mirror of https://github.com/abinit/abinit.git
119 lines
2.6 KiB
Plaintext
119 lines
2.6 KiB
Plaintext
# SiC in zinc-blende structure
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acell 3*7.87
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rprim 0 .5 .5 .5 0 .5 .5 .5 0
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natom 2
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ntypat 2
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typat 1 2
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xred 0.000 0.000 0.000
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0.250 0.250 0.250
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znucl 6.0 14.0
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enunit 2
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intxc 1
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ndtset 6
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ecut 6
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ecutwfn 6
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ecutsigx 2.54958951E+00 Hartree
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ecuteps 2.54958951E+00 Hartree
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gwpara 1
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symsigma 0
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# wavefunction calculation
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nband1 15
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nbdbuf1 5
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occopt1 1
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prtvol1 0
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nline1 3
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nstep1 10
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tolwfr1 1.0d-16
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# screening calculation
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optdriver2 3
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getwfk2 -1
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ppmfrq2 13.6058 eV
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awtr2 0 # Note : the default awtr 1 is better
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symchi 0 # Note : the default symchi 1 is better
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# sigma calculation
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optdriver3 4
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getwfk3 -2
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getscr3 -1
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ppmfrq3 13.6058 eV
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nkptgw3 1
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kptgw3 0.250 0.750 0.250
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bdgw3 4 5
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zcut3 0.1 eV
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gw_icutcoul3 3 # old deprecated value of icutcoul, only used for legacy
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# sigma calculation
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optdriver4 4
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getwfk4 -3
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getscr4 -2
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ppmodel4 2
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nkptgw4 1
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kptgw4 0.250 0.750 0.250
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bdgw4 4 5
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zcut4 0.1 eV
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gw_icutcoul4 3 # old deprecated value of icutcoul, only used for legacy
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# sigma calculation
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optdriver5 4
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getwfk5 -4
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getscr5 -3
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ppmodel5 3
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nkptgw5 1
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kptgw5 0.250 0.750 0.250
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bdgw5 4 5
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zcut5 0.1 eV
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gw_icutcoul5 3 # old deprecated value of icutcoul, only used for legacy
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# sigma calculation
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optdriver6 4
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getwfk6 -5
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getscr6 -4
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ppmodel6 4
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nkptgw6 1
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kptgw6 0.250 0.750 0.250
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bdgw6 4 5
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zcut6 0.1 eV
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gw_icutcoul6 3 # old deprecated value of icutcoul, only used for legacy
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# valid for all datasets
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nband 10
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kptopt 1
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ngkpt 2 2 2
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nshiftk 4
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shiftk 0.5 0.5 0.5
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0.5 0.0 0.0
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0.0 0.5 0.0
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0.0 0.0 0.5
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istwfk 2*1
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosTM_pwteter/6c.pspnc, PseudosTM_pwteter/14si.pspnc"
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% [files]
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#%% files_to_test =
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#%% t31.abo, tolnlines = 6, tolabs = 1.100e-03, tolrel = 5.400e-04
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#%% [paral_info]
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#%% max_nprocs = 2
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#%% [extra_info]
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#%% authors = Unknown
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#%% keywords = GW
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#%% description =
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#%% SiC in zinc-blende structure (nkpt 2; ecut 6)
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#%% In dataset 1, ABINIT finds the ground state wavefunctions (tolwfr 1.0d-16)
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#%% the eigenvectors necessary for the GW calculation being stored in _WFK.
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#%% In dataset 2, ABINIT computes the eps^-1 matrix (optdriver 3, nband 10)
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#%% for the GW calculation and stores it in _SCR.
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#%% In dataset 3, ABINIT computes the GW correction for bands 4 and 5
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#%% topics = GW
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#%%<END TEST_INFO>
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