mirror of https://github.com/abinit/abinit.git
78 lines
1.6 KiB
Plaintext
78 lines
1.6 KiB
Plaintext
# Finite electric field calculation of alas at clamped atomic positions
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# (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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ixc 3
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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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nstep 10
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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 2.8
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ecutsm 0.5
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dilatmx 1.05
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ngkpt 6 6 6
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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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toldff 1.0d-7 # Tolerance is very strict, for portability reasons
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# ndtset 11
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berryopt 6
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dfield 0.12 0.12 0.12
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efield 0.001 0.001 0.001
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ddamp 0.05
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maxestep 0.001
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tolmxf 5.0e-5
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optcell 2
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ntime 4
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ionmov 2
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polcen 1 1 1
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosTM_pwteter/13al.pspnc, PseudosTM_pwteter/33as.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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#%% tsv6_126.abo, tolnlines= 4, tolabs= 3.000e-02, tolrel= 2.000e-01, fld_options=-ridiculous
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#%% [paral_info]
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#%% max_nprocs = 1
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#%% [extra_info]
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#%% keywords =
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#%% description =
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#%% AlAs case, to test the "polcen" in finite reduced electric field calculation.
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#%% (XG120616 : tranferred to tests/seq)
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#%%<END TEST_INFO>
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