mirror of https://github.com/abinit/abinit.git
59 lines
1.4 KiB
Plaintext
59 lines
1.4 KiB
Plaintext
# Ga50In50N test xred treatment in case of tolsym loose.
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ecut 3
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tolvrs 1.0d-12
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tolsym 1.0d-5
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# SCF procedure
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iscf 17
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nline 1
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nstep 1
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ecutsm 0.5
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# k-point grid
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kptopt 1
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ngkpt 1 1 1
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nshiftk 1
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shiftk 0.0 0.0 0.5
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#Definition of the atom types and unit cell
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ntypat 3
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znucl 49 31 7
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natom 8
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typat 1 1 2 2 3 3 3 3
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# This set of position is slightly inaccurate, symmetries will not be found with the usual tolsym,
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# but will be recognized with tolsym 1.0d-5
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xred 2/3 1/3 0.250179499 #In
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2/3 1/3 0.750179529 #In
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1/3 2/3 0.000179500 #Ga
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1/3 2/3 0.500179529 #Ga
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2/3 1/3 0.439820498 #N
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2/3 1/3 0.939820528 #N
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1/3 2/3 0.189820498 #N
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1/3 2/3 0.689820528 #N
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acell 5.6691783749808 5.6691783749808 20.7869873749295
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angdeg 90 90 120
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chkprim 0
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pp_dirpath "$ABI_PSPDIR/Psdj_nc_sr_04_pbe_std_psp8"
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pseudos "In.psp8, Ga.psp8, N.psp8"
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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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#%% t191.abo, tolnlines = 0, tolabs = 0.0, tolrel = 0.0;
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#%% [paral_info]
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#%% max_nprocs = 4
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#%% [extra_info]
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#%% authors = X. Gonze
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#%% keywords = PAW
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#%% description =
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#%% Ga50In50N, GGA, PAW.
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#%% Test correct treatment of atomic positions that are slightly inaccurate
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#%% Was mistreated prior to ABINITv9.2
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#%% topics = PAW
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#%%<END TEST_INFO>
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