 4 0.000000E+00 2.108664E+04 5 0.000000E+00 1.134888E+04 6 0.000000E+00 7.071343E+03 7 0.000000E+00 4.821584E+03 8 0.000000E+00 3.494555E+03 9 0.000000E+00 2.646902E+03 10 0.000000E+00 2.072757E+03 11 0.000000E+00 1.665968E+03 12 0.000000E+00 1.367296E+03 13 0.000000E+00 1.141566E+03 14 0.000000E+00 9.668260E+02 15 0.000000E+00 8.288017E+02 16 0.000000E+00 7.178843E+02 17 0.000000E+00 6.274150E+02 18 0.000000E+00 5.526604E+02 19 0.000000E+00 4.901819E+02 20 0.000000E+00 4.374321E+02 21 0.000000E+00 3.924919E+02 22 0.000000E+00 3.538930E+02 23 0.000000E+00 3.204967E+02 24 0.000000E+00 2.914089E+02 25 0.000000E+00 2.659196E+02 26 0.000000E+00 2.434593E+02 27 0.000000E+00 2.235668E+02 28 0.000000E+00 2.058657E+02 29 0.000000E+00 1.900459E+02 30 0.000000E+00 1.758504E+02 31 0.000000E+00 1.630647E+02 32 0.000000E+00 1.515084E+02 33 0.000000E+00 1.410292E+02 34 0.000000E+00 1.314978E+02 35 0.000000E+00 1.228035E+02 36 0.000000E+00 1.148516E+02 37 0.000000E+00 1.075601E+02 38 0.000000E+00 1.008583E+02 39 0.000000E+00 9.468473E+01 40 0.000000E+00 8.898552E+01 41 0.000000E+00 8.371369E+01 42 0.000000E+00 7.882788E+01 43 0.000000E+00 7.429164E+01 44 0.000000E+00 7.007273E+01 45 0.000000E+00 6.614257E+01 46 0.000000E+00 6.247571E+01 47 0.000000E+00 5.904947E+01 48 0.000000E+00 5.584357E+01 49 0.000000E+00 5.283983E+01 50 0.000000E+00 5.002191E+01 51 0.000000E+00 4.737511E+01 52 0.000000E+00 4.488615E+01 53 0.000000E+00 4.254305E+01 54 0.000000E+00 4.033492E+01 55 0.000000E+00 3.825191E+01 56 0.000000E+00 3.628503E+01 57 0.000000E+00 3.442611E+01 58 0.000000E+00 3.266770E+01 59 0.000000E+00 3.100298E+01 60 0.000000E+00 2.942570E+01 61 0.000000E+00 2.793016E+01 62 0.000000E+00 2.651110E+01 63 0.000000E+00 2.516369E+01 64 0.000000E+00 2.388349E+01 65 0.000000E+00 2.266641E+01 66 0.000000E+00 2.150866E+01 67 0.000000E+00 2.040675E+01 68 0.000000E+00 1.935745E+01 69 0.000000E+00 1.835777E+01 70 0.000000E+00 1.740494E+01 71 0.000000E+00 1.649639E+01 72 0.000000E+00 1.562971E+01 73 0.000000E+00 1.480270E+01 74 0.000000E+00 1.401328E+01 75 0.000000E+00 1.325953E+01 76 0.000000E+00 1.253965E+01 77 0.000000E+00 1.185196E+01 78 0.000000E+00 1.119490E+01 79 0.000000E+00 1.056701E+01 80 0.000000E+00 9.966928E+00 81 0.000000E+00 9.393370E+00 82 0.000000E+00 8.845142E+00 83 0.000000E+00 8.321122E+00 84 0.000000E+00 7.820263E+00 85 0.000000E+00 7.341578E+00 86 0.000000E+00 6.884146E+00 87 0.000000E+00 6.447099E+00 88 0.000000E+00 6.029627E+00 89 0.000000E+00 5.630965E+00 90 0.000000E+00 5.250397E+00 91 0.000000E+00 4.887251E+00 92 0.000000E+00 4.540894E+00 93 0.000000E+00 4.210734E+00 94 0.000000E+00 3.896213E+00 95 0.000000E+00 3.596808E+00 96 0.000000E+00 3.312027E+00 97 0.000000E+00 3.041410E+00 98 0.000000E+00 2.784524E+00 99 0.000000E+00 2.540964E+00 100 0.000000E+00 2.310349E+00 101 0.000000E+00 2.092326E+00 102 0.000000E+00 1.886560E+00 103 0.000000E+00 1.692741E+00 104 0.000000E+00 1.510581E+00 105 0.000000E+00 1.339809E+00 106 0.000000E+00 1.180175E+00 107 0.000000E+00 1.031447E+00 108 0.000000E+00 8.934097E-01 109 0.000000E+00 7.658662E-01 110 0.000000E+00 6.486350E-01 111 0.000000E+00 5.415504E-01 112 0.000000E+00 4.444620E-01 113 0.000000E+00 3.572342E-01 114 0.000000E+00 2.797457E-01 115 0.000000E+00 2.118895E-01 116 0.000000E+00 1.535718E-01 117 0.000000E+00 1.047127E-01 118 0.000000E+00 6.524514E-02 119 0.000000E+00 3.511510E-02 120 0.000000E+00 1.428093E-02 121 0.000000E+00 2.709630E-03 -------------------------------------------------------------------------------- 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 -1.100 0.251 -0.020 -0.386 -0.021 -0.389 -0.028 -0.383 -0.000 0.000 0.000 0.001 -0.002 -0.000 0.000 -0.001 0.002 chi0(G,G') at the 2 th omega 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 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 chi0(G,G') at the 3 th omega 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 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 chi0(G,G') at the 4 th omega 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 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 chi0(G,G') at the 5 th omega 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 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 chi0(G,G') at the 6 th omega 0.00007071.3432 [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 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 chi0(G,G') at the 7 th omega 0.00004821.5840 [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 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 chi0(G,G') at the 8 th omega 0.00003494.5553 [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 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 chi0(G,G') at the 9 th omega 0.00002646.9016 [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 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 chi0(G,G') at the 10 th omega 0.00002072.7565 [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 -0.001 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 chi0(G,G') at the 11 th omega 0.00001665.9680 [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 -0.001 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 chi0(G,G') at the 12 th omega 0.00001367.2955 [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 -0.001 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 chi0(G,G') at the 13 th omega 0.00001141.5656 [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 -0.002 0.001 0.000 -0.001 0.000 -0.001 0.000 -0.001 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 chi0(G,G') at the 14 th omega 0.0000 966.8260 [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 -0.003 0.001 0.000 -0.001 0.000 -0.001 0.000 -0.001 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 chi0(G,G') at the 15 th omega 0.0000 828.8017 [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 -0.004 0.001 0.000 -0.001 0.000 -0.001 0.000 -0.001 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 No. of calculated frequencies > 15, stop printing For q-point: 0.000010 0.000020 0.000030 dielectric constant = 1.6673 dielectric constant without local fields = 1.7378 Average fulfillment of the sum rule on Im[epsilon] for q-point 1 : 35.33 [%] 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 0.600 -0.020 0.020 0.060 -0.060 -0.060 0.060 0.020 -0.020 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 0.600 -0.020 0.020 0.060 -0.060 -0.060 0.060 0.020 -0.020 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 Upper and lower wings at the 2 th omega 0.0000********* [eV] 1 2 3 4 5 6 7 8 9 1.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 1.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 Upper and lower wings at the 3 th omega 0.0000********* [eV] 1 2 3 4 5 6 7 8 9 1.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 1.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 Upper and lower wings at the 4 th omega 0.0000********* [eV] 1 2 3 4 5 6 7 8 9 1.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 1.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 Upper and lower wings at the 5 th omega 0.0000********* [eV] 1 2 3 4 5 6 7 8 9 1.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 1.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 Upper and lower wings at the 6 th omega 0.00007071.3432 [eV] 1 2 3 4 5 6 7 8 9 1.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 1.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 Upper and lower wings at the 7 th omega 0.00004821.5840 [eV] 1 2 3 4 5 6 7 8 9 1.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 1.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 Upper and lower wings at the 8 th omega 0.00003494.5553 [eV] 1 2 3 4 5 6 7 8 9 1.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 1.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 Upper and lower wings at the 9 th omega 0.00002646.9016 [eV] 1 2 3 4 5 6 7 8 9 1.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 1.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 Upper and lower wings at the 10 th omega 0.00002072.7565 [eV] 1 2 3 4 5 6 7 8 9 1.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 1.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 Upper and lower wings at the 11 th omega 0.00001665.9680 [eV] 1 2 3 4 5 6 7 8 9 1.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 1.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 Upper and lower wings at the 12 th omega 0.00001367.2955 [eV] 1 2 3 4 5 6 7 8 9 1.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 1.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 Upper and lower wings at the 13 th omega 0.00001141.5656 [eV] 1 2 3 4 5 6 7 8 9 1.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 1.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 Upper and lower wings at the 14 th omega 0.0000 966.8260 [eV] 1 2 3 4 5 6 7 8 9 0.999 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 0.999 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 Upper and lower wings at the 15 th omega 0.0000 828.8017 [eV] 1 2 3 4 5 6 7 8 9 0.999 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 0.999 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 Upper and lower wings at the 16 th omega 0.0000 717.8843 [eV] 1 2 3 4 5 6 7 8 9 0.999 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 0.999 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 Upper and lower wings at the 17 th omega 0.0000 627.4150 [eV] 1 2 3 4 5 6 7 8 9 0.999 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 0.999 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 Upper and lower wings at the 18 th omega 0.0000 552.6604 [eV] 1 2 3 4 5 6 7 8 9 0.998 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 0.998 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 Upper and lower wings at the 19 th omega 0.0000 490.1819 [eV] 1 2 3 4 5 6 7 8 9 0.998 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 0.998 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 Upper and lower wings at the 20 th omega 0.0000 437.4321 [eV] 1 2 3 4 5 6 7 8 9 0.997 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 0.997 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 Upper and lower wings at the 21 th omega 0.0000 392.4919 [eV] 1 2 3 4 5 6 7 8 9 0.997 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 0.997 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 Upper and lower wings at the 22 th omega 0.0000 353.8930 [eV] 1 2 3 4 5 6 7 8 9 0.996 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 0.996 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 Upper and lower wings at the 23 th omega 0.0000 320.4967 [eV] 1 2 3 4 5 6 7 8 9 0.995 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 0.995 -0.000 0.000 0.001 -0.001 -0.001 0.001 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 Upper and lower wings at the 24 th omega 0.0000 291.4089 [eV] 1 2 3 4 5 6 7 8 9 0.994 -0.001 0.001 0.002 -0.002 -0.002 0.002 0.001 -0.001 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 0.994 -0.001 0.001 0.002 -0.002 -0.002 0.002 0.001 -0.001 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 Upper and lower wings at the 25 th omega 0.0000 265.9196 [eV] 1 2 3 4 5 6 7 8 9 0.993 -0.001 0.001 0.002 -0.002 -0.002 0.002 0.001 -0.001 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 0.993 -0.001 0.001 0.002 -0.002 -0.002 0.002 0.001 -0.001 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 Upper and lower wings at the 26 th omega 0.0000 243.4593 [eV] 1 2 3 4 5 6 7 8 9 0.991 -0.001 0.001 0.002 -0.002 -0.002 0.002 0.001 -0.001 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 0.991 -0.001 0.001 0.002 -0.002 -0.002 0.002 0.001 -0.001 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 Upper and lower wings at the 27 th omega 0.0000 223.5668 [eV] 1 2 3 4 5 6 7 8 9 0.990 -0.001 0.001 0.003 -0.003 -0.003 0.003 0.001 -0.001 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 0.990 -0.001 0.001 0.003 -0.003 -0.003 0.003 0.001 -0.001 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 Upper and lower wings at the 28 th omega 0.0000 205.8657 [eV] 1 2 3 4 5 6 7 8 9 0.988 -0.001 0.001 0.003 -0.003 -0.003 0.003 0.001 -0.001 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 0.988 -0.001 0.001 0.003 -0.003 -0.003 0.003 0.001 -0.001 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 Upper and lower wings at the 29 th omega 0.0000 190.0459 [eV] 1 2 3 4 5 6 7 8 9 0.986 -0.001 0.001 0.004 -0.004 -0.004 0.004 0.001 -0.001 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 0.986 -0.001 0.001 0.004 -0.004 -0.004 0.004 0.001 -0.001 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 Upper and lower wings at the 30 th omega 0.0000 175.8504 [eV] 1 2 3 4 5 6 7 8 9 0.984 -0.001 0.001 0.004 -0.004 -0.004 0.004 0.001 -0.001 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 0.984 -0.001 0.001 0.004 -0.004 -0.004 0.004 0.001 -0.001 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 Upper and lower wings at the 31 th omega 0.0000 163.0647 [eV] 1 2 3 4 5 6 7 8 9 0.981 -0.002 0.002 0.005 -0.005 -0.005 0.005 0.002 -0.002 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 0.981 -0.002 0.002 0.005 -0.005 -0.005 0.005 0.002 -0.002 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 Upper and lower wings at the 32 th omega 0.0000 151.5084 [eV] 1 2 3 4 5 6 7 8 9 0.978 -0.002 0.002 0.006 -0.006 -0.006 0.006 0.002 -0.002 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 0.978 -0.002 0.002 0.006 -0.006 -0.006 0.006 0.002 -0.002 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 Upper and lower wings at the 33 th omega 0.0000 141.0292 [eV] 1 2 3 4 5 6 7 8 9 0.975 -0.002 0.002 0.006 -0.006 -0.006 0.006 0.002 -0.002 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 0.975 -0.002 0.002 0.006 -0.006 -0.006 0.006 0.002 -0.002 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 Upper and lower wings at the 34 th omega 0.0000 131.4978 [eV] 1 2 3 4 5 6 7 8 9 0.972 -0.002 0.002 0.007 -0.007 -0.007 0.007 0.002 -0.002 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 0.972 -0.002 0.002 0.007 -0.007 -0.007 0.007 0.002 -0.002 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 Upper and lower wings at the 35 th omega 0.0000 122.8035 [eV] 1 2 3 4 5 6 7 8 9 0.968 -0.003 0.003 0.008 -0.008 -0.008 0.008 0.003 -0.003 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 0.968 -0.003 0.003 0.008 -0.008 -0.008 0.008 0.003 -0.003 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 Upper and lower wings at the 36 th omega 0.0000 114.8516 [eV] 1 2 3 4 5 6 7 8 9 0.964 -0.003 0.003 0.009 -0.009 -0.009 0.009 0.003 -0.003 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 0.964 -0.003 0.003 0.009 -0.009 -0.009 0.009 0.003 -0.003 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 Upper and lower wings at the 37 th omega 0.0000 107.5601 [eV] 1 2 3 4 5 6 7 8 9 0.960 -0.003 0.003 0.010 -0.010 -0.010 0.010 0.003 -0.003 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 0.960 -0.003 0.003 0.010 -0.010 -0.010 0.010 0.003 -0.003 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 Upper and lower wings at the 38 th omega 0.0000 100.8583 [eV] 1 2 3 4 5 6 7 8 9 0.955 -0.004 0.004 0.011 -0.011 -0.011 0.011 0.004 -0.004 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 0.955 -0.004 0.004 0.011 -0.011 -0.011 0.011 0.004 -0.004 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 Upper and lower wings at the 39 th omega 0.0000 94.6847 [eV] 1 2 3 4 5 6 7 8 9 0.950 -0.004 0.004 0.012 -0.012 -0.012 0.012 0.004 -0.004 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 0.950 -0.004 0.004 0.012 -0.012 -0.012 0.012 0.004 -0.004 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 Upper and lower wings at the 40 th omega 0.0000 88.9855 [eV] 1 2 3 4 5 6 7 8 9 0.945 -0.004 0.004 0.013 -0.013 -0.013 0.013 0.004 -0.004 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 0.945 -0.004 0.004 0.013 -0.013 -0.013 0.013 0.004 -0.004 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 Upper and lower wings at the 41 th omega 0.0000 83.7137 [eV] 1 2 3 4 5 6 7 8 9 0.939 -0.005 0.005 0.014 -0.014 -0.014 0.014 0.005 -0.005 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 0.939 -0.005 0.005 0.014 -0.014 -0.014 0.014 0.005 -0.005 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 Upper and lower wings at the 42 th omega 0.0000 78.8279 [eV] 1 2 3 4 5 6 7 8 9 0.933 -0.005 0.005 0.016 -0.016 -0.016 0.016 0.005 -0.005 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 0.933 -0.005 0.005 0.016 -0.016 -0.016 0.016 0.005 -0.005 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 Upper and lower wings at the 43 th omega 0.0000 74.2916 [eV] 1 2 3 4 5 6 7 8 9 0.927 -0.006 0.006 0.017 -0.017 -0.017 0.017 0.006 -0.006 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 0.927 -0.006 0.006 0.017 -0.017 -0.017 0.017 0.006 -0.006 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 Upper and lower wings at the 44 th omega 0.0000 70.0727 [eV] 1 2 3 4 5 6 7 8 9 0.920 -0.006 0.006 0.018 -0.018 -0.018 0.018 0.006 -0.006 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 0.920 -0.006 0.006 0.018 -0.018 -0.018 0.018 0.006 -0.006 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 Upper and lower wings at the 45 th omega 0.0000 66.1426 [eV] 1 2 3 4 5 6 7 8 9 0.912 -0.007 0.007 0.020 -0.020 -0.020 0.020 0.007 -0.007 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 0.912 -0.007 0.007 0.020 -0.020 -0.020 0.020 0.007 -0.007 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 Upper and lower wings at the 46 th omega 0.0000 62.4757 [eV] 1 2 3 4 5 6 7 8 9 0.905 -0.007 0.007 0.021 -0.021 -0.021 0.021 0.007 -0.007 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 0.905 -0.007 0.007 0.021 -0.021 -0.021 0.021 0.007 -0.007 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 Upper and lower wings at the 47 th omega 0.0000 59.0495 [eV] 1 2 3 4 5 6 7 8 9 0.897 -0.007 0.007 0.022 -0.022 -0.022 0.022 0.007 -0.007 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 0.897 -0.007 0.007 0.022 -0.022 -0.022 0.022 0.007 -0.007 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 Upper and lower wings at the 48 th omega 0.0000 55.8436 [eV] 1 2 3 4 5 6 7 8 9 0.889 -0.008 0.008 0.024 -0.024 -0.024 0.024 0.008 -0.008 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 0.889 -0.008 0.008 0.024 -0.024 -0.024 0.024 0.008 -0.008 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 Upper and lower wings at the 49 th omega 0.0000 52.8398 [eV] 1 2 3 4 5 6 7 8 9 0.880 -0.008 0.008 0.025 -0.025 -0.025 0.025 0.008 -0.008 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 0.880 -0.008 0.008 0.025 -0.025 -0.025 0.025 0.008 -0.008 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 Upper and lower wings at the 50 th omega 0.0000 50.0219 [eV] 1 2 3 4 5 6 7 8 9 0.872 -0.009 0.009 0.027 -0.027 -0.027 0.027 0.009 -0.009 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 0.872 -0.009 0.009 0.027 -0.027 -0.027 0.027 0.009 -0.009 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 Upper and lower wings at the 51 th omega 0.0000 47.3751 [eV] 1 2 3 4 5 6 7 8 9 0.863 -0.009 0.009 0.028 -0.028 -0.028 0.028 0.009 -0.009 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 0.863 -0.009 0.009 0.028 -0.028 -0.028 0.028 0.009 -0.009 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 Upper and lower wings at the 52 th omega 0.0000 44.8862 [eV] 1 2 3 4 5 6 7 8 9 0.853 -0.010 0.010 0.030 -0.030 -0.030 0.030 0.010 -0.010 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 0.853 -0.010 0.010 0.030 -0.030 -0.030 0.030 0.010 -0.010 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 Upper and lower wings at the 53 th omega 0.0000 42.5430 [eV] 1 2 3 4 5 6 7 8 9 0.844 -0.010 0.010 0.031 -0.031 -0.031 0.031 0.010 -0.010 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 0.844 -0.010 0.010 0.031 -0.031 -0.031 0.031 0.010 -0.010 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 Upper and lower wings at the 54 th omega 0.0000 40.3349 [eV] 1 2 3 4 5 6 7 8 9 0.834 -0.011 0.011 0.033 -0.033 -0.033 0.033 0.011 -0.011 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 0.834 -0.011 0.011 0.033 -0.033 -0.033 0.033 0.011 -0.011 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 Upper and lower wings at the 55 th omega 0.0000 38.2519 [eV] 1 2 3 4 5 6 7 8 9 0.825 -0.011 0.011 0.034 -0.034 -0.034 0.034 0.011 -0.011 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 0.825 -0.011 0.011 0.034 -0.034 -0.034 0.034 0.011 -0.011 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 Upper and lower wings at the 56 th omega 0.0000 36.2850 [eV] 1 2 3 4 5 6 7 8 9 0.815 -0.012 0.012 0.036 -0.036 -0.036 0.036 0.012 -0.012 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 0.815 -0.012 0.012 0.036 -0.036 -0.036 0.036 0.012 -0.012 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 Upper and lower wings at the 57 th omega 0.0000 34.4261 [eV] 1 2 3 4 5 6 7 8 9 0.805 -0.012 0.012 0.037 -0.037 -0.037 0.037 0.012 -0.012 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 0.805 -0.012 0.012 0.037 -0.037 -0.037 0.037 0.012 -0.012 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 Upper and lower wings at the 58 th omega 0.0000 32.6677 [eV] 1 2 3 4 5 6 7 8 9 0.795 -0.013 0.013 0.038 -0.038 -0.038 0.038 0.013 -0.013 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 0.795 -0.013 0.013 0.038 -0.038 -0.038 0.038 0.013 -0.013 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 Upper and lower wings at the 59 th omega 0.0000 31.0030 [eV] 1 2 3 4 5 6 7 8 9 0.785 -0.013 0.013 0.040 -0.040 -0.040 0.040 0.013 -0.013 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 0.785 -0.013 0.013 0.040 -0.040 -0.040 0.040 0.013 -0.013 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 Upper and lower wings at the 60 th omega 0.0000 29.4257 [eV] 1 2 3 4 5 6 7 8 9 0.776 -0.014 0.014 0.041 -0.041 -0.041 0.041 0.014 -0.014 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 0.776 -0.014 0.014 0.041 -0.041 -0.041 0.041 0.014 -0.014 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 Upper and lower wings at the 61 th omega 0.0000 27.9302 [eV] 1 2 3 4 5 6 7 8 9 0.766 -0.014 0.014 0.042 -0.042 -0.042 0.042 0.014 -0.014 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 0.766 -0.014 0.014 0.042 -0.042 -0.042 0.042 0.014 -0.014 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 Upper and lower wings at the 62 th omega 0.0000 26.5111 [eV] 1 2 3 4 5 6 7 8 9 0.757 -0.014 0.014 0.043 -0.043 -0.043 0.043 0.014 -0.014 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 0.757 -0.014 0.014 0.043 -0.043 -0.043 0.043 0.014 -0.014 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 Upper and lower wings at the 63 th omega 0.0000 25.1637 [eV] 1 2 3 4 5 6 7 8 9 0.747 -0.015 0.015 0.044 -0.044 -0.044 0.044 0.015 -0.015 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 0.747 -0.015 0.015 0.044 -0.044 -0.044 0.044 0.015 -0.015 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 Upper and lower wings at the 64 th omega 0.0000 23.8835 [eV] 1 2 3 4 5 6 7 8 9 0.738 -0.015 0.015 0.046 -0.046 -0.046 0.046 0.015 -0.015 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 0.738 -0.015 0.015 0.046 -0.046 -0.046 0.046 0.015 -0.015 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 Upper and lower wings at the 65 th omega 0.0000 22.6664 [eV] 1 2 3 4 5 6 7 8 9 0.730 -0.016 0.016 0.047 -0.047 -0.047 0.047 0.016 -0.016 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 0.730 -0.016 0.016 0.047 -0.047 -0.047 0.047 0.016 -0.016 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 Upper and lower wings at the 66 th omega 0.0000 21.5087 [eV] 1 2 3 4 5 6 7 8 9 0.721 -0.016 0.016 0.048 -0.048 -0.048 0.048 0.016 -0.016 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 0.721 -0.016 0.016 0.048 -0.048 -0.048 0.048 0.016 -0.016 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 Upper and lower wings at the 67 th omega 0.0000 20.4067 [eV] 1 2 3 4 5 6 7 8 9 0.713 -0.016 0.016 0.049 -0.049 -0.049 0.049 0.016 -0.016 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 0.713 -0.016 0.016 0.049 -0.049 -0.049 0.049 0.016 -0.016 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 Upper and lower wings at the 68 th omega 0.0000 19.3575 [eV] 1 2 3 4 5 6 7 8 9 0.705 -0.016 0.016 0.049 -0.049 -0.049 0.049 0.016 -0.016 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 0.705 -0.016 0.016 0.049 -0.049 -0.049 0.049 0.016 -0.016 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 Upper and lower wings at the 69 th omega 0.0000 18.3578 [eV] 1 2 3 4 5 6 7 8 9 0.697 -0.017 0.017 0.050 -0.050 -0.050 0.050 0.017 -0.017 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 0.697 -0.017 0.017 0.050 -0.050 -0.050 0.050 0.017 -0.017 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 Upper and lower wings at the 70 th omega 0.0000 17.4049 [eV] 1 2 3 4 5 6 7 8 9 0.690 -0.017 0.017 0.051 -0.051 -0.051 0.051 0.017 -0.017 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 0.690 -0.017 0.017 0.051 -0.051 -0.051 0.051 0.017 -0.017 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 Upper and lower wings at the 71 th omega 0.0000 16.4964 [eV] 1 2 3 4 5 6 7 8 9 0.683 -0.017 0.017 0.052 -0.052 -0.052 0.052 0.017 -0.017 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 0.683 -0.017 0.017 0.052 -0.052 -0.052 0.052 0.017 -0.017 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 Upper and lower wings at the 72 th omega 0.0000 15.6297 [eV] 1 2 3 4 5 6 7 8 9 0.676 -0.018 0.018 0.053 -0.053 -0.053 0.053 0.018 -0.018 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 0.676 -0.018 0.018 0.053 -0.053 -0.053 0.053 0.018 -0.018 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 Upper and lower wings at the 73 th omega 0.0000 14.8027 [eV] 1 2 3 4 5 6 7 8 9 0.670 -0.018 0.018 0.053 -0.053 -0.053 0.053 0.018 -0.018 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 0.670 -0.018 0.018 0.053 -0.053 -0.053 0.053 0.018 -0.018 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 Upper and lower wings at the 74 th omega 0.0000 14.0133 [eV] 1 2 3 4 5 6 7 8 9 0.664 -0.018 0.018 0.054 -0.054 -0.054 0.054 0.018 -0.018 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 0.664 -0.018 0.018 0.054 -0.054 -0.054 0.054 0.018 -0.018 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 Upper and lower wings at the 75 th omega 0.0000 13.2595 [eV] 1 2 3 4 5 6 7 8 9 0.659 -0.018 0.018 0.054 -0.054 -0.054 0.054 0.018 -0.018 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 0.659 -0.018 0.018 0.054 -0.054 -0.054 0.054 0.018 -0.018 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 Upper and lower wings at the 76 th omega 0.0000 12.5396 [eV] 1 2 3 4 5 6 7 8 9 0.653 -0.018 0.018 0.055 -0.055 -0.055 0.055 0.018 -0.018 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 0.653 -0.018 0.018 0.055 -0.055 -0.055 0.055 0.018 -0.018 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 Upper and lower wings at the 77 th omega 0.0000 11.8520 [eV] 1 2 3 4 5 6 7 8 9 0.648 -0.018 0.018 0.055 -0.055 -0.055 0.055 0.018 -0.018 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 0.648 -0.018 0.018 0.055 -0.055 -0.055 0.055 0.018 -0.018 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 Upper and lower wings at the 78 th omega 0.0000 11.1949 [eV] 1 2 3 4 5 6 7 8 9 0.644 -0.019 0.019 0.056 -0.056 -0.056 0.056 0.019 -0.019 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 0.644 -0.019 0.019 0.056 -0.056 -0.056 0.056 0.019 -0.019 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 Upper and lower wings at the 79 th omega 0.0000 10.5670 [eV] 1 2 3 4 5 6 7 8 9 0.640 -0.019 0.019 0.056 -0.056 -0.056 0.056 0.019 -0.019 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 0.640 -0.019 0.019 0.056 -0.056 -0.056 0.056 0.019 -0.019 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 Upper and lower wings at the 80 th omega 0.0000 9.9669 [eV] 1 2 3 4 5 6 7 8 9 0.636 -0.019 0.019 0.057 -0.057 -0.057 0.057 0.019 -0.019 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 0.636 -0.019 0.019 0.057 -0.057 -0.057 0.057 0.019 -0.019 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 Upper and lower wings at the 81 th omega 0.0000 9.3934 [eV] 1 2 3 4 5 6 7 8 9 0.632 -0.019 0.019 0.057 -0.057 -0.057 0.057 0.019 -0.019 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 0.632 -0.019 0.019 0.057 -0.057 -0.057 0.057 0.019 -0.019 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 Upper and lower wings at the 82 th omega 0.0000 8.8451 [eV] 1 2 3 4 5 6 7 8 9 0.629 -0.019 0.019 0.057 -0.057 -0.057 0.057 0.019 -0.019 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 0.629 -0.019 0.019 0.057 -0.057 -0.057 0.057 0.019 -0.019 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 Upper and lower wings at the 83 th omega 0.0000 8.3211 [eV] 1 2 3 4 5 6 7 8 9 0.626 -0.019 0.019 0.058 -0.058 -0.058 0.058 0.019 -0.019 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 0.626 -0.019 0.019 0.058 -0.058 -0.058 0.058 0.019 -0.019 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 Upper and lower wings at the 84 th omega 0.0000 7.8203 [eV] 1 2 3 4 5 6 7 8 9 0.623 -0.019 0.019 0.058 -0.058 -0.058 0.058 0.019 -0.019 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 0.623 -0.019 0.019 0.058 -0.058 -0.058 0.058 0.019 -0.019 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 Upper and lower wings at the 85 th omega 0.0000 7.3416 [eV] 1 2 3 4 5 6 7 8 9 0.620 -0.019 0.019 0.058 -0.058 -0.058 0.058 0.019 -0.019 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 0.620 -0.019 0.019 0.058 -0.058 -0.058 0.058 0.019 -0.019 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 Upper and lower wings at the 86 th omega 0.0000 6.8841 [eV] 1 2 3 4 5 6 7 8 9 0.618 -0.019 0.019 0.058 -0.058 -0.058 0.058 0.019 -0.019 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 0.618 -0.019 0.019 0.058 -0.058 -0.058 0.058 0.019 -0.019 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 Upper and lower wings at the 87 th omega 0.0000 6.4471 [eV] 1 2 3 4 5 6 7 8 9 0.616 -0.020 0.020 0.058 -0.058 -0.058 0.058 0.020 -0.020 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 0.616 -0.020 0.020 0.058 -0.058 -0.058 0.058 0.020 -0.020 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 Upper and lower wings at the 88 th omega 0.0000 6.0296 [eV] 1 2 3 4 5 6 7 8 9 0.614 -0.020 0.020 0.059 -0.059 -0.059 0.059 0.020 -0.020 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 0.614 -0.020 0.020 0.059 -0.059 -0.059 0.059 0.020 -0.020 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 Upper and lower wings at the 89 th omega 0.0000 5.6310 [eV] 1 2 3 4 5 6 7 8 9 0.612 -0.020 0.020 0.059 -0.059 -0.059 0.059 0.020 -0.020 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 0.612 -0.020 0.020 0.059 -0.059 -0.059 0.059 0.020 -0.020 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 Upper and lower wings at the 90 th omega 0.0000 5.2504 [eV] 1 2 3 4 5 6 7 8 9 0.611 -0.020 0.020 0.059 -0.059 -0.059 0.059 0.020 -0.020 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 0.611 -0.020 0.020 0.059 -0.059 -0.059 0.059 0.020 -0.020 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 Upper and lower wings at the 91 th omega 0.0000 4.8873 [eV] 1 2 3 4 5 6 7 8 9 0.609 -0.020 0.020 0.059 -0.059 -0.059 0.059 0.020 -0.020 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 0.609 -0.020 0.020 0.059 -0.059 -0.059 0.059 0.020 -0.020 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 Upper and lower wings at the 92 th omega 0.0000 4.5409 [eV] 1 2 3 4 5 6 7 8 9 0.608 -0.020 0.020 0.059 -0.059 -0.059 0.059 0.020 -0.020 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 0.608 -0.020 0.020 0.059 -0.059 -0.059 0.059 0.020 -0.020 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 Upper and lower wings at the 93 th omega 0.0000 4.2107 [eV] 1 2 3 4 5 6 7 8 9 0.607 -0.020 0.020 0.059 -0.059 -0.059 0.059 0.020 -0.020 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 0.607 -0.020 0.020 0.059 -0.059 -0.059 0.059 0.020 -0.020 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 Upper and lower wings at the 94 th omega 0.0000 3.8962 [eV] 1 2 3 4 5 6 7 8 9 0.606 -0.020 0.020 0.059 -0.059 -0.059 0.059 0.020 -0.020 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 0.606 -0.020 0.020 0.059 -0.059 -0.059 0.059 0.020 -0.020 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 Upper and lower wings at the 95 th omega 0.0000 3.5968 [eV] 1 2 3 4 5 6 7 8 9 0.605 -0.020 0.020 0.059 -0.059 -0.059 0.059 0.020 -0.020 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 0.605 -0.020 0.020 0.059 -0.059 -0.059 0.059 0.020 -0.020 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 Upper and lower wings at the 96 th omega 0.0000 3.3120 [eV] 1 2 3 4 5 6 7 8 9 0.604 -0.020 0.020 0.060 -0.060 -0.060 0.060 0.020 -0.020 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 0.604 -0.020 0.020 0.060 -0.060 -0.060 0.060 0.020 -0.020 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 Upper and lower wings at the 97 th omega 0.0000 3.0414 [eV] 1 2 3 4 5 6 7 8 9 0.604 -0.020 0.020 0.060 -0.060 -0.060 0.060 0.020 -0.020 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 0.604 -0.020 0.020 0.060 -0.060 -0.060 0.060 0.020 -0.020 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 Upper and lower wings at the 98 th omega 0.0000 2.7845 [eV] 1 2 3 4 5 6 7 8 9 0.603 -0.020 0.020 0.060 -0.060 -0.060 0.060 0.020 -0.020 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 0.603 -0.020 0.020 0.060 -0.060 -0.060 0.060 0.020 -0.020 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 Upper and lower wings at the 99 th omega 0.0000 2.5410 [eV] 1 2 3 4 5 6 7 8 9 0.602 -0.020 0.020 0.060 -0.060 -0.060 0.060 0.020 -0.020 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 0.602 -0.020 0.020 0.060 -0.060 -0.060 0.060 0.020 -0.020 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 Upper and lower wings at the 100 th omega 0.0000 2.3103 [eV] 1 2 3 4 5 6 7 8 9 0.602 -0.020 0.020 0.060 -0.060 -0.060 0.060 0.020 -0.020 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 0.602 -0.020 0.020 0.060 -0.060 -0.060 0.060 0.020 -0.020 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 Upper and lower wings at the 101 th omega 0.0000 2.0923 [eV] 1 2 3 4 5 6 7 8 9 0.602 -0.020 0.020 0.060 -0.060 -0.060 0.060 0.020 -0.020 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 0.602 -0.020 0.020 0.060 -0.060 -0.060 0.060 0.020 -0.020 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 Upper and lower wings at the 102 th omega 0.0000 1.8866 [eV] 1 2 3 4 5 6 7 8 9 0.601 -0.020 0.020 0.060 -0.060 -0.060 0.060 0.020 -0.020 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 0.601 -0.020 0.020 0.060 -0.060 -0.060 0.060 0.020 -0.020 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 Upper and lower wings at the 103 th omega 0.0000 1.6927 [eV] 1 2 3 4 5 6 7 8 9 0.601 -0.020 0.020 0.060 -0.060 -0.060 0.060 0.020 -0.020 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 0.601 -0.020 0.020 0.060 -0.060 -0.060 0.060 0.020 -0.020 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 Upper and lower wings at the 104 th omega 0.0000 1.5106 [eV] 1 2 3 4 5 6 7 8 9 0.601 -0.020 0.020 0.060 -0.060 -0.060 0.060 0.020 -0.020 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 0.601 -0.020 0.020 0.060 -0.060 -0.060 0.060 0.020 -0.020 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 Upper and lower wings at the 105 th omega 0.0000 1.3398 [eV] 1 2 3 4 5 6 7 8 9 0.601 -0.020 0.020 0.060 -0.060 -0.060 0.060 0.020 -0.020 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 0.601 -0.020 0.020 0.060 -0.060 -0.060 0.060 0.020 -0.020 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 Upper and lower wings at the 106 th omega 0.0000 1.1802 [eV] 1 2 3 4 5 6 7 8 9 0.600 -0.020 0.020 0.060 -0.060 -0.060 0.060 0.020 -0.020 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 0.600 -0.020 0.020 0.060 -0.060 -0.060 0.060 0.020 -0.020 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 Upper and lower wings at the 107 th omega 0.0000 1.0314 [eV] 1 2 3 4 5 6 7 8 9 0.600 -0.020 0.020 0.060 -0.060 -0.060 0.060 0.020 -0.020 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 0.600 -0.020 0.020 0.060 -0.060 -0.060 0.060 0.020 -0.020 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 Upper and lower wings at the 108 th omega 0.0000 0.8934 [eV] 1 2 3 4 5 6 7 8 9 0.600 -0.020 0.020 0.060 -0.060 -0.060 0.060 0.020 -0.020 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 0.600 -0.020 0.020 0.060 -0.060 -0.060 0.060 0.020 -0.020 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 Upper and lower wings at the 109 th omega 0.0000 0.7659 [eV] 1 2 3 4 5 6 7 8 9 0.600 -0.020 0.020 0.060 -0.060 -0.060 0.060 0.020 -0.020 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 0.600 -0.020 0.020 0.060 -0.060 -0.060 0.060 0.020 -0.020 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 Upper and lower wings at the 110 th omega 0.0000 0.6486 [eV] 1 2 3 4 5 6 7 8 9 0.600 -0.020 0.020 0.060 -0.060 -0.060 0.060 0.020 -0.020 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 0.600 -0.020 0.020 0.060 -0.060 -0.060 0.060 0.020 -0.020 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 Upper and lower wings at the 111 th omega 0.0000 0.5416 [eV] 1 2 3 4 5 6 7 8 9 0.600 -0.020 0.020 0.060 -0.060 -0.060 0.060 0.020 -0.020 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 0.600 -0.020 0.020 0.060 -0.060 -0.060 0.060 0.020 -0.020 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 Upper and lower wings at the 112 th omega 0.0000 0.4445 [eV] 1 2 3 4 5 6 7 8 9 0.600 -0.020 0.020 0.060 -0.060 -0.060 0.060 0.020 -0.020 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 0.600 -0.020 0.020 0.060 -0.060 -0.060 0.060 0.020 -0.020 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 Upper and lower wings at the 113 th omega 0.0000 0.3572 [eV] 1 2 3 4 5 6 7 8 9 0.600 -0.020 0.020 0.060 -0.060 -0.060 0.060 0.020 -0.020 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 0.600 -0.020 0.020 0.060 -0.060 -0.060 0.060 0.020 -0.020 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 Upper and lower wings at the 114 th omega 0.0000 0.2797 [eV] 1 2 3 4 5 6 7 8 9 0.600 -0.020 0.020 0.060 -0.060 -0.060 0.060 0.020 -0.020 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 0.600 -0.020 0.020 0.060 -0.060 -0.060 0.060 0.020 -0.020 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 Upper and lower wings at the 115 th omega 0.0000 0.2119 [eV] 1 2 3 4 5 6 7 8 9 0.600 -0.020 0.020 0.060 -0.060 -0.060 0.060 0.020 -0.020 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 0.600 -0.020 0.020 0.060 -0.060 -0.060 0.060 0.020 -0.020 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 Upper and lower wings at the 116 th omega 0.0000 0.1536 [eV] 1 2 3 4 5 6 7 8 9 0.600 -0.020 0.020 0.060 -0.060 -0.060 0.060 0.020 -0.020 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 0.600 -0.020 0.020 0.060 -0.060 -0.060 0.060 0.020 -0.020 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 Upper and lower wings at the 117 th omega 0.0000 0.1047 [eV] 1 2 3 4 5 6 7 8 9 0.600 -0.020 0.020 0.060 -0.060 -0.060 0.060 0.020 -0.020 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 0.600 -0.020 0.020 0.060 -0.060 -0.060 0.060 0.020 -0.020 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 Upper and lower wings at the 118 th omega 0.0000 0.0652 [eV] 1 2 3 4 5 6 7 8 9 0.600 -0.020 0.020 0.060 -0.060 -0.060 0.060 0.020 -0.020 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 0.600 -0.020 0.020 0.060 -0.060 -0.060 0.060 0.020 -0.020 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 Upper and lower wings at the 119 th omega 0.0000 0.0351 [eV] 1 2 3 4 5 6 7 8 9 0.600 -0.020 0.020 0.060 -0.060 -0.060 0.060 0.020 -0.020 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 0.600 -0.020 0.020 0.060 -0.060 -0.060 0.060 0.020 -0.020 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 Upper and lower wings at the 120 th omega 0.0000 0.0143 [eV] 1 2 3 4 5 6 7 8 9 0.600 -0.020 0.020 0.060 -0.060 -0.060 0.060 0.020 -0.020 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 0.600 -0.020 0.020 0.060 -0.060 -0.060 0.060 0.020 -0.020 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 Upper and lower wings at the 121 th omega 0.0000 0.0027 [eV] 1 2 3 4 5 6 7 8 9 0.600 -0.020 0.020 0.060 -0.060 -0.060 0.060 0.020 -0.020 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 1 2 3 4 5 6 7 8 9 0.600 -0.020 0.020 0.060 -0.060 -0.060 0.060 0.020 -0.020 -0.000 -0.000 0.000 -0.000 0.000 -0.000 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 -1.212 0.451 0.152 0.156 0.449 0.156 0.449 0.448 0.160 0.000 -0.001 0.002 -0.000 0.000 0.000 -0.000 0.001 -0.002 2 0.451 -0.383 0.032 -0.142 -0.251 -0.142 -0.254 -0.164 -0.380 0.001 0.000 -0.003 -0.000 -0.002 -0.001 -0.000 -0.001 0.003 chi0(G,G') at the 2 th omega 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 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 chi0(G,G') at the 3 th omega 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 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 chi0(G,G') at the 4 th omega 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 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 chi0(G,G') at the 5 th omega 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 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 chi0(G,G') at the 6 th omega 0.00007071.3432 [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 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 chi0(G,G') at the 7 th omega 0.00004821.5840 [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 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 chi0(G,G') at the 8 th omega 0.00003494.5553 [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 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 chi0(G,G') at the 9 th omega 0.00002646.9016 [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 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 chi0(G,G') at the 10 th omega 0.00002072.7565 [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 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 chi0(G,G') at the 11 th omega 0.00001665.9680 [eV] 1 2 3 4 5 6 7 8 9 1 -0.001 0.000 0.000 0.000 0.000 0.000 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 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 chi0(G,G') at the 12 th omega 0.00001367.2955 [eV] 1 2 3 4 5 6 7 8 9 1 -0.001 0.001 0.000 0.000 0.000 0.000 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 0.001 -0.001 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 chi0(G,G') at the 13 th omega 0.00001141.5656 [eV] 1 2 3 4 5 6 7 8 9 1 -0.001 0.001 0.000 0.000 0.001 0.000 0.001 0.001 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 2 0.001 -0.001 0.000 -0.000 -0.001 -0.000 -0.001 -0.000 -0.001 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 chi0(G,G') at the 14 th omega 0.0000 966.8260 [eV] 1 2 3 4 5 6 7 8 9 1 -0.002 0.001 0.000 0.000 0.001 0.000 0.001 0.001 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 2 0.001 -0.001 0.000 -0.000 -0.001 -0.000 -0.001 -0.000 -0.001 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 chi0(G,G') at the 15 th omega 0.0000 828.8017 [eV] 1 2 3 4 5 6 7 8 9 1 -0.003 0.001 0.000 0.000 0.001 0.000 0.001 0.001 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 2 0.001 -0.002 0.000 -0.000 -0.001 -0.000 -0.001 -0.001 -0.001 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 No. of calculated frequencies > 15, stop printing Average fulfillment of the sum rule on Im[epsilon] for q-point 2 : 70.70 [%] -------------------------------------------------------------------------------- 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 -0.880 0.439 -0.251 0.312 0.312 -0.251 0.439 0.313 0.313 0.000 0.000 -0.000 -0.000 0.001 0.000 -0.000 0.000 -0.001 2 0.439 -0.476 0.128 -0.186 -0.373 -0.079 -0.303 -0.193 -0.372 -0.000 0.000 0.000 0.001 -0.002 -0.000 0.000 -0.001 0.002 chi0(G,G') at the 2 th omega 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 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 chi0(G,G') at the 3 th omega 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 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 chi0(G,G') at the 4 th omega 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 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 chi0(G,G') at the 5 th omega 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 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 chi0(G,G') at the 6 th omega 0.00007071.3432 [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 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 chi0(G,G') at the 7 th omega 0.00004821.5840 [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 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 chi0(G,G') at the 8 th omega 0.00003494.5553 [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 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 chi0(G,G') at the 9 th omega 0.00002646.9016 [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 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 chi0(G,G') at the 10 th omega 0.00002072.7565 [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 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 chi0(G,G') at the 11 th omega 0.00001665.9680 [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 -0.001 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 chi0(G,G') at the 12 th omega 0.00001367.2955 [eV] 1 2 3 4 5 6 7 8 9 1 -0.001 0.000 -0.000 0.000 0.000 -0.000 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 -0.001 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 chi0(G,G') at the 13 th omega 0.00001141.5656 [eV] 1 2 3 4 5 6 7 8 9 1 -0.001 0.001 -0.000 0.000 0.000 -0.000 0.001 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 2 0.001 -0.001 0.000 -0.000 -0.001 0.000 -0.001 -0.000 -0.001 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 chi0(G,G') at the 14 th omega 0.0000 966.8260 [eV] 1 2 3 4 5 6 7 8 9 1 -0.001 0.001 -0.000 0.000 0.000 -0.000 0.001 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 2 0.001 -0.002 0.000 -0.000 -0.001 0.000 -0.001 -0.000 -0.001 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 chi0(G,G') at the 15 th omega 0.0000 828.8017 [eV] 1 2 3 4 5 6 7 8 9 1 -0.002 0.001 -0.001 0.001 0.001 -0.001 0.001 0.001 0.001 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 2 0.001 -0.002 0.001 -0.000 -0.001 -0.000 -0.001 -0.001 -0.001 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 No. of calculated frequencies > 15, stop printing Average fulfillment of the sum rule on Im[epsilon] for q-point 3 : 76.63 [%] -------------------------------------------------------------------------------- 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 -1.053 0.238 0.429 0.238 0.431 0.238 0.430 0.417 -0.513 0.000 -0.001 0.001 0.001 -0.001 -0.000 0.000 0.000 0.000 2 0.238 -1.172 0.052 0.023 -0.399 0.023 -0.401 -0.172 -0.043 0.001 0.000 -0.003 -0.001 -0.002 -0.002 0.000 -0.002 0.001 chi0(G,G') at the 2 th omega 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 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 chi0(G,G') at the 3 th omega 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 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 chi0(G,G') at the 4 th omega 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 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 chi0(G,G') at the 5 th omega 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 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 chi0(G,G') at the 6 th omega 0.00007071.3432 [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 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 chi0(G,G') at the 7 th omega 0.00004821.5840 [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 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 chi0(G,G') at the 8 th omega 0.00003494.5553 [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 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 chi0(G,G') at the 9 th omega 0.00002646.9016 [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 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 chi0(G,G') at the 10 th omega 0.00002072.7565 [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 -0.001 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 chi0(G,G') at the 11 th omega 0.00001665.9680 [eV] 1 2 3 4 5 6 7 8 9 1 -0.001 0.000 0.000 0.000 0.000 0.000 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 -0.001 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 chi0(G,G') at the 12 th omega 0.00001367.2955 [eV] 1 2 3 4 5 6 7 8 9 1 -0.001 0.000 0.000 0.000 0.000 0.000 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 -0.001 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 chi0(G,G') at the 13 th omega 0.00001141.5656 [eV] 1 2 3 4 5 6 7 8 9 1 -0.001 0.000 0.001 0.000 0.001 0.000 0.001 0.001 -0.001 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 2 0.000 -0.002 0.000 0.000 -0.001 0.000 -0.001 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 chi0(G,G') at the 14 th omega 0.0000 966.8260 [eV] 1 2 3 4 5 6 7 8 9 1 -0.002 0.000 0.001 0.000 0.001 0.000 0.001 0.001 -0.001 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 2 0.000 -0.003 0.000 0.000 -0.001 0.000 -0.001 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 chi0(G,G') at the 15 th omega 0.0000 828.8017 [eV] 1 2 3 4 5 6 7 8 9 1 -0.002 0.000 0.001 0.000 0.001 0.000 0.001 0.001 -0.001 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 2 0.000 -0.004 0.000 0.000 -0.001 0.000 -0.001 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 No. of calculated frequencies > 15, stop printing Average fulfillment of the sum rule on Im[epsilon] for q-point 4 : 74.03 [%] -------------------------------------------------------------------------------- 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 -1.310 0.418 -0.004 0.468 0.422 0.417 0.471 -0.001 0.413 0.000 0.001 -0.001 -0.001 0.002 -0.000 0.000 0.001 -0.000 2 0.418 -0.227 0.037 -0.151 -0.308 -0.174 -0.234 -0.121 -0.162 -0.001 0.000 0.001 0.001 -0.002 0.001 0.000 -0.001 0.001 chi0(G,G') at the 2 th omega 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 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 chi0(G,G') at the 3 th omega 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 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 chi0(G,G') at the 4 th omega 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 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 chi0(G,G') at the 5 th omega 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 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 chi0(G,G') at the 6 th omega 0.00007071.3432 [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 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 chi0(G,G') at the 7 th omega 0.00004821.5840 [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 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 chi0(G,G') at the 8 th omega 0.00003494.5553 [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 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 chi0(G,G') at the 9 th omega 0.00002646.9016 [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 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 chi0(G,G') at the 10 th omega 0.00002072.7565 [eV] 1 2 3 4 5 6 7 8 9 1 -0.001 0.000 -0.000 0.000 0.000 0.000 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 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 chi0(G,G') at the 11 th omega 0.00001665.9680 [eV] 1 2 3 4 5 6 7 8 9 1 -0.001 0.000 -0.000 0.000 0.000 0.000 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 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 chi0(G,G') at the 12 th omega 0.00001367.2955 [eV] 1 2 3 4 5 6 7 8 9 1 -0.001 0.001 -0.000 0.000 0.000 0.000 0.001 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 2 0.001 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 chi0(G,G') at the 13 th omega 0.00001141.5656 [eV] 1 2 3 4 5 6 7 8 9 1 -0.002 0.001 -0.000 0.001 0.001 0.000 0.001 -0.000 0.001 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 2 0.001 -0.001 0.000 -0.000 -0.001 -0.000 -0.001 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 chi0(G,G') at the 14 th omega 0.0000 966.8260 [eV] 1 2 3 4 5 6 7 8 9 1 -0.002 0.001 -0.000 0.001 0.001 0.001 0.001 -0.000 0.001 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 2 0.001 -0.001 0.000 -0.000 -0.001 -0.000 -0.001 -0.000 -0.001 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 chi0(G,G') at the 15 th omega 0.0000 828.8017 [eV] 1 2 3 4 5 6 7 8 9 1 -0.003 0.001 -0.000 0.001 0.001 0.001 0.001 -0.000 0.001 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 2 0.001 -0.001 0.000 -0.001 -0.001 -0.001 -0.001 -0.000 -0.001 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 No. of calculated frequencies > 15, stop printing Average fulfillment of the sum rule on Im[epsilon] for q-point 5 : 71.56 [%] -------------------------------------------------------------------------------- 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 -0.563 0.349 -0.083 -0.084 0.349 0.349 -0.083 -0.082 0.348 0.000 -0.000 0.000 -0.001 0.000 0.000 -0.000 0.001 -0.000 2 0.349 -0.768 0.156 -0.077 -0.401 -0.190 -0.408 -0.086 -0.398 0.000 0.000 0.000 0.002 -0.002 -0.000 0.000 -0.002 0.002 chi0(G,G') at the 2 th omega 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 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 chi0(G,G') at the 3 th omega 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 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 chi0(G,G') at the 4 th omega 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 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 chi0(G,G') at the 5 th omega 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 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 chi0(G,G') at the 6 th omega 0.00007071.3432 [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 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 chi0(G,G') at the 7 th omega 0.00004821.5840 [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 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 chi0(G,G') at the 8 th omega 0.00003494.5553 [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 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 chi0(G,G') at the 9 th omega 0.00002646.9016 [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 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 chi0(G,G') at the 10 th omega 0.00002072.7565 [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 -0.001 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 chi0(G,G') at the 11 th omega 0.00001665.9680 [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 -0.001 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 chi0(G,G') at the 12 th omega 0.00001367.2955 [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 -0.001 0.000 0.000 -0.001 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 chi0(G,G') at the 13 th omega 0.00001141.5656 [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 -0.002 0.000 0.000 -0.001 -0.000 -0.001 -0.000 -0.001 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 chi0(G,G') at the 14 th omega 0.0000 966.8260 [eV] 1 2 3 4 5 6 7 8 9 1 -0.001 0.001 -0.000 -0.000 0.001 0.001 -0.000 -0.000 0.001 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 2 0.001 -0.002 0.001 0.000 -0.001 -0.000 -0.001 -0.000 -0.001 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 chi0(G,G') at the 15 th omega 0.0000 828.8017 [eV] 1 2 3 4 5 6 7 8 9 1 -0.001 0.001 -0.000 -0.000 0.001 0.001 -0.000 -0.000 0.001 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 2 0.001 -0.003 0.001 0.000 -0.001 -0.000 -0.001 -0.000 -0.001 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 No. of calculated frequencies > 15, stop printing RPA energy [Ha] : -0.03422924 Galitskii-Migdal energy [Ha] : -0.06336571 Average fulfillment of the sum rule on Im[epsilon] for q-point 6 : 84.07 [%] ================================================================================ == DATASET 3 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 3, } dimensions: {natom: 1, nkpt: 6, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 40, } cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 4, gwcalctyp: 21, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 1. mkfilename : getscr/=0, take file _SCR from output of DATASET 2. Exchange-correlation functional for the present dataset will be: GGA: Perdew-Burke-Ernzerhof functional - ixc=11 Citation for XC functional: J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996) SIGMA: Calculation of the GW corrections Based on a program developped by R.W. Godby, V. Olevano, G. Onida, and L. Reining. Incorporated in ABINIT by V. Olevano, G.-M. Rignanese, and M. Torrent. .Using double precision arithmetic ; gwpc = 8 Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 2.5000000 2.5000000 G(1)= -0.2000000 0.2000000 0.2000000 R(2)= 2.5000000 0.0000000 2.5000000 G(2)= 0.2000000 -0.2000000 0.2000000 R(3)= 2.5000000 2.5000000 0.0000000 G(3)= 0.2000000 0.2000000 -0.2000000 Unit cell volume ucvol= 3.1250000E+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 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 = 9x 9x 9 total number of points = 729 Number of electrons calculated from density = 2.0000; Expected = 2.0000 average of density, n = 0.064000 r_s = 1.5509 omega_plasma = 24.4031 [eV] rdqps: reading QP wavefunctions of the previous step looking for file t33i_DS3_QPS file not found, 1st iteration initialized with KS eigenelements Number of electrons calculated from density = 2.0000; Expected = 2.0000 average of density, n = 0.064000 r_s = 1.5509 omega_plasma = 24.4031 [eV] -------------------------------------------------------------------------------- QP results after the unitary transformation in the KS subspace: Number of electrons = 2.0000 QP Band energy [Ha] = -7.95592502835261E-01 QP Hartree energy [Ha] = 3.53069363469165E-01 -------------------------------------------------------------------------------- === KS Band Gaps === >>>> For spin 1 Minimum direct gap = 19.0877 [eV], located at k-point : 0.5000 0.0000 0.0000 Fundamental gap = 16.2302 [eV], Top of valence bands at : -0.2500 0.5000 0.2500 Bottom of conduction at : 0.5000 0.0000 0.0000 SIGMA fundamental parameters: ANALYTIC CONTINUATION number of plane-waves for SigmaX 27 number of plane-waves for SigmaC and W 15 number of plane-waves for wavefunctions 27 number of bands 8 number of independent spin polarizations 1 number of spinorial components 1 number of k-points in IBZ 6 number of q-points in IBZ 6 number of symmetry operations 48 number of k-points in BZ 32 number of q-points in BZ 32 number of frequencies for dSigma/dE 9 frequency step for dSigma/dE [eV] 0.25 number of omega for Sigma on real axis 0 max omega for Sigma on real axis [eV] 0.00 zcut for avoiding poles [eV] 0.10 number of imaginary frequencies for Sigma 40 EPSILON^-1 parameters (SCR file): dimension of the eps^-1 matrix on file 15 dimension of the eps^-1 matrix used 15 number of plane-waves for wavefunctions 27 number of bands 8 number of q-points in IBZ 6 number of frequencies 121 number of real frequencies 1 number of imag frequencies 120 Self-Consistent on Energies and Wavefunctions Bands used for the GW 1RDM arrays 1 8 number of imaginary frequencies for Sigma_c 40 Computing the 1-RDM correction for Sx-Vxc and k-point: -0.25000 -0.25000 0.00000 from band 1 to band 8 Occs. after updating with Sx-Vxc corr. at k-point: -0.25000 -0.25000 0.00000 2.00154 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00154 Total occ. from band 1 to 8 at current k-point: 2.00000 Computing the 1-RDM correction for Sx-Vxc and k-point: -0.25000 0.25000 0.00000 from band 1 to band 8 Occs. after updating with Sx-Vxc corr. at k-point: -0.25000 0.25000 0.00000 2.00122 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00122 Total occ. from band 1 to 8 at current k-point: 2.00000 Computing the 1-RDM correction for Sx-Vxc and k-point: 0.50000 0.50000 0.00000 from band 1 to band 8 Occs. after updating with Sx-Vxc corr. at k-point: 0.50000 0.50000 0.00000 2.00054 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00054 Total occ. from band 1 to 8 at current k-point: 2.00000 Computing the 1-RDM correction for Sx-Vxc and k-point: -0.25000 0.50000 0.25000 from band 1 to band 8 Occs. after updating with Sx-Vxc corr. at k-point: -0.25000 0.50000 0.25000 2.00021 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00021 Total occ. from band 1 to 8 at current k-point: 2.00000 Computing the 1-RDM correction for Sx-Vxc and k-point: 0.50000 0.00000 0.00000 from band 1 to band 8 Occs. after updating with Sx-Vxc corr. at k-point: 0.50000 0.00000 0.00000 2.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 Total occ. from band 1 to 8 at current k-point: 2.00000 Computing the 1-RDM correction for Sx-Vxc and k-point: 0.00000 0.00000 0.00000 from band 1 to band 8 Occs. after updating with Sx-Vxc corr. at k-point: 0.00000 0.00000 0.00000 2.00032 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00032 Total occ. from band 1 to 8 at current k-point: 2.00000 Constructing Sigma_c(iw) for k = 1 Computing the 1-RDM correction for Sc(iw) and k-point: -0.25000 -0.25000 0.00000 from band 1 to band 8 Occs. after updating with S_c correct. at k-point: -0.25000 -0.25000 0.00000 1.97914 0.01082 0.00344 0.00299 0.00160 0.00047 0.00025 0.00016 Total occ. from band 1 to 8 at current k-point: 1.99886 Constructing Sigma_c(iw) for k = 2 Computing the 1-RDM correction for Sc(iw) and k-point: -0.25000 0.25000 0.00000 from band 1 to band 8 Occs. after updating with S_c correct. at k-point: -0.25000 0.25000 0.00000 1.97956 0.01103 0.00501 0.00327 0.00102 0.00035 0.00028 0.00021 Total occ. from band 1 to 8 at current k-point: 2.00073 Constructing Sigma_c(iw) for k = 3 Computing the 1-RDM correction for Sc(iw) and k-point: 0.50000 0.50000 0.00000 from band 1 to band 8 Occs. after updating with S_c correct. at k-point: 0.50000 0.50000 0.00000 1.98084 0.00902 0.00446 0.00413 0.00162 0.00067 0.00008 -0.00026 Total occ. from band 1 to 8 at current k-point: 2.00055 Constructing Sigma_c(iw) for k = 4 Computing the 1-RDM correction for Sc(iw) and k-point: -0.25000 0.50000 0.25000 from band 1 to band 8 Occs. after updating with S_c correct. at k-point: -0.25000 0.50000 0.25000 1.97970 0.00668 0.00665 0.00512 0.00054 0.00047 0.00028 0.00028 Total occ. from band 1 to 8 at current k-point: 1.99971 Constructing Sigma_c(iw) for k = 5 Computing the 1-RDM correction for Sc(iw) and k-point: 0.50000 0.00000 0.00000 from band 1 to band 8 Occs. after updating with S_c correct. at k-point: 0.50000 0.00000 0.00000 1.98023 0.01088 0.00307 0.00304 0.00253 0.00029 0.00028 0.00013 Total occ. from band 1 to 8 at current k-point: 2.00044 Constructing Sigma_c(iw) for k = 6 Computing the 1-RDM correction for Sc(iw) and k-point: 0.00000 0.00000 0.00000 from band 1 to band 8 Occs. after updating with S_c correct. at k-point: 0.00000 0.00000 0.00000 1.98098 0.00748 0.00250 0.00249 0.00245 0.00024 0.00024 0.00023 Total occ. from band 1 to 8 at current k-point: 1.99659 Total averaged occ. from all k-points: 2.00001 Computing band corrections Delta eik (eV) ----------------------------------------- Band corrections Delta eik = and eik^new = eik^GS + Delta eik ----------------------------------------------------------------------------------------------------------------------------- k-point band eik^GS eik^new Delta eik K[NO] a*K[KS] Vxc[KS] vH[NO] vH[KS] 1 1 -13.494 -22.361 -8.867 -23.715 0.000 -15.021 6.895 7.067 1 2 20.020 26.737 6.717 -5.715 0.000 -12.534 3.803 3.904 1 3 37.903 45.674 7.771 -2.895 0.000 -10.685 0.968 0.986 1 4 37.903 45.676 7.773 -2.894 0.000 -10.685 0.968 0.986 1 5 41.850 48.800 6.949 -1.432 0.000 -8.337 -2.118 -2.163 1 6 42.088 49.025 6.937 -1.237 0.000 -8.122 -1.920 -1.971 1 7 65.684 75.260 9.575 -2.616 0.000 -12.271 3.210 3.290 1 8 77.541 87.082 9.541 -1.883 0.000 -11.466 2.013 2.055 ----------------------------------------------------------------------------------------------------------------------------- k-point band eik^GS eik^new Delta eik K[NO] a*K[KS] Vxc[KS] vH[NO] vH[KS] 2 1 -11.110 -19.362 -8.252 -24.630 0.000 -16.607 9.106 9.335 2 2 14.098 20.169 6.072 -4.556 0.000 -10.661 1.125 1.158 2 3 23.721 30.411 6.689 -2.905 0.000 -9.583 -0.275 -0.286 2 4 40.528 47.715 7.187 -1.760 0.000 -8.929 -0.995 -1.013 2 5 42.660 50.949 8.289 -2.987 0.000 -11.313 1.753 1.789 2 6 57.976 66.182 8.207 -2.011 0.000 -10.238 0.549 0.569 2 7 63.769 72.284 8.515 -1.775 0.000 -10.297 0.279 0.287 2 8 65.601 74.041 8.440 -1.723 0.000 -10.168 0.376 0.381 ----------------------------------------------------------------------------------------------------------------------------- k-point band eik^GS eik^new Delta eik K[NO] a*K[KS] Vxc[KS] vH[NO] vH[KS] 3 1 -8.842 -16.486 -7.643 -25.756 0.000 -18.408 11.613 11.907 3 2 13.077 18.931 5.855 -3.622 0.000 -9.461 -0.416 -0.431 3 3 26.978 33.563 6.585 -1.980 0.000 -8.535 -1.862 -1.891 3 4 32.448 39.960 7.513 -3.209 0.000 -10.742 1.047 1.068 3 5 32.448 39.964 7.517 -3.205 0.000 -10.742 1.047 1.068 3 6 36.662 43.527 6.864 -1.376 0.000 -8.190 -1.843 -1.893 3 7 80.481 89.958 9.477 -1.558 0.000 -11.098 2.174 2.237 3 8 93.508 103.210 9.701 -1.676 0.000 -11.428 1.886 1.936 ----------------------------------------------------------------------------------------------------------------------------- k-point band eik^GS eik^new Delta eik K[NO] a*K[KS] Vxc[KS] vH[NO] vH[KS] 4 1 -7.657 -15.290 -7.633 -25.744 0.000 -18.401 11.517 11.808 4 2 18.408 24.696 6.288 -3.238 0.000 -9.512 -0.356 -0.370 4 3 18.408 24.695 6.287 -3.238 0.000 -9.512 -0.356 -0.370 4 4 20.122 26.311 6.189 -2.415 0.000 -8.565 -1.896 -1.935 4 5 52.392 60.145 7.752 -1.840 0.000 -9.601 0.065 0.074 4 6 57.020 65.848 8.828 -2.542 0.000 -11.410 1.592 1.632 4 7 61.535 69.459 7.925 -1.429 0.000 -9.336 -0.543 -0.562 4 8 61.535 69.456 7.921 -1.432 0.000 -9.336 -0.543 -0.562 ----------------------------------------------------------------------------------------------------------------------------- k-point band eik^GS eik^new Delta eik K[NO] a*K[KS] Vxc[KS] vH[NO] vH[KS] 5 1 -10.515 -18.749 -8.234 -25.183 0.000 -17.198 9.902 10.151 5 2 8.573 13.964 5.391 -3.606 0.000 -8.968 -1.205 -1.233 5 3 33.715 41.277 7.562 -3.112 0.000 -10.722 1.767 1.816 5 4 45.387 54.242 8.855 -3.407 0.000 -12.327 2.999 3.063 5 5 45.387 54.255 8.868 -3.394 0.000 -12.327 2.999 3.063 5 6 52.444 59.766 7.323 -1.136 0.000 -8.415 -1.839 -1.884 5 7 52.444 59.776 7.332 -1.127 0.000 -8.415 -1.839 -1.884 5 8 53.932 60.595 6.663 -0.778 0.000 -7.371 -3.392 -3.462 ----------------------------------------------------------------------------------------------------------------------------- k-point band eik^GS eik^new Delta eik K[NO] a*K[KS] Vxc[KS] vH[NO] vH[KS] 6 1 -17.571 -27.471 -9.901 -23.901 0.000 -14.143 5.709 5.851 6 2 28.181 35.871 7.690 -5.563 0.000 -13.400 5.264 5.412 6 3 50.729 59.966 9.237 -3.261 0.000 -12.568 3.113 3.183 6 4 50.729 59.978 9.250 -3.248 0.000 -12.568 3.113 3.183 6 5 50.729 59.966 9.238 -3.260 0.000 -12.568 3.113 3.183 6 6 57.206 64.803 7.598 -1.179 0.000 -8.742 -1.140 -1.175 6 7 57.206 64.809 7.603 -1.174 0.000 -8.742 -1.140 -1.175 6 8 57.206 64.804 7.598 -1.179 0.000 -8.742 -1.140 -1.175 ----------------------------------------------------------------------------------------------------------------------------- ------------------------------------------------------------------------------------------------- Ekinetic = : 2.07061 Ha , 56.344 eV Evext_l = : -1.34512 Ha , -36.603 eV Evext_nl = : -0.95740 Ha , -26.052 eV Epsp_core = : 0.09412 Ha , 2.561 eV Ehartree = : 0.33596 Ha , 9.142 eV Ex[SD] = : -0.90129 Ha , -24.525 eV Exc[MBB] = : -0.97039 Ha , -26.406 eV Enn = : -1.83394 Ha , -49.904 eV ------------------------------------------------------------------------------------------------- Etot[SD] = : -2.53707 Ha , -69.037 eV Etot[MBB] = : -2.60617 Ha , -70.918 eV Vee[SD] = : -0.56533 Ha , -15.383 eV Vee[MBB] = : -0.63443 Ha , -17.264 eV Density = : 2.00001 Vee[SD] (= Ehartree + Ex[SD]) energy obtained using GW 1-RDM: Vee[MBB] (= Ehartree + Exc[MBB]) energy obtained using GW 1-RDM: ------------------------------------------------------------------------------------------------- == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 5.0000000000E+00 5.0000000000E+00 5.0000000000E+00 Bohr amu 4.00260200E+00 bdgw3 1 8 1 8 1 8 1 8 1 8 1 8 diemac 1.20000000E+01 ecut 8.00000000E+00 Hartree ecuteps1 0.00000000E+00 Hartree ecuteps2 5.00000000E+00 Hartree ecuteps3 0.00000000E+00 Hartree ecutsigx1 0.00000000E+00 Hartree ecutsigx2 0.00000000E+00 Hartree ecutsigx3 8.00000000E+00 Hartree ecutwfn1 0.00000000E+00 Hartree ecutwfn2 8.00000000E+00 Hartree ecutwfn3 8.00000000E+00 Hartree etotal1 -2.6129351140E+00 etotal2 0.0000000000E+00 etotal3 0.0000000000E+00 fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 fcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 fcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 - fftalg 312 getscr1 0 getscr2 0 getscr3 -1 getwfk1 0 getwfk2 -1 getwfk3 -2 gwcalctyp 21 gw1rdm 2 gwrpacorr1 0 gwrpacorr2 1 gwrpacorr3 0 gwgmcorr1 0 gwgmcorr2 1 gwgmcorr3 0 inclvkb1 2 inclvkb2 0 inclvkb3 2 iscf1 15 iscf2 7 iscf3 7 istwfk 0 0 1 0 1 1 ixc 11 ixc_sigma 11 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 kptgw3 -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 1.00000000E+01 P mkmem 6 natom 1 nband 8 ndtset 3 nfreqim1 -1 nfreqim2 120 nfreqim3 -1 ngfft 10 10 10 nkpt 6 nkptgw1 0 nkptgw2 0 nkptgw3 6 nomegasi1 12 nomegasi2 12 nomegasi3 40 npweps1 0 npweps2 15 npweps3 0 npwsigx1 0 npwsigx2 0 npwsigx3 27 npwwfn1 0 npwwfn2 27 npwwfn3 27 nstep 20 nsym 48 ntypat 1 occ 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 optdriver1 0 optdriver2 3 optdriver3 4 prtchkprdm1 0 prtchkprdm2 0 prtchkprdm3 1 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 225 strten1 6.3229920449E-03 6.3229920449E-03 6.3229920449E-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 symsigma 0 toldfe 1.00000000E-06 Hartree typat 1 wtk 0.18750 0.37500 0.09375 0.18750 0.12500 0.03125 xangst 1.3229430215E+00 1.3229430215E+00 1.3229430215E+00 xcart 2.5000000000E+00 2.5000000000E+00 2.5000000000E+00 xred 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 znucl 2.00000 ================================================================================ - 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] Optimized norm-conserving Vanderbilt pseudopotentials. - D.R. Hamann, Phys. Rev. B 88, 085117 (2013). - Comment: Some pseudopotential generated using the ONCVPSP code were used. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#hamann2013 - - [4] ABINIT: Overview, and focus on selected capabilities - J. Chem. Phys. 152, 124102 (2020). - A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet, - J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval, - G.Brunin, D.Caliste, M.Cote, - J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras, - D.R.Hamann, G.Hautier, F.Jollet, G. Jomard, - A.Martin, - H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes, - S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent, - M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze. - Comment: a global overview of ABINIT, with focus on selected capabilities . - Note that a version of this paper, that is not formatted for J. Chem. Phys - is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf . - The licence allows the authors to put it on the Web. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020 - - [5] Recent developments in the ABINIT software package. - Computer Phys. Comm. 205, 106 (2016). - X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt, - C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval - D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro, - B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi, - Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux, - A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins, - M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese, - A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent, - M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor, - B.Xu, A.Zhou, J.W.Zwanziger. - Comment: the fourth generic paper describing the ABINIT project. - Note that a version of this paper, that is not formatted for Computer Phys. Comm. - is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf . - The licence allows the authors to put it on the Web. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016 - - Proc. 0 individual time (sec): cpu= 6.5 wall= 6.5 ================================================================================ Calculation completed. .Delivered 7 WARNINGs and 15 COMMENTs to log file. +Overall time at end (sec) : cpu= 6.5 wall= 6.5