mirror of https://github.com/abinit/abinit.git
95 lines
3.0 KiB
Plaintext
95 lines
3.0 KiB
Plaintext
# Finite electric field calculation of alas at clamped atomic positions
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# (after M. Veithen, 04.5.2005)
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#Definition of the elementary cell
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#*********************************
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acell 3*10.53
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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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#Definition of the atoms
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#***********************
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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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xred 0.00 0.00 0.00
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0.25 0.25 0.25
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#Definition of the SCF procedure
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#*******************************
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toldfe 1.0d-22 # ultratight convergence so all test
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# platforms show same convergence
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# behavior in the 7 allowed steps
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nstep 7
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nband 4
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nbdbuf 0
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#Definition of the plane wave basis set
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#**************************************
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ecut 3.2
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pawecutdg 8
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kptopt 1
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symmorphi 0
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ngkpt 8 8 8
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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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# ndtset 11
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ndtset 2
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jdtset 11
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21 # 22 23 24 25 # The additional 9 values of the field have been suppressed to spare CPU time
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# 31 # 32 33 34 35
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paral_kgb 0
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paral_atom 0
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berryopt11 -1 rfdir11 1 1 1
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berryopt21 4 efield21 0.0001 0.0001 0.0001 getwfk21 11
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#berryopt22 4 efield22 0.0002 0.0002 0.0002 getwfk22 21
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#berryopt23 4 efield23 0.0003 0.0003 0.0003 getwfk23 22
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#berryopt24 4 efield24 0.0004 0.0004 0.0004 getwfk24 23
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#berryopt25 4 efield25 0.0005 0.0005 0.0005 getwfk25 24
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#berryopt31 4 efield31 -0.0001 -0.0001 -0.0001 getwfk31 11
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#berryopt32 4 efield32 -0.0002 -0.0002 -0.0002 getwfk32 31
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#berryopt33 4 efield33 -0.0003 -0.0003 -0.0003 getwfk33 32
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#berryopt34 4 efield34 -0.0004 -0.0004 -0.0004 getwfk34 33
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#berryopt35 4 efield35 -0.0005 -0.0005 -0.0005 getwfk35 34
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bfield 3*0.0
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pp_dirpath "$ABI_PSPDIR"
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pseudos "al_ps.abinit.paw, as_ps.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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#%% [paral_info]
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#%% nprocs_to_test = 1, 2, 4
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#%% max_nprocs = 4
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#%% [NCPU_1]
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#%% files_to_test = t07_MPI1.abo, tolnlines= 0, tolabs= 0.0, tolrel= 0.0, fld_options = -easy
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#%% [NCPU_2]
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#%% files_to_test = t07_MPI2.abo, tolnlines= 0, tolabs= 0.0, tolrel= 0.0, fld_options = -easy
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#%% [NCPU_4]
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#%% files_to_test = t07_MPI4.abo, tolnlines= 0, tolabs= 0.0, tolrel= 0.0, fld_options = -easy
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#%% [extra_info]
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#%% keywords = PAW, DFPT
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#%% authors = J. Zwanziger
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#%% description =
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#%% PAW Berrys Phase calculation of Born effective charge in AlAs by
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#%% finite electric fields (contributed by J. Zwanziger, adapted from efield
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#%% tutorial). The need to have the number of points a multiple of the number of processor is not convenient ...
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#%% topics = Berry
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#%%<END TEST_INFO>
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