mirror of https://github.com/abinit/abinit.git
64 lines
1.3 KiB
Plaintext
64 lines
1.3 KiB
Plaintext
#NaF Berry phase calculation with GGA
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#
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#Primitive cell definition
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#*************************
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acell 3*4.62 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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#Atom definition
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#***************
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natom 2
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ntypat 2
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znucl 11 9
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typat 1 2
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#SCF parameters
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#**************
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nstep 1
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#Planewave basis
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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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4.3652673487E+00 4.3652673487E+00 4.3652673487E+00
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nbdbuf 0
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pp_dirpath "$ABI_PSPDIR"
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pseudos "Na.noRSO.9e.pawps, F.noRSO.rc1.4.pawps"
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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 = tsv5_112.abo, tolnlines= 0, tolabs= 1.166e-06, tolrel= 5.000e-06, 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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#%% NaF Sodium Fluoride FCC (rocksalt structure) with 2 atoms per cell.
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#%% Test computation of the Berry phase in PAW.
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#%%<END TEST_INFO>
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