mirror of https://github.com/abinit/abinit.git
92 lines
2.2 KiB
Plaintext
92 lines
2.2 KiB
Plaintext
# CrystallIne AlAs
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# first two runs are for calculation of ground state at finite electric field
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# the third run performs response calculations of phonon-type perturbation (q=0) and
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# electric-field-type perturbation
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ndtset 3
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# Dataset #1 ground state calculation *************
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kptopt1 1
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toldfe1 1.0d-10
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nband1 4
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berryopt1 -1
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# Dataset #2 ground state in electric field *******
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nband2 4
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kptopt2 2
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berryopt2 4
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toldfe2 1.0d-13
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getwfk2 1
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efield2 0.6d-3 0.0 0.0
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# Dataset #3 Response-function calculation
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rfphon3 1
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nqpt3 1
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kptopt3 3
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berryopt3 4
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toldfe3 1.0d-8
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getwfk3 2
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nsym3 1
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efield3 0.6d-3 0.0 0.0
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qpt3 0.0 0.0 0.0
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prtwf3 0
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rfelfd3 3
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#Backwards compatibility
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asr 0 # The default value 1 is preferable, this is only to keep backward compatibility for the automatic tests
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chneut 0 # The default value 1 is preferable, this is only to keep backward compatibility for the automatic tests
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#Common input variables
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acell 3*10.62
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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 atom types
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ntypat 2
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znucl 13 33
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natom 2
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typat 1 2
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xred
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0.0 0.0 0.0
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0.25 0.25 0.25
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nband 4
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ixc 1
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ecut 2.0
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ngkpt 2 2 2
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nbdbuf 0
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nshiftk 1
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shiftk 0.5 0.5 0.5
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chksymbreak 0 # For historical reasons: actually, the k point grid should be changed,
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nstep 100
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diemac 9.0
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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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#%% t23.abo, tolnlines = 0, tolabs = 2.000e-07, tolrel = 2.000e-07, fld_options = -easy
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#%% [paral_info]
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#%% max_nprocs = 2
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#%% [extra_info]
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#%% authors = X. Wang
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#%% keywords = NC, DFPT, FAILS_IFMPI
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#%% description =
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#%% AlAs in Zincblende structure.
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#%% Test calculation of the Born effective charge and dielectric constant
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#%% tensor at finite electric fields.
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#%% The first dataset is for normal ground-state calculation at zero electric field.
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#%% The second dataset is for ground-state calculation at finite electric field.
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#%% The final datasetis the linear-response calculation at finite electric field.
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#%% topics = Berry
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#%%<END TEST_INFO>
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