mirror of https://github.com/abinit/abinit.git
896 lines
55 KiB
Plaintext
896 lines
55 KiB
Plaintext
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.Version 6.10.2 of ABINIT
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.(MPI version, prepared for a x86_64_darwin10.8.0_gnu4.4 computer)
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.Copyright (C) 1998-2025 ABINIT group .
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ABINIT comes with ABSOLUTELY NO WARRANTY.
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It is free software, and you are welcome to redistribute it
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under certain conditions (GNU General Public License,
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see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
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ABINIT is a project of the Universite Catholique de Louvain,
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Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
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Please read https://docs.abinit.org/theory/acknowledgments for suggested
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acknowledgments of the ABINIT effort.
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For more information, see https://www.abinit.org .
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.Starting date : Mon 31 Oct 2011.
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- ( at 22h24 )
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- input file -> tmbt_5.in
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- output file -> tmbt_5.outB
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- root for input files -> tmbt_5i
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- root for output files -> tmbt_5o
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Symmetries : space group P3_2 2 1 (#154); Bravais hP (primitive hexag.)
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================================================================================
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Values of the parameters that define the memory need of the present run
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intxc = 0 ionmov = 0 iscf = 7 xclevel = 1
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lmnmax = 2 lnmax = 2 mband = 28 mffmem = 1
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P mgfft = 45 mkmem = 9 mpssoang= 3 mpw = 3282
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mqgrid = 3001 natom = 9 nfft = 72000 nkpt = 9
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nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
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nsym = 6 n1xccc = 2501 ntypat = 2 occopt = 1
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================================================================================
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P This job should need less than 34.931 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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WF disk file : 12.622 Mbytes ; DEN or POT disk file : 0.551 Mbytes.
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================================================================================
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--------------------------------------------------------------------------------
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------------- Echo of variables that govern the present computation ------------
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--------------------------------------------------------------------------------
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-
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- outvars: echo of selected default values
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- accesswff0 = 0 , fftalg0 =112 , wfoptalg0 = 0
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-
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- outvars: echo of global parameters not present in the input file
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- nproc = 1
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-
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-outvars: echo values of preprocessed input variables --------
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acell 9.2843000799E+00 9.2843000799E+00 1.0213270550E+01 Bohr
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amu 2.80855000E+01 1.59994000E+01
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ecut 1.99927569E+01 Hartree
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ecuteps 2.93720858E+00 Hartree
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ecutwfn 1.99927569E+01 Hartree
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inclvkb 2
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irdkss 1
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irdscr 1
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istwfk 1 0 1 0 0 0 0 0 0
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kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 2.50000000E-01 0.00000000E+00
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0.00000000E+00 0.00000000E+00 3.33333333E-01
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2.50000000E-01 0.00000000E+00 3.33333333E-01
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5.00000000E-01 0.00000000E+00 3.33333333E-01
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-2.50000000E-01 0.00000000E+00 3.33333333E-01
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2.50000000E-01 2.50000000E-01 3.33333333E-01
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kptrlen 3.06398116E+01
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kptrlatt 4 0 0 0 4 0 0 0 3
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P mkmem 9
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natom 9
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bs_algorithm 2
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bs_haydock_niter 200
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bs_coupling 0
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bs_haydock_tol 5.00000000E-02
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bs_loband 21
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bs_freq_mesh 0.00000000E+00 7.34986508E-01 3.67493254E-03 Hartree
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mbpt_sciss 1.13922909E-01 Hartree
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nband 28
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ngfft 40 40 45
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nkpt 9
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npweps 211
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npwwfn 3273
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nstep 200
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nsym 6
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ntypat 2
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occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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0.000000 0.000000 0.000000 0.000000
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optdriver 99
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rprim 5.0000000000E-01 -8.6602540378E-01 0.0000000000E+00
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5.0000000000E-01 8.6602540378E-01 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
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spgroup 154
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symrel 1 0 0 0 1 0 0 0 1 1 0 0 -1 -1 0 0 0 -1
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0 1 0 -1 -1 0 0 0 1 0 1 0 1 0 0 0 0 -1
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-1 -1 0 1 0 0 0 0 1 -1 -1 0 0 1 0 0 0 -1
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tnons 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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0.0000000 0.0000000 -0.3333333 0.0000000 0.0000000 -0.3333333
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0.0000000 0.0000000 0.3333333 0.0000000 0.0000000 0.3333333
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typat 1 1 1 2 2 2 2 2 2
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wtk 0.02083 0.12500 0.06250 0.12500 0.04167 0.12500
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0.12500 0.12500 0.25000
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xangst 1.1422818000E+00 -1.9784901142E+00 0.0000000000E+00
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1.1422818000E+00 1.9784901142E+00 3.6030866667E+00
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-2.2845636000E+00 0.0000000000E+00 1.8015433333E+00
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1.6876292400E+00 -6.0843889532E-01 6.4855560000E-01
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-1.3707381600E+00 -1.1573103463E+00 2.4500989333E+00
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-3.1689108000E-01 1.7657492417E+00 4.2516422667E+00
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-3.1689108000E-01 -1.7657492417E+00 -6.4855560000E-01
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1.6876292400E+00 6.0843889532E-01 2.9545310667E+00
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-1.3707381600E+00 1.1573103463E+00 1.1529877333E+00
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xcart 2.1585997686E+00 -3.7388044724E+00 0.0000000000E+00
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2.1585997686E+00 3.7388044724E+00 6.8088470331E+00
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-4.3171995372E+00 0.0000000000E+00 3.4044235165E+00
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3.1891570774E+00 -1.1497828807E+00 1.2255924659E+00
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-2.5903197223E+00 -2.1869996053E+00 4.6300159825E+00
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-5.9883735515E-01 3.3367824861E+00 8.0344394990E+00
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-5.9883735515E-01 -3.3367824861E+00 -1.2255924659E+00
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3.1891570774E+00 1.1497828807E+00 5.5832545671E+00
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-2.5903197223E+00 2.1869996053E+00 2.1788310506E+00
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xred 4.6500000000E-01 0.0000000000E+00 0.0000000000E+00
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0.0000000000E+00 4.6500000000E-01 6.6666666667E-01
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-4.6500000000E-01 -4.6500000000E-01 3.3333333333E-01
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4.1500000000E-01 2.7200000000E-01 1.2000000000E-01
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-1.4300000000E-01 -4.1500000000E-01 4.5333333333E-01
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-2.7200000000E-01 1.4300000000E-01 7.8666666667E-01
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1.4300000000E-01 -2.7200000000E-01 -1.2000000000E-01
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2.7200000000E-01 4.1500000000E-01 5.4666666667E-01
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-4.1500000000E-01 -1.4300000000E-01 2.1333333333E-01
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zcut 3.67493254E-03 Hartree
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znucl 14.00000 8.00000
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================================================================================
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chkinp: Checking input parameters for consistency.
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================================================================================
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== DATASET 1 ==================================================================
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Exchange-correlation functional for the present dataset will be:
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LDA: new Teter (4/93) with spin-polarized option - ixc=1
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Citation for XC functional:
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S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
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Exciton: Calculation of dielectric properties by solving the Bethe-Salpeter equation
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in frequency domain and reciprocal space on a transitions basis set.
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Based on a program developed by L. Reining, V. Olevano, F. Sottile,
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S. Albrecht, and G. Onida. Incorporated in ABINIT by M. Giantomassi.
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.Using double precision arithmetic ; gwpc = 8
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Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
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R(1)= 4.6421500 -8.0404397 0.0000000 G(1)= 0.1077087 -0.0621857 0.0000000
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R(2)= 4.6421500 8.0404397 0.0000000 G(2)= 0.1077087 0.0621857 0.0000000
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R(3)= 0.0000000 0.0000000 10.2132705 G(3)= 0.0000000 0.0000000 0.0979118
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Unit cell volume ucvol= 7.6241917E+02 bohr^3
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Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
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--- Pseudopotential description ------------------------------------------------
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- pspini: atom type 1 psp file is PseudosTM_pwteter/14si.pspnc
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- pspatm: opening atomic psp file PseudosTM_pwteter/14si.pspnc
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- Troullier-Martins psp for element Si Thu Oct 27 17:31:21 EDT 1994
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- 14.00000 4.00000 940714 znucl, zion, pspdat
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1 1 2 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
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0 5.907 14.692 1 2.0872718 l,e99.0,e99.9,nproj,rcpsp
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0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
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1 2.617 4.181 1 2.0872718 l,e99.0,e99.9,nproj,rcpsp
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0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
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2 0.000 0.000 0 2.0872718 l,e99.0,e99.9,nproj,rcpsp
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0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
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1.80626423934776 0.22824404341771 1.17378968127746 rchrg,fchrg,qchrg
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pspatm : epsatm= 1.43386982
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--- l ekb(1:nproj) -->
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0 3.287949
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1 1.849886
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pspatm: atomic psp has been read and splines computed
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- pspini: atom type 2 psp file is PseudosTM_pwteter/8o.pspnc
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- pspatm: opening atomic psp file PseudosTM_pwteter/8o.pspnc
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- Troullier-Martins psp for element O Thu Oct 27 17:29:57 EDT 1994
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- 8.00000 6.00000 940714 znucl, zion, pspdat
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1 1 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
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0 5.480 16.893 1 1.4482335 l,e99.0,e99.9,nproj,rcpsp
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0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
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1 20.911 28.075 0 1.4482335 l,e99.0,e99.9,nproj,rcpsp
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0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
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0.56990156784787 3.95561236318184 0.63894027514378 rchrg,fchrg,qchrg
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pspatm : epsatm= 1.57752239
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--- l ekb(1:nproj) -->
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0 5.670783
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pspatm: atomic psp has been read and splines computed
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6.60803703E+02 ecore*ucvol(ha*bohr**3)
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--------------------------------------------------------------------------------
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==== K-mesh for the wavefunctions ====
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Number of points in the irreducible wedge : 9
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Reduced coordinates and weights :
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1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.02083
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2) 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.12500
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3) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.06250
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4) 2.50000000E-01 2.50000000E-01 0.00000000E+00 0.12500
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5) 0.00000000E+00 0.00000000E+00 3.33333333E-01 0.04167
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6) 2.50000000E-01 0.00000000E+00 3.33333333E-01 0.12500
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7) 5.00000000E-01 0.00000000E+00 3.33333333E-01 0.12500
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8) -2.50000000E-01 0.00000000E+00 3.33333333E-01 0.12500
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9) 2.50000000E-01 2.50000000E-01 3.33333333E-01 0.25000
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Together with 6 symmetry operations and time-reversal symmetry
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yields 48 points in the full Brillouin Zone.
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==== Q-mesh for the screening function ====
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Number of points in the irreducible wedge : 9
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Reduced coordinates and weights :
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1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.02083
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2) 2.50000000E-01 0.00000000E+00 0.00000000E+00 0.12500
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3) 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.06250
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4) 2.50000000E-01 2.50000000E-01 0.00000000E+00 0.12500
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5) 0.00000000E+00 0.00000000E+00 3.33333333E-01 0.04167
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6) 2.50000000E-01 0.00000000E+00 3.33333333E-01 0.12500
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7) 5.00000000E-01 0.00000000E+00 3.33333333E-01 0.12500
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8) -2.50000000E-01 0.00000000E+00 3.33333333E-01 0.12500
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9) 2.50000000E-01 2.50000000E-01 3.33333333E-01 0.25000
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Together with 6 symmetry operations and time-reversal symmetry
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yields 48 points in the full Brillouin Zone.
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setmesh: FFT mesh size selected = 24x 24x 30
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total number of points = 17280
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==== Fundamental parameters for the solution of the Bethe-Salpeter equation: ====
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Algorithm: Haydock technique.
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Dimension of the v, W matrices, npweps = 211
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Cutoff for the wavefunctions, npwwfn = 3273
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Highest empty band included, nband = 28
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Lowest occupied band included, loband = 21
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Number of k-points in the IBZ, nkibz = 9
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Minimum frequency [eV] Emin = 0.00
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Maximum frequency [eV] Emax = 20.00
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Frequency step [eV] dE = 0.10
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Lorentzian broadening [eV] eta = 0.10
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Lowest occupied state 21
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Highest occupied state 24
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Lowest unoccupied state 25
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Highest unoccupied state 28
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Number of valence bands 4
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Number of conduction bands 4
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Number of resonant transitions nreh(1) = 768
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RPA L0 with KS energies and KS wavefunctions
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Scissors operator energy [eV] = 3.10
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Local fields effects (v term) included
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Excitonic effects (W term) included
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Full W_GG' included
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W is read from an external SCR file
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Resonant-only calculation (Hermitian case)
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Calculating epsilon_Macro(q-->0,w), along the following directions:
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q = ( 1.279676 0.000000 0.000000) [r.l.u.]
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q = ( 0.000000 1.279676 0.000000) [r.l.u.]
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q = ( 0.000000 0.000000 1.625492) [r.l.u.]
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q = ( 0.738821 0.738821 0.000000) [r.l.u.]
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q = ( -1.279676 1.279676 0.000000) [r.l.u.]
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q = ( 0.000000 0.000000 1.625492) [r.l.u.]
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k eigenvalues [eV]
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1 -17.77 -16.22 -16.22 -15.56 -15.53 -15.53 -6.53 -6.53 -3.70 -3.59
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-3.44 -3.44 -1.15 -1.15 -0.87 -0.70 0.35 0.35 0.48 0.90
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0.90 1.22 1.64 1.64 7.39 10.84 10.84 11.27
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2 -17.59 -16.43 -16.19 -15.61 -15.56 -15.54 -6.59 -6.13 -3.74 -3.70
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-3.58 -3.14 -1.36 -1.03 -0.83 -0.38 -0.20 0.29 0.38 0.79
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0.91 1.05 1.71 1.80 8.33 10.83 10.86 11.35
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3 -17.27 -16.79 -16.16 -15.64 -15.59 -15.56 -6.67 -5.65 -4.11 -3.65
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-3.64 -2.80 -1.32 -1.13 -0.92 -0.45 -0.26 0.08 0.20 0.78
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0.83 1.11 1.66 1.91 9.77 10.51 11.22 11.26
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4 -17.28 -16.76 -16.19 -15.63 -15.59 -15.56 -6.69 -5.50 -4.39 -3.62
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-3.48 -2.79 -1.27 -1.09 -0.94 -0.35 -0.28 0.09 0.38 0.52
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0.82 1.27 1.65 1.93 9.64 10.95 10.95 11.66
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5 -17.55 -16.97 -15.67 -15.56 -15.55 -15.50 -7.49 -5.14 -4.08 -3.79
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-3.74 -2.95 -1.18 -0.86 -0.78 -0.36 -0.02 0.09 0.25 0.31
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0.76 1.49 1.78 1.86 8.45 10.24 10.72 10.87
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6 -17.40 -16.90 -15.89 -15.61 -15.58 -15.53 -7.08 -5.27 -4.35 -3.65
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-3.42 -3.07 -1.37 -0.99 -0.76 -0.43 -0.12 0.25 0.36 0.61
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0.91 1.27 1.68 1.78 9.14 10.50 10.79 11.09
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7 -17.22 -16.76 -16.27 -15.65 -15.59 -15.55 -6.55 -5.53 -4.51 -3.58
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-3.23 -3.10 -1.39 -1.35 -0.65 -0.41 -0.12 0.20 0.54 0.75
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0.92 1.26 1.37 1.81 10.20 10.65 11.11 11.57
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8 -17.40 -16.89 -15.92 -15.61 -15.56 -15.54 -7.09 -5.28 -4.35 -3.65
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-3.44 -3.03 -1.37 -0.97 -0.74 -0.52 -0.21 0.31 0.49 0.55
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0.94 1.22 1.57 1.90 9.09 10.72 10.86 11.16
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9 -17.21 -16.78 -16.24 -15.64 -15.60 -15.56 -6.55 -5.47 -4.66 -3.55
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-3.26 -3.11 -1.44 -1.18 -0.80 -0.37 -0.08 0.11 0.57 0.76
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0.98 1.14 1.46 1.68 10.06 10.88 11.12 11.60
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test on the normalization of the wavefunctions
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min sum_G |a(n,k,G)| = 0.999691
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max sum_G |a(n,k,G)| = 1.000000
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test on the orthogonalization of the wavefunctions (NB: this is not invariant for degenerate states)
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- min sum_G a(n,k,G)a(n",k,G) = 0.000000
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- max sum_G a(n,k,G)a(n",k,G) = 0.000115
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Number of electrons calculated from density = 47.9944; Expected = 48.0000
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average of density, n = 0.062950
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r_s = 1.5595
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omega_plasma = 24.2022 [eV]
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. Writing resonant excitonic Hamiltonian on file tmbt_5o_BSR; file size= 0.00 [Gb].
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>>> Haydock algorithm converged twice within haydock_tol= 5.00E-02 after 49 iterations.
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>>> Haydock algorithm converged twice within haydock_tol= 5.00E-02 after 49 iterations.
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>>> Haydock algorithm converged twice within haydock_tol= 5.00E-02 after 45 iterations.
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>>> Haydock algorithm converged twice within haydock_tol= 5.00E-02 after 49 iterations.
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>>> Haydock algorithm converged twice within haydock_tol= 5.00E-02 after 49 iterations.
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>>> Haydock algorithm converged twice within haydock_tol= 5.00E-02 after 45 iterations.
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# omega <Im(eps)>
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0.000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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0.100 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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0.200 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001
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0.300 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001
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0.400 0.0002 0.0002 0.0002 0.0002 0.0002 0.0002 0.0002
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0.500 0.0002 0.0002 0.0002 0.0002 0.0002 0.0002 0.0002
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0.600 0.0002 0.0002 0.0002 0.0002 0.0002 0.0002 0.0002
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0.700 0.0003 0.0003 0.0003 0.0003 0.0003 0.0003 0.0003
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0.800 0.0003 0.0003 0.0003 0.0003 0.0003 0.0003 0.0003
|
|
0.900 0.0004 0.0004 0.0004 0.0004 0.0004 0.0004 0.0004
|
|
1.000 0.0004 0.0004 0.0004 0.0004 0.0004 0.0004 0.0004
|
|
1.100 0.0004 0.0004 0.0004 0.0005 0.0004 0.0004 0.0005
|
|
1.200 0.0005 0.0005 0.0005 0.0005 0.0005 0.0005 0.0005
|
|
1.300 0.0005 0.0005 0.0005 0.0005 0.0005 0.0005 0.0005
|
|
1.400 0.0006 0.0006 0.0006 0.0006 0.0006 0.0006 0.0006
|
|
1.500 0.0006 0.0006 0.0006 0.0006 0.0006 0.0006 0.0006
|
|
1.600 0.0007 0.0007 0.0007 0.0007 0.0007 0.0006 0.0007
|
|
1.700 0.0007 0.0007 0.0007 0.0007 0.0007 0.0007 0.0007
|
|
1.800 0.0008 0.0007 0.0007 0.0008 0.0007 0.0007 0.0008
|
|
1.900 0.0008 0.0008 0.0008 0.0008 0.0008 0.0008 0.0008
|
|
2.000 0.0009 0.0008 0.0008 0.0009 0.0008 0.0008 0.0009
|
|
2.100 0.0009 0.0009 0.0009 0.0009 0.0009 0.0009 0.0009
|
|
2.200 0.0010 0.0009 0.0009 0.0010 0.0009 0.0009 0.0010
|
|
2.300 0.0010 0.0010 0.0010 0.0010 0.0010 0.0010 0.0010
|
|
2.400 0.0011 0.0010 0.0010 0.0011 0.0010 0.0010 0.0011
|
|
2.500 0.0011 0.0011 0.0011 0.0011 0.0011 0.0011 0.0011
|
|
2.600 0.0012 0.0011 0.0012 0.0012 0.0012 0.0011 0.0012
|
|
2.700 0.0012 0.0012 0.0012 0.0013 0.0012 0.0012 0.0013
|
|
2.800 0.0013 0.0013 0.0013 0.0013 0.0013 0.0013 0.0013
|
|
2.900 0.0013 0.0013 0.0013 0.0014 0.0013 0.0013 0.0014
|
|
3.000 0.0014 0.0014 0.0014 0.0015 0.0014 0.0014 0.0015
|
|
3.100 0.0015 0.0014 0.0015 0.0015 0.0015 0.0014 0.0015
|
|
3.200 0.0015 0.0015 0.0015 0.0016 0.0015 0.0015 0.0016
|
|
3.300 0.0016 0.0016 0.0016 0.0017 0.0016 0.0016 0.0017
|
|
3.400 0.0017 0.0017 0.0017 0.0017 0.0017 0.0016 0.0017
|
|
3.500 0.0018 0.0017 0.0017 0.0018 0.0017 0.0017 0.0018
|
|
3.600 0.0018 0.0018 0.0018 0.0019 0.0018 0.0018 0.0019
|
|
3.700 0.0019 0.0019 0.0019 0.0020 0.0019 0.0019 0.0020
|
|
3.800 0.0020 0.0020 0.0020 0.0021 0.0020 0.0019 0.0021
|
|
3.900 0.0021 0.0020 0.0021 0.0021 0.0021 0.0020 0.0021
|
|
4.000 0.0022 0.0021 0.0021 0.0022 0.0021 0.0021 0.0022
|
|
4.100 0.0023 0.0022 0.0022 0.0023 0.0022 0.0022 0.0023
|
|
4.200 0.0024 0.0023 0.0023 0.0024 0.0023 0.0023 0.0024
|
|
4.300 0.0025 0.0024 0.0024 0.0025 0.0024 0.0024 0.0025
|
|
4.400 0.0026 0.0025 0.0025 0.0027 0.0025 0.0025 0.0027
|
|
4.500 0.0027 0.0026 0.0027 0.0028 0.0027 0.0026 0.0028
|
|
4.600 0.0028 0.0027 0.0028 0.0029 0.0028 0.0027 0.0029
|
|
4.700 0.0029 0.0029 0.0029 0.0030 0.0029 0.0028 0.0030
|
|
4.800 0.0031 0.0030 0.0030 0.0032 0.0030 0.0030 0.0032
|
|
4.900 0.0032 0.0031 0.0031 0.0033 0.0032 0.0031 0.0033
|
|
5.000 0.0033 0.0033 0.0033 0.0035 0.0033 0.0032 0.0035
|
|
5.100 0.0035 0.0034 0.0034 0.0036 0.0034 0.0034 0.0036
|
|
5.200 0.0036 0.0036 0.0036 0.0038 0.0036 0.0035 0.0038
|
|
5.300 0.0038 0.0037 0.0038 0.0040 0.0038 0.0037 0.0040
|
|
5.400 0.0040 0.0039 0.0039 0.0041 0.0039 0.0039 0.0041
|
|
5.500 0.0042 0.0041 0.0041 0.0043 0.0041 0.0041 0.0043
|
|
5.600 0.0044 0.0043 0.0043 0.0045 0.0043 0.0043 0.0045
|
|
5.700 0.0046 0.0045 0.0045 0.0048 0.0045 0.0045 0.0048
|
|
5.800 0.0048 0.0047 0.0048 0.0050 0.0048 0.0047 0.0050
|
|
5.900 0.0051 0.0050 0.0050 0.0053 0.0050 0.0049 0.0053
|
|
6.000 0.0053 0.0052 0.0053 0.0055 0.0053 0.0052 0.0055
|
|
6.100 0.0056 0.0055 0.0056 0.0058 0.0056 0.0055 0.0058
|
|
6.200 0.0059 0.0058 0.0059 0.0062 0.0059 0.0058 0.0062
|
|
6.300 0.0063 0.0061 0.0062 0.0065 0.0062 0.0061 0.0065
|
|
6.400 0.0066 0.0065 0.0066 0.0069 0.0066 0.0064 0.0069
|
|
6.500 0.0070 0.0069 0.0070 0.0073 0.0070 0.0068 0.0073
|
|
6.600 0.0074 0.0073 0.0074 0.0077 0.0074 0.0072 0.0077
|
|
6.700 0.0079 0.0078 0.0079 0.0081 0.0079 0.0077 0.0081
|
|
6.800 0.0084 0.0083 0.0084 0.0087 0.0084 0.0082 0.0087
|
|
6.900 0.0090 0.0089 0.0090 0.0092 0.0090 0.0088 0.0092
|
|
7.000 0.0097 0.0096 0.0097 0.0098 0.0097 0.0094 0.0098
|
|
7.100 0.0104 0.0103 0.0105 0.0105 0.0105 0.0102 0.0105
|
|
7.200 0.0113 0.0113 0.0114 0.0112 0.0114 0.0111 0.0112
|
|
7.300 0.0123 0.0124 0.0126 0.0121 0.0126 0.0122 0.0121
|
|
7.400 0.0137 0.0140 0.0142 0.0130 0.0142 0.0138 0.0130
|
|
7.500 0.0156 0.0163 0.0166 0.0140 0.0166 0.0160 0.0140
|
|
7.600 0.0188 0.0205 0.0208 0.0152 0.0208 0.0202 0.0152
|
|
7.700 0.0260 0.0306 0.0310 0.0165 0.0310 0.0302 0.0165
|
|
7.800 0.0424 0.0545 0.0548 0.0180 0.0549 0.0539 0.0180
|
|
7.900 0.0370 0.0454 0.0460 0.0198 0.0460 0.0448 0.0198
|
|
8.000 0.0283 0.0311 0.0322 0.0218 0.0321 0.0304 0.0218
|
|
8.100 0.0276 0.0288 0.0305 0.0242 0.0303 0.0279 0.0242
|
|
8.200 0.0306 0.0314 0.0342 0.0271 0.0338 0.0299 0.0271
|
|
8.300 0.0374 0.0389 0.0445 0.0308 0.0435 0.0362 0.0308
|
|
8.400 0.0540 0.0586 0.0722 0.0356 0.0697 0.0524 0.0356
|
|
8.500 0.0725 0.0793 0.1032 0.0426 0.0988 0.0685 0.0426
|
|
8.600 0.0651 0.0664 0.0779 0.0548 0.0759 0.0609 0.0548
|
|
8.700 0.0777 0.0725 0.0822 0.0815 0.0805 0.0679 0.0815
|
|
8.800 0.1095 0.1102 0.1277 0.0962 0.1246 0.1022 0.0962
|
|
8.900 0.1627 0.1862 0.2249 0.0892 0.2177 0.1692 0.0892
|
|
9.000 0.1498 0.1668 0.1887 0.1008 0.1847 0.1569 0.1008
|
|
9.100 0.1330 0.1351 0.1413 0.1247 0.1404 0.1317 0.1247
|
|
9.200 0.1646 0.1594 0.1610 0.1744 0.1611 0.1575 0.1744
|
|
9.300 0.2720 0.2670 0.2647 0.2844 0.2659 0.2658 0.2844
|
|
9.400 0.4403 0.3783 0.3644 0.5746 0.3678 0.3818 0.5746
|
|
9.500 0.6270 0.4656 0.4427 0.9660 0.4475 0.4743 0.9660
|
|
9.600 0.8226 0.6605 0.6431 1.1590 0.6477 0.6663 1.1590
|
|
9.700 0.9851 0.9222 0.9076 1.1220 0.9139 0.9227 1.1220
|
|
9.800 0.7597 0.7001 0.6955 0.8830 0.7002 0.6962 0.8830
|
|
9.900 0.6092 0.5326 0.5288 0.7667 0.5322 0.5284 0.7667
|
|
10.000 0.6698 0.4842 0.4852 1.0418 0.4855 0.4805 1.0418
|
|
10.100 0.7767 0.6113 0.6103 1.1101 0.6129 0.6057 1.1101
|
|
10.200 1.2394 0.9745 0.9703 1.7769 0.9770 0.9608 1.7769
|
|
10.300 2.4798 1.8076 1.8122 3.8300 1.8171 1.7818 3.8300
|
|
10.400 3.3754 2.9970 3.0033 4.1363 3.0080 2.9718 4.1363
|
|
10.500 2.3915 2.4815 2.4713 2.2207 2.4813 2.4734 2.2207
|
|
10.600 1.6894 1.7982 1.7886 1.4859 1.8007 1.7771 1.4859
|
|
10.700 1.6379 1.7205 1.7259 1.4831 1.7332 1.6819 1.4831
|
|
10.800 1.9149 2.1134 2.1084 1.5319 2.1198 2.0837 1.5319
|
|
10.900 1.7024 1.8591 1.8463 1.3943 1.8507 1.8697 1.3943
|
|
11.000 1.3695 1.5968 1.5989 0.9101 1.5939 1.6072 0.9101
|
|
11.100 1.1776 1.3781 1.3850 0.7697 1.3788 1.3845 0.7697
|
|
11.200 0.9219 1.0698 1.0642 0.6302 1.0677 1.0694 0.6302
|
|
11.300 0.8541 0.9496 0.9475 0.6649 0.9486 0.9491 0.6649
|
|
11.400 0.8262 0.8956 0.8995 0.6841 0.8963 0.8976 0.6841
|
|
11.500 0.8791 0.9197 0.9158 0.8018 0.9187 0.9170 0.8018
|
|
11.600 0.9391 1.0447 1.0384 0.7337 1.0427 1.0414 0.7337
|
|
11.700 0.8505 0.9784 0.9779 0.5964 0.9785 0.9756 0.5964
|
|
11.800 0.8660 1.0293 1.0310 0.5389 1.0299 1.0283 0.5389
|
|
11.900 0.8384 0.9650 0.9640 0.5850 0.9636 0.9680 0.5850
|
|
12.000 0.6745 0.7453 0.7440 0.5300 0.7414 0.7561 0.5300
|
|
12.100 0.4467 0.5131 0.5126 0.3108 0.5098 0.5228 0.3108
|
|
12.200 0.3893 0.4718 0.4714 0.2239 0.4708 0.4738 0.2239
|
|
12.300 0.3218 0.3738 0.3734 0.2183 0.3736 0.3732 0.2183
|
|
12.400 0.2913 0.3162 0.3154 0.2426 0.3159 0.3151 0.2426
|
|
12.500 0.2590 0.3001 0.2993 0.1775 0.2994 0.3004 0.1775
|
|
12.600 0.1975 0.2328 0.2309 0.1289 0.2319 0.2317 0.1289
|
|
12.700 0.1644 0.1958 0.1926 0.1056 0.1949 0.1921 0.1056
|
|
12.800 0.1531 0.1786 0.1776 0.1032 0.1782 0.1777 0.1032
|
|
12.900 0.1333 0.1621 0.1619 0.0758 0.1619 0.1623 0.0758
|
|
13.000 0.1016 0.1249 0.1248 0.0550 0.1248 0.1250 0.0550
|
|
13.100 0.0613 0.0732 0.0731 0.0377 0.0731 0.0732 0.0377
|
|
13.200 0.0450 0.0529 0.0528 0.0293 0.0528 0.0529 0.0293
|
|
13.300 0.0344 0.0394 0.0393 0.0246 0.0393 0.0393 0.0246
|
|
13.400 0.0282 0.0317 0.0316 0.0213 0.0316 0.0316 0.0213
|
|
13.500 0.0242 0.0268 0.0268 0.0189 0.0268 0.0268 0.0189
|
|
13.600 0.0212 0.0234 0.0233 0.0170 0.0233 0.0233 0.0170
|
|
13.700 0.0189 0.0207 0.0207 0.0154 0.0207 0.0207 0.0154
|
|
13.800 0.0171 0.0186 0.0186 0.0141 0.0186 0.0185 0.0141
|
|
13.900 0.0155 0.0168 0.0168 0.0130 0.0168 0.0168 0.0130
|
|
14.000 0.0142 0.0154 0.0153 0.0120 0.0154 0.0153 0.0120
|
|
14.100 0.0131 0.0141 0.0141 0.0111 0.0141 0.0141 0.0111
|
|
14.200 0.0121 0.0130 0.0130 0.0104 0.0130 0.0130 0.0104
|
|
14.300 0.0113 0.0120 0.0120 0.0097 0.0120 0.0120 0.0097
|
|
14.400 0.0105 0.0112 0.0112 0.0091 0.0112 0.0112 0.0091
|
|
14.500 0.0098 0.0104 0.0104 0.0085 0.0105 0.0104 0.0085
|
|
14.600 0.0092 0.0098 0.0098 0.0080 0.0098 0.0097 0.0080
|
|
14.700 0.0086 0.0092 0.0092 0.0076 0.0092 0.0091 0.0076
|
|
14.800 0.0081 0.0086 0.0086 0.0072 0.0086 0.0086 0.0072
|
|
14.900 0.0077 0.0081 0.0081 0.0068 0.0081 0.0081 0.0068
|
|
15.000 0.0073 0.0077 0.0077 0.0064 0.0077 0.0076 0.0064
|
|
15.100 0.0069 0.0073 0.0072 0.0061 0.0073 0.0072 0.0061
|
|
15.200 0.0065 0.0069 0.0069 0.0058 0.0069 0.0069 0.0058
|
|
15.300 0.0062 0.0065 0.0065 0.0055 0.0065 0.0065 0.0055
|
|
15.400 0.0059 0.0062 0.0062 0.0053 0.0062 0.0062 0.0053
|
|
15.500 0.0056 0.0059 0.0059 0.0051 0.0059 0.0059 0.0051
|
|
15.600 0.0054 0.0056 0.0056 0.0048 0.0056 0.0056 0.0048
|
|
15.700 0.0051 0.0054 0.0054 0.0046 0.0054 0.0053 0.0046
|
|
15.800 0.0049 0.0051 0.0051 0.0044 0.0051 0.0051 0.0044
|
|
15.900 0.0047 0.0049 0.0049 0.0042 0.0049 0.0049 0.0042
|
|
16.000 0.0045 0.0047 0.0047 0.0041 0.0047 0.0047 0.0041
|
|
16.100 0.0043 0.0045 0.0045 0.0039 0.0045 0.0045 0.0039
|
|
16.200 0.0041 0.0043 0.0043 0.0038 0.0043 0.0043 0.0038
|
|
16.300 0.0040 0.0041 0.0041 0.0036 0.0041 0.0041 0.0036
|
|
16.400 0.0038 0.0040 0.0040 0.0035 0.0040 0.0040 0.0035
|
|
16.500 0.0037 0.0038 0.0038 0.0034 0.0038 0.0038 0.0034
|
|
16.600 0.0035 0.0037 0.0037 0.0032 0.0037 0.0037 0.0032
|
|
16.700 0.0034 0.0035 0.0035 0.0031 0.0035 0.0035 0.0031
|
|
16.800 0.0033 0.0034 0.0034 0.0030 0.0034 0.0034 0.0030
|
|
16.900 0.0032 0.0033 0.0033 0.0029 0.0033 0.0033 0.0029
|
|
17.000 0.0030 0.0032 0.0032 0.0028 0.0032 0.0032 0.0028
|
|
17.100 0.0029 0.0031 0.0031 0.0027 0.0031 0.0030 0.0027
|
|
17.200 0.0028 0.0030 0.0030 0.0026 0.0030 0.0029 0.0026
|
|
17.300 0.0027 0.0029 0.0029 0.0025 0.0029 0.0028 0.0025
|
|
17.400 0.0027 0.0028 0.0028 0.0025 0.0028 0.0027 0.0025
|
|
17.500 0.0026 0.0027 0.0027 0.0024 0.0027 0.0027 0.0024
|
|
17.600 0.0025 0.0026 0.0026 0.0023 0.0026 0.0026 0.0023
|
|
17.700 0.0024 0.0025 0.0025 0.0022 0.0025 0.0025 0.0022
|
|
17.800 0.0023 0.0024 0.0024 0.0022 0.0024 0.0024 0.0022
|
|
17.900 0.0023 0.0024 0.0023 0.0021 0.0024 0.0023 0.0021
|
|
18.000 0.0022 0.0023 0.0023 0.0021 0.0023 0.0023 0.0021
|
|
18.100 0.0021 0.0022 0.0022 0.0020 0.0022 0.0022 0.0020
|
|
18.200 0.0021 0.0021 0.0021 0.0019 0.0021 0.0021 0.0019
|
|
18.300 0.0020 0.0021 0.0021 0.0019 0.0021 0.0021 0.0019
|
|
18.400 0.0020 0.0020 0.0020 0.0018 0.0020 0.0020 0.0018
|
|
18.500 0.0019 0.0020 0.0020 0.0018 0.0020 0.0020 0.0018
|
|
18.600 0.0019 0.0019 0.0019 0.0017 0.0019 0.0019 0.0017
|
|
18.700 0.0018 0.0019 0.0019 0.0017 0.0019 0.0019 0.0017
|
|
18.800 0.0018 0.0018 0.0018 0.0016 0.0018 0.0018 0.0016
|
|
18.900 0.0017 0.0018 0.0018 0.0016 0.0018 0.0018 0.0016
|
|
19.000 0.0017 0.0017 0.0017 0.0016 0.0017 0.0017 0.0016
|
|
19.100 0.0016 0.0017 0.0017 0.0015 0.0017 0.0017 0.0015
|
|
19.200 0.0016 0.0016 0.0016 0.0015 0.0016 0.0016 0.0015
|
|
19.300 0.0015 0.0016 0.0016 0.0014 0.0016 0.0016 0.0014
|
|
19.400 0.0015 0.0015 0.0015 0.0014 0.0015 0.0015 0.0014
|
|
19.500 0.0015 0.0015 0.0015 0.0014 0.0015 0.0015 0.0014
|
|
19.600 0.0014 0.0015 0.0015 0.0013 0.0015 0.0015 0.0013
|
|
19.700 0.0014 0.0014 0.0014 0.0013 0.0014 0.0014 0.0013
|
|
19.800 0.0014 0.0014 0.0014 0.0013 0.0014 0.0014 0.0013
|
|
19.900 0.0013 0.0014 0.0014 0.0012 0.0014 0.0014 0.0012
|
|
20.000 0.0013 0.0013 0.0013 0.0012 0.0013 0.0013 0.0012
|
|
# omega <Re(eps)>
|
|
0.000 1.2224 1.2224 1.2228 1.2226 1.2231 1.2210 1.2226
|
|
0.100 1.2224 1.2224 1.2229 1.2226 1.2231 1.2210 1.2226
|
|
0.200 1.2225 1.2224 1.2229 1.2227 1.2232 1.2211 1.2227
|
|
0.300 1.2226 1.2225 1.2230 1.2228 1.2233 1.2212 1.2228
|
|
0.400 1.2227 1.2227 1.2231 1.2229 1.2234 1.2213 1.2229
|
|
0.500 1.2229 1.2228 1.2233 1.2231 1.2236 1.2215 1.2231
|
|
0.600 1.2231 1.2231 1.2235 1.2233 1.2238 1.2217 1.2233
|
|
0.700 1.2234 1.2233 1.2238 1.2236 1.2241 1.2219 1.2236
|
|
0.800 1.2237 1.2236 1.2241 1.2239 1.2244 1.2222 1.2239
|
|
0.900 1.2240 1.2239 1.2244 1.2243 1.2247 1.2226 1.2243
|
|
1.000 1.2244 1.2243 1.2248 1.2246 1.2251 1.2229 1.2246
|
|
1.100 1.2248 1.2247 1.2252 1.2251 1.2255 1.2234 1.2251
|
|
1.200 1.2253 1.2252 1.2257 1.2256 1.2260 1.2238 1.2256
|
|
1.300 1.2258 1.2257 1.2262 1.2261 1.2265 1.2243 1.2261
|
|
1.400 1.2264 1.2262 1.2267 1.2266 1.2270 1.2248 1.2266
|
|
1.500 1.2270 1.2268 1.2273 1.2273 1.2276 1.2254 1.2273
|
|
1.600 1.2276 1.2275 1.2280 1.2279 1.2283 1.2261 1.2279
|
|
1.700 1.2283 1.2281 1.2286 1.2286 1.2289 1.2267 1.2286
|
|
1.800 1.2290 1.2289 1.2294 1.2294 1.2297 1.2274 1.2294
|
|
1.900 1.2298 1.2296 1.2301 1.2302 1.2304 1.2282 1.2302
|
|
2.000 1.2306 1.2304 1.2310 1.2310 1.2313 1.2290 1.2310
|
|
2.100 1.2315 1.2313 1.2318 1.2319 1.2321 1.2299 1.2319
|
|
2.200 1.2324 1.2322 1.2327 1.2329 1.2330 1.2308 1.2329
|
|
2.300 1.2334 1.2332 1.2337 1.2339 1.2340 1.2317 1.2339
|
|
2.400 1.2344 1.2342 1.2347 1.2349 1.2350 1.2327 1.2349
|
|
2.500 1.2355 1.2353 1.2358 1.2361 1.2361 1.2338 1.2361
|
|
2.600 1.2367 1.2364 1.2369 1.2372 1.2372 1.2349 1.2372
|
|
2.700 1.2378 1.2376 1.2381 1.2385 1.2384 1.2361 1.2385
|
|
2.800 1.2391 1.2388 1.2394 1.2398 1.2397 1.2373 1.2398
|
|
2.900 1.2404 1.2401 1.2407 1.2411 1.2410 1.2386 1.2411
|
|
3.000 1.2418 1.2414 1.2420 1.2425 1.2423 1.2399 1.2425
|
|
3.100 1.2432 1.2429 1.2434 1.2440 1.2438 1.2413 1.2440
|
|
3.200 1.2447 1.2443 1.2449 1.2456 1.2452 1.2428 1.2456
|
|
3.300 1.2463 1.2459 1.2465 1.2472 1.2468 1.2443 1.2472
|
|
3.400 1.2480 1.2475 1.2481 1.2489 1.2484 1.2459 1.2489
|
|
3.500 1.2497 1.2492 1.2498 1.2506 1.2501 1.2476 1.2506
|
|
3.600 1.2515 1.2510 1.2516 1.2525 1.2519 1.2494 1.2525
|
|
3.700 1.2533 1.2528 1.2534 1.2544 1.2537 1.2512 1.2544
|
|
3.800 1.2553 1.2547 1.2554 1.2564 1.2557 1.2531 1.2564
|
|
3.900 1.2573 1.2567 1.2574 1.2585 1.2577 1.2551 1.2585
|
|
4.000 1.2594 1.2588 1.2595 1.2607 1.2598 1.2571 1.2607
|
|
4.100 1.2617 1.2610 1.2617 1.2630 1.2620 1.2593 1.2630
|
|
4.200 1.2640 1.2632 1.2639 1.2654 1.2643 1.2616 1.2654
|
|
4.300 1.2664 1.2656 1.2663 1.2679 1.2667 1.2639 1.2679
|
|
4.400 1.2689 1.2681 1.2688 1.2705 1.2691 1.2664 1.2705
|
|
4.500 1.2715 1.2707 1.2714 1.2732 1.2717 1.2689 1.2732
|
|
4.600 1.2743 1.2734 1.2741 1.2760 1.2744 1.2716 1.2760
|
|
4.700 1.2771 1.2762 1.2769 1.2790 1.2773 1.2744 1.2790
|
|
4.800 1.2801 1.2791 1.2799 1.2821 1.2802 1.2773 1.2821
|
|
4.900 1.2832 1.2821 1.2830 1.2853 1.2833 1.2803 1.2853
|
|
5.000 1.2865 1.2853 1.2862 1.2887 1.2865 1.2835 1.2887
|
|
5.100 1.2899 1.2887 1.2895 1.2922 1.2899 1.2868 1.2922
|
|
5.200 1.2934 1.2922 1.2931 1.2959 1.2934 1.2902 1.2959
|
|
5.300 1.2972 1.2958 1.2967 1.2998 1.2971 1.2939 1.2998
|
|
5.400 1.3011 1.2996 1.3006 1.3038 1.3009 1.2976 1.3038
|
|
5.500 1.3052 1.3036 1.3046 1.3080 1.3050 1.3016 1.3080
|
|
5.600 1.3094 1.3078 1.3088 1.3125 1.3092 1.3058 1.3125
|
|
5.700 1.3139 1.3122 1.3133 1.3171 1.3136 1.3101 1.3171
|
|
5.800 1.3186 1.3169 1.3179 1.3220 1.3183 1.3147 1.3220
|
|
5.900 1.3236 1.3217 1.3228 1.3271 1.3232 1.3195 1.3271
|
|
6.000 1.3288 1.3268 1.3280 1.3325 1.3283 1.3245 1.3325
|
|
6.100 1.3343 1.3322 1.3334 1.3382 1.3338 1.3298 1.3382
|
|
6.200 1.3400 1.3378 1.3391 1.3442 1.3395 1.3354 1.3442
|
|
6.300 1.3461 1.3438 1.3451 1.3505 1.3455 1.3413 1.3505
|
|
6.400 1.3526 1.3501 1.3515 1.3572 1.3519 1.3476 1.3572
|
|
6.500 1.3594 1.3568 1.3582 1.3642 1.3586 1.3542 1.3642
|
|
6.600 1.3666 1.3638 1.3654 1.3717 1.3658 1.3612 1.3717
|
|
6.700 1.3742 1.3714 1.3730 1.3796 1.3734 1.3686 1.3796
|
|
6.800 1.3824 1.3794 1.3811 1.3879 1.3815 1.3765 1.3879
|
|
6.900 1.3911 1.3879 1.3898 1.3969 1.3902 1.3850 1.3969
|
|
7.000 1.4004 1.3971 1.3991 1.4064 1.3995 1.3941 1.4064
|
|
7.100 1.4104 1.4070 1.4091 1.4165 1.4095 1.4038 1.4165
|
|
7.200 1.4212 1.4177 1.4200 1.4273 1.4204 1.4144 1.4273
|
|
7.300 1.4329 1.4294 1.4319 1.4389 1.4323 1.4259 1.4389
|
|
7.400 1.4457 1.4424 1.4451 1.4514 1.4454 1.4387 1.4514
|
|
7.500 1.4600 1.4570 1.4600 1.4649 1.4603 1.4531 1.4649
|
|
7.600 1.4762 1.4739 1.4772 1.4794 1.4775 1.4698 1.4794
|
|
7.700 1.4944 1.4932 1.4969 1.4952 1.4971 1.4887 1.4952
|
|
7.800 1.5047 1.4998 1.5041 1.5123 1.5043 1.4951 1.5123
|
|
7.900 1.5028 1.4873 1.4926 1.5311 1.4925 1.4824 1.5311
|
|
8.000 1.5239 1.5084 1.5146 1.5517 1.5143 1.5029 1.5517
|
|
8.100 1.5494 1.5348 1.5423 1.5746 1.5419 1.5286 1.5746
|
|
8.200 1.5772 1.5630 1.5724 1.6000 1.5717 1.5558 1.6000
|
|
8.300 1.6084 1.5946 1.6069 1.6286 1.6057 1.5859 1.6286
|
|
8.400 1.6415 1.6271 1.6420 1.6612 1.6404 1.6171 1.6612
|
|
8.500 1.6549 1.6328 1.6349 1.6989 1.6356 1.6284 1.6989
|
|
8.600 1.6859 1.6594 1.6553 1.7431 1.6573 1.6575 1.7431
|
|
8.700 1.7377 1.7123 1.7149 1.7881 1.7157 1.7072 1.7881
|
|
8.800 1.7859 1.7726 1.7805 1.8084 1.7804 1.7650 1.8084
|
|
8.900 1.8085 1.7805 1.7792 1.8669 1.7809 1.7766 1.8669
|
|
9.000 1.8133 1.7591 1.7264 1.9459 1.7343 1.7680 1.9459
|
|
9.100 1.8941 1.8276 1.8009 2.0473 1.8079 1.8335 2.0473
|
|
9.200 2.0139 1.9399 1.9161 2.1804 1.9227 1.9439 2.1804
|
|
9.300 2.1482 2.0520 2.0270 2.3603 2.0340 2.0559 2.3603
|
|
9.400 2.2100 2.0489 2.0245 2.5511 2.0311 2.0534 2.5511
|
|
9.500 2.2212 2.1357 2.1252 2.4017 2.1291 2.1340 2.4017
|
|
9.600 2.1929 2.1673 2.1689 2.2457 2.1702 2.1596 2.2457
|
|
9.700 1.9344 1.9647 1.9802 1.8652 1.9771 1.9544 1.8652
|
|
9.800 1.7570 1.7197 1.7293 1.8265 1.7279 1.7121 1.8265
|
|
9.900 1.9622 1.8777 1.8781 2.1335 1.8817 1.8689 2.1335
|
|
10.000 2.1899 2.0998 2.0987 2.3745 2.1028 2.0893 2.3745
|
|
10.100 2.4834 2.4348 2.4363 2.5842 2.4395 2.4218 2.5842
|
|
10.200 2.9631 2.8151 2.8105 3.2685 2.8193 2.7964 3.2685
|
|
10.300 3.0014 3.0180 3.0114 2.9785 3.0198 3.0020 2.9785
|
|
10.400 1.4589 2.0961 2.1091 0.1699 2.0958 2.1126 0.1699
|
|
10.500 0.4059 0.9385 0.9498 -0.6695 0.9417 0.9443 -0.6695
|
|
10.600 0.5625 0.8570 0.8393 -0.0087 0.8536 0.8427 -0.0087
|
|
10.700 0.7623 1.0641 1.0524 0.1669 1.0565 1.0670 0.1669
|
|
10.800 0.5998 0.8225 0.8410 0.1252 0.8150 0.8699 0.1252
|
|
10.900 0.2657 0.4503 0.4544 -0.1182 0.4425 0.4832 -0.1182
|
|
11.000 0.1343 0.2853 0.2754 -0.1642 0.2781 0.2954 -0.1642
|
|
11.100 0.0537 0.0626 0.0655 0.0322 0.0618 0.0676 0.0322
|
|
11.200 0.2001 0.2008 0.2035 0.1953 0.2005 0.2049 0.1953
|
|
11.300 0.3097 0.3197 0.3137 0.2920 0.3151 0.3257 0.2920
|
|
11.400 0.3595 0.3464 0.3456 0.3851 0.3443 0.3502 0.3851
|
|
11.500 0.4636 0.5042 0.5070 0.3795 0.5041 0.5071 0.3795
|
|
11.600 0.3685 0.4609 0.4579 0.1840 0.4578 0.4665 0.1840
|
|
11.700 0.2745 0.3255 0.3226 0.1722 0.3221 0.3325 0.1722
|
|
11.800 0.2534 0.2444 0.2475 0.2657 0.2424 0.2550 0.2657
|
|
11.900 0.1521 0.0866 0.0910 0.2766 0.0852 0.0969 0.2766
|
|
12.000 -0.0057 -0.0526 -0.0512 0.0841 -0.0549 -0.0435 0.0841
|
|
12.100 0.0575 0.0314 0.0301 0.1114 0.0315 0.0291 0.1114
|
|
12.200 0.1492 0.1090 0.1076 0.2317 0.1094 0.1055 0.2317
|
|
12.300 0.1799 0.1104 0.1096 0.3198 0.1102 0.1093 0.3198
|
|
12.400 0.2450 0.2065 0.2060 0.3224 0.2059 0.2071 0.3224
|
|
12.500 0.2453 0.2096 0.2089 0.3173 0.2090 0.2098 0.3173
|
|
12.600 0.2870 0.2522 0.2509 0.3580 0.2518 0.2510 0.3580
|
|
12.700 0.3321 0.2927 0.2936 0.4096 0.2928 0.2943 0.4096
|
|
12.800 0.3653 0.3311 0.3334 0.4304 0.3313 0.3350 0.4304
|
|
12.900 0.3887 0.3559 0.3571 0.4524 0.3559 0.3583 0.4524
|
|
13.000 0.3944 0.3511 0.3519 0.4796 0.3510 0.3530 0.4796
|
|
13.100 0.4344 0.3950 0.3957 0.5121 0.3948 0.3967 0.5121
|
|
13.200 0.4747 0.4403 0.4408 0.5426 0.4401 0.4419 0.5426
|
|
13.300 0.5087 0.4783 0.4788 0.5685 0.4781 0.4799 0.5685
|
|
13.400 0.5384 0.5117 0.5121 0.5910 0.5115 0.5132 0.5910
|
|
13.500 0.5640 0.5401 0.5405 0.6108 0.5399 0.5416 0.6108
|
|
13.600 0.5863 0.5648 0.5651 0.6286 0.5645 0.5662 0.6286
|
|
13.700 0.6061 0.5865 0.5868 0.6447 0.5862 0.5879 0.6447
|
|
13.800 0.6240 0.6060 0.6062 0.6593 0.6057 0.6073 0.6593
|
|
13.900 0.6402 0.6236 0.6238 0.6728 0.6233 0.6249 0.6728
|
|
14.000 0.6550 0.6396 0.6397 0.6852 0.6393 0.6408 0.6852
|
|
14.100 0.6686 0.6542 0.6544 0.6967 0.6539 0.6555 0.6967
|
|
14.200 0.6811 0.6677 0.6679 0.7074 0.6674 0.6689 0.7074
|
|
14.300 0.6928 0.6802 0.6803 0.7174 0.6799 0.6814 0.7174
|
|
14.400 0.7036 0.6918 0.6919 0.7268 0.6915 0.6929 0.7268
|
|
14.500 0.7137 0.7026 0.7027 0.7356 0.7023 0.7037 0.7356
|
|
14.600 0.7232 0.7126 0.7127 0.7438 0.7123 0.7137 0.7438
|
|
14.700 0.7321 0.7221 0.7222 0.7516 0.7218 0.7232 0.7516
|
|
14.800 0.7404 0.7310 0.7310 0.7590 0.7307 0.7320 0.7590
|
|
14.900 0.7483 0.7393 0.7394 0.7660 0.7390 0.7403 0.7660
|
|
15.000 0.7558 0.7472 0.7473 0.7726 0.7469 0.7482 0.7726
|
|
15.100 0.7628 0.7546 0.7547 0.7788 0.7544 0.7556 0.7788
|
|
15.200 0.7695 0.7617 0.7617 0.7848 0.7614 0.7626 0.7848
|
|
15.300 0.7759 0.7684 0.7684 0.7905 0.7681 0.7693 0.7905
|
|
15.400 0.7819 0.7747 0.7748 0.7959 0.7745 0.7756 0.7959
|
|
15.500 0.7876 0.7808 0.7808 0.8011 0.7805 0.7817 0.8011
|
|
15.600 0.7931 0.7865 0.7865 0.8060 0.7862 0.7874 0.8060
|
|
15.700 0.7983 0.7920 0.7920 0.8107 0.7917 0.7929 0.8107
|
|
15.800 0.8033 0.7972 0.7973 0.8152 0.7970 0.7981 0.8152
|
|
15.900 0.8081 0.8022 0.8023 0.8196 0.8020 0.8031 0.8196
|
|
16.000 0.8127 0.8070 0.8070 0.8237 0.8068 0.8078 0.8237
|
|
16.100 0.8171 0.8116 0.8116 0.8277 0.8114 0.8124 0.8277
|
|
16.200 0.8213 0.8160 0.8160 0.8315 0.8158 0.8168 0.8315
|
|
16.300 0.8253 0.8202 0.8202 0.8352 0.8200 0.8210 0.8352
|
|
16.400 0.8292 0.8243 0.8243 0.8388 0.8240 0.8250 0.8388
|
|
16.500 0.8329 0.8282 0.8282 0.8422 0.8279 0.8289 0.8422
|
|
16.600 0.8365 0.8319 0.8319 0.8455 0.8317 0.8326 0.8455
|
|
16.700 0.8400 0.8355 0.8355 0.8487 0.8353 0.8362 0.8487
|
|
16.800 0.8433 0.8390 0.8390 0.8517 0.8387 0.8396 0.8517
|
|
16.900 0.8465 0.8423 0.8423 0.8547 0.8421 0.8430 0.8547
|
|
17.000 0.8496 0.8455 0.8455 0.8575 0.8453 0.8462 0.8575
|
|
17.100 0.8526 0.8486 0.8486 0.8603 0.8484 0.8493 0.8603
|
|
17.200 0.8555 0.8516 0.8516 0.8630 0.8514 0.8523 0.8630
|
|
17.300 0.8583 0.8545 0.8545 0.8655 0.8543 0.8552 0.8655
|
|
17.400 0.8610 0.8573 0.8573 0.8680 0.8571 0.8580 0.8680
|
|
17.500 0.8636 0.8601 0.8600 0.8705 0.8598 0.8607 0.8705
|
|
17.600 0.8661 0.8627 0.8627 0.8728 0.8625 0.8633 0.8728
|
|
17.700 0.8686 0.8652 0.8652 0.8751 0.8650 0.8658 0.8751
|
|
17.800 0.8709 0.8677 0.8677 0.8773 0.8675 0.8683 0.8773
|
|
17.900 0.8733 0.8701 0.8700 0.8794 0.8699 0.8706 0.8794
|
|
18.000 0.8755 0.8724 0.8724 0.8815 0.8722 0.8729 0.8815
|
|
18.100 0.8777 0.8746 0.8746 0.8835 0.8744 0.8752 0.8835
|
|
18.200 0.8798 0.8768 0.8768 0.8855 0.8766 0.8773 0.8855
|
|
18.300 0.8818 0.8789 0.8789 0.8874 0.8787 0.8795 0.8874
|
|
18.400 0.8838 0.8810 0.8809 0.8893 0.8808 0.8815 0.8893
|
|
18.500 0.8857 0.8830 0.8829 0.8911 0.8828 0.8835 0.8911
|
|
18.600 0.8876 0.8849 0.8849 0.8928 0.8847 0.8854 0.8928
|
|
18.700 0.8894 0.8868 0.8868 0.8945 0.8866 0.8873 0.8945
|
|
18.800 0.8912 0.8886 0.8886 0.8962 0.8884 0.8891 0.8962
|
|
18.900 0.8929 0.8904 0.8904 0.8978 0.8902 0.8909 0.8978
|
|
19.000 0.8946 0.8921 0.8921 0.8994 0.8920 0.8926 0.8994
|
|
19.100 0.8962 0.8938 0.8938 0.9009 0.8937 0.8943 0.9009
|
|
19.200 0.8978 0.8955 0.8955 0.9024 0.8953 0.8960 0.9024
|
|
19.300 0.8994 0.8971 0.8971 0.9039 0.8969 0.8975 0.9039
|
|
19.400 0.9009 0.8986 0.8986 0.9053 0.8985 0.8991 0.9053
|
|
19.500 0.9024 0.9002 0.9001 0.9067 0.9000 0.9006 0.9067
|
|
19.600 0.9038 0.9017 0.9016 0.9081 0.9015 0.9021 0.9081
|
|
19.700 0.9052 0.9031 0.9031 0.9094 0.9029 0.9035 0.9094
|
|
19.800 0.9066 0.9045 0.9045 0.9107 0.9044 0.9050 0.9107
|
|
19.900 0.9080 0.9059 0.9059 0.9119 0.9057 0.9063 0.9119
|
|
20.000 0.9093 0.9073 0.9072 0.9132 0.9071 0.9077 0.9132
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
acell 9.2843000799E+00 9.2843000799E+00 1.0213270550E+01 Bohr
|
|
amu 2.80855000E+01 1.59994000E+01
|
|
ecut 1.99927569E+01 Hartree
|
|
ecuteps 2.93720858E+00 Hartree
|
|
ecutwfn 1.99927569E+01 Hartree
|
|
etotal 0.0000000000E+00
|
|
fcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
inclvkb 2
|
|
irdkss 1
|
|
irdscr 1
|
|
istwfk 1 0 1 0 0 0 0 0 0
|
|
kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 2.50000000E-01 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 3.33333333E-01
|
|
2.50000000E-01 0.00000000E+00 3.33333333E-01
|
|
5.00000000E-01 0.00000000E+00 3.33333333E-01
|
|
-2.50000000E-01 0.00000000E+00 3.33333333E-01
|
|
2.50000000E-01 2.50000000E-01 3.33333333E-01
|
|
kptrlen 3.06398116E+01
|
|
kptrlatt 4 0 0 0 4 0 0 0 3
|
|
P mkmem 9
|
|
natom 9
|
|
bs_algorithm 2
|
|
bs_haydock_niter 200
|
|
bs_coupling 0
|
|
bs_haydock_tol 5.00000000E-02
|
|
bs_loband 21
|
|
bs_freq_mesh 0.00000000E+00 7.34986508E-01 3.67493254E-03 Hartree
|
|
mbpt_sciss 1.13922909E-01 Hartree
|
|
nband 28
|
|
ngfft 40 40 45
|
|
nkpt 9
|
|
npweps 211
|
|
npwwfn 3273
|
|
nstep 200
|
|
nsym 6
|
|
ntypat 2
|
|
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
optdriver 99
|
|
rprim 5.0000000000E-01 -8.6602540378E-01 0.0000000000E+00
|
|
5.0000000000E-01 8.6602540378E-01 0.0000000000E+00
|
|
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
|
|
spgroup 154
|
|
strten 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 -1 -1 0 0 0 -1
|
|
0 1 0 -1 -1 0 0 0 1 0 1 0 1 0 0 0 0 -1
|
|
-1 -1 0 1 0 0 0 0 1 -1 -1 0 0 1 0 0 0 -1
|
|
tnons 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 -0.3333333 0.0000000 0.0000000 -0.3333333
|
|
0.0000000 0.0000000 0.3333333 0.0000000 0.0000000 0.3333333
|
|
typat 1 1 1 2 2 2 2 2 2
|
|
wtk 0.02083 0.12500 0.06250 0.12500 0.04167 0.12500
|
|
0.12500 0.12500 0.25000
|
|
xangst 1.1422818000E+00 -1.9784901142E+00 0.0000000000E+00
|
|
1.1422818000E+00 1.9784901142E+00 3.6030866667E+00
|
|
-2.2845636000E+00 0.0000000000E+00 1.8015433333E+00
|
|
1.6876292400E+00 -6.0843889532E-01 6.4855560000E-01
|
|
-1.3707381600E+00 -1.1573103463E+00 2.4500989333E+00
|
|
-3.1689108000E-01 1.7657492417E+00 4.2516422667E+00
|
|
-3.1689108000E-01 -1.7657492417E+00 -6.4855560000E-01
|
|
1.6876292400E+00 6.0843889532E-01 2.9545310667E+00
|
|
-1.3707381600E+00 1.1573103463E+00 1.1529877333E+00
|
|
xcart 2.1585997686E+00 -3.7388044724E+00 0.0000000000E+00
|
|
2.1585997686E+00 3.7388044724E+00 6.8088470331E+00
|
|
-4.3171995372E+00 0.0000000000E+00 3.4044235165E+00
|
|
3.1891570774E+00 -1.1497828807E+00 1.2255924659E+00
|
|
-2.5903197223E+00 -2.1869996053E+00 4.6300159825E+00
|
|
-5.9883735515E-01 3.3367824861E+00 8.0344394990E+00
|
|
-5.9883735515E-01 -3.3367824861E+00 -1.2255924659E+00
|
|
3.1891570774E+00 1.1497828807E+00 5.5832545671E+00
|
|
-2.5903197223E+00 2.1869996053E+00 2.1788310506E+00
|
|
xred 4.6500000000E-01 0.0000000000E+00 0.0000000000E+00
|
|
0.0000000000E+00 4.6500000000E-01 6.6666666667E-01
|
|
-4.6500000000E-01 -4.6500000000E-01 3.3333333333E-01
|
|
4.1500000000E-01 2.7200000000E-01 1.2000000000E-01
|
|
-1.4300000000E-01 -4.1500000000E-01 4.5333333333E-01
|
|
-2.7200000000E-01 1.4300000000E-01 7.8666666667E-01
|
|
1.4300000000E-01 -2.7200000000E-01 -1.2000000000E-01
|
|
2.7200000000E-01 4.1500000000E-01 5.4666666667E-01
|
|
-4.1500000000E-01 -1.4300000000E-01 2.1333333333E-01
|
|
zcut 3.67493254E-03 Hartree
|
|
znucl 14.00000 8.00000
|
|
|
|
================================================================================
|
|
|
|
|
|
- Timing analysis has been suppressed with timopt=0
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|
|
|
|
|
|
|
================================================================================
|
|
|
|
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] ABINIT : First-principles approach of materials and nanosystem properties.
|
|
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
|
|
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
|
|
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
|
|
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
|
|
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
|
|
- Computer Phys. Comm. 180, 2582-2615 (2009).
|
|
- Comment : the third generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/about/ABINIT_CPC_v10.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
-
|
|
- [2] A brief introduction to the ABINIT software package.
|
|
- X. Gonze, G.-M. Rignanese, M. Verstraete, J.-M. Beuken, Y. Pouillon, R. Caracas, F. Jollet,
|
|
- M. Torrent, G. Zerah, M. Mikami, Ph. Ghosez, M. Veithen, J.-Y. Raty, V. Olevano, F. Bruneval,
|
|
- L. Reining, R. Godby, G. Onida, D.R. Hamann, and D.C. Allan.
|
|
- Z. Kristallogr. 220, 558-562 (2005).
|
|
- Comment : the second generic paper describing the ABINIT project. Note that this paper
|
|
- should be cited especially if you are using the GW part of ABINIT, as several authors
|
|
- of this part are not in the list of authors of the first or third paper.
|
|
- The .pdf of the latter paper is available at https://www.abinit.org/about/zfk_0505-06_558-562.pdf.
|
|
- Note that it should not redistributed (Copyright by Oldenburg Wissenshaftverlag,
|
|
- the licence allows the authors to put it on the Web).
|
|
-
|
|
-
|
|
- And optionally :
|
|
-
|
|
- [3] First-principles computation of material properties : the ABINIT software project.
|
|
- X. Gonze, J.-M. Beuken, R. Caracas, F. Detraux, M. Fuchs, G.-M. Rignanese, L. Sindic,
|
|
- M. Verstraete, G. Zerah, F. Jollet, M. Torrent, A. Roy, M. Mikami, Ph. Ghosez, J.-Y. Raty, D.C. Allan.
|
|
- Computational Materials Science 25, 478-492 (2002). http://dx.doi.org/10.1016/S0927-0256(02)00325-7
|
|
- Comment : the original paper describing the ABINIT project.
|
|
-
|
|
- [4] Fast radix 2, 3, 4 and 5 kernels for Fast Fourier Transformations
|
|
- on computers with overlapping multiply-add instructions.
|
|
- S. Goedecker, SIAM J. on Scientific Computing 18, 1605 (1997).
|
|
-
|
|
- Proc. 0 individual time (sec): cpu= 179.5 wall= 179.5
|
|
|
|
================================================================================
|
|
|
|
Calculation completed.
|
|
.Delivered 3 WARNINGs and 17 COMMENTs to log file.
|
|
+Overall time at end (sec) : cpu= 179.5 wall= 179.5
|