mirror of https://github.com/abinit/abinit.git
67 lines
1.4 KiB
Plaintext
67 lines
1.4 KiB
Plaintext
# GaAs, Berry phase computation in PAW
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#
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#Elementary cell definition
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#**************************
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acell 3*5.66 angstrom
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rprim 0.0 0.5 0.5
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0.5 0.0 0.5
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0.5 0.5 0.0
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natom 2
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ntypat 2
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znucl 13 33
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typat 1 2
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#SCF definition
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#**************
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nstep 1
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#Plane wave basis set
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#********************
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pawecutdg 80.
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ecut 40.
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kptopt 3
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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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toldfe 1.0d-12
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# Berry phase calculation of the polarization
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#********************************************
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berryopt -1
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rfdir 1 1 1
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xcart 1.0000000000E-02 0.0000000000E+00 0.0000000000E+00
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2.6739624669E+00 2.6739624669E+00 2.6739624669E+00
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nbdbuf 0
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# Avoid printing density and wavefunction
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#****************************************
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prtwf 0
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prtden 0
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pp_dirpath "$ABI_PSPDIR"
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pseudos "Al.gga.uspp.paw, As_ps.abinit.paw"
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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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#%% tsv5_113.abo, tolnlines= 0, tolabs= 1.870e-06, tolrel= 5.000e-05, fld_options=-easy
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#%% [paral_info]
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#%% max_nprocs = 1
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#%% [extra_info]
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#%% keywords = PAW, DFPT
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#%% authors = P. Hermet
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#%% description =
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#%% GaAs with 2 atoms per cell.
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#%% Test computation of the Berry phase in PAW, with GGA functional.
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#%% WARNING : HAS BEEN TRANSFERRED TO tests/seq
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#%%<END TEST_INFO>
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