mirror of https://github.com/abinit/abinit.git
85 lines
2.0 KiB
Plaintext
85 lines
2.0 KiB
Plaintext
# CrystallIne AlAs
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# first three runs are for calculation of ground state at finite electric field
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# the fourth run gets the gs wavefunction and then do response calculation
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# the wavevector q is commensurate with lattice so gs wfs at q+k are not needed.
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ndtset 3
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jdtset 12 20 30
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rfatpol 1 1
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# Dataset #1 ground state calculation *************
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kptopt12 1
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toldfe12 1.0d-10
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nband12 4
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berryopt12 -1
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rfdir12 1 1 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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getwfk20 12
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efield20 1.0d-3 0.0 0.0
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# Dataset #3 Response-function calculation
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rfphon30 1
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rfatpol30 1 2
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rfdir30 1 1 1
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nqpt30 1
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kptopt30 3
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berryopt30 4
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toldfe30 1.0d-8
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getwfk30 20
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nsym30 1
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efield30 1.0d-3 0.0 0.0
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qpt30 0.5 0.0 0.0
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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 3.0
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ngkpt 4 4 4
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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
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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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#%% tsv4_80.abo, tolnlines= 59, tolabs= 2.000e-05, tolrel= 3.000e-02, fld_options =-medium
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#%% [paral_info]
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#%% max_nprocs = 1
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#%% [extra_info]
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#%% keywords = NC, DFPT
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#%% description =
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#%% CrystallIne AlAs
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#%% first three runs are for calculation of ground state at finite electric field
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#%% the fourth run gets the gs wavefunction and then do response calculation
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#%% the wavevector q is commensurate with lattice so gs wfs at q+k are not needed.
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#%%<END TEST_INFO>
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