mirror of https://github.com/abinit/abinit.git
119 lines
3.6 KiB
Plaintext
119 lines
3.6 KiB
Plaintext
#Lattice constants
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#*****************
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acell 3*1.0616530850E+01
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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 0 0
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0.25 0.25 0.25
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ixc 1
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#k-point grid, scf cycle and plane wave basis
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#********************************************
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nstep 100
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ecut 3
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ngkpt 2 2 2
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nbdbuf 0
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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 7
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jdtset 11
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21 22 23
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31 32 33
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###############################################################################
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# #
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# DATASET 1?:Calculation for zero electric field #
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# #
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###############################################################################
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#DATASET11 : scf calculation: GS WF in the BZ
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#********************************************
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prtden11 1
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kptopt11 1
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toldfe11 1.0d-12
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berryopt11 -1
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rfdir11 1 1 1
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###############################################################################
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# #
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# DATASET 2?:Calculation for a positive electric field #
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# #
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###############################################################################
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#Common variables
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#****************
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nband2? 4
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kptopt2? 1
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berryopt2? 4
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toldfe2? 1.0d-12
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rfdir2? 1 1 1
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#Value of the electric field for each DATASET
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#********************************************
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efield21 1.0d-4 0.0 0.0 getwfk21 11
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efield22 2.0d-4 0.0 0.0 getwfk22 21
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efield23 3.0d-4 0.0 0.0 getwfk23 22
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###############################################################################
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# #
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# DATASET 3?:Calculation for a negative electric field #
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# #
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###############################################################################
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#Common variables
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#****************
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nband3? 4
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kptopt3? 1
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berryopt3? 4
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toldfe3? 1.0d-12
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rfdir3? 1 1 1
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#Value of the electric field for each DATASET
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#********************************************
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efield31 -1.0d-4 0.0 0.0 getwfk31 11
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efield32 -2.0d-4 0.0 0.0 getwfk32 31
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efield33 -3.0d-4 0.0 0.0 getwfk33 32
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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_78.abo, tolnlines= 0, tolabs= 5.757e-08, tolrel= 1.001e+00, 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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#%% authors = M. Veithen
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#%% keywords = NC, DFPT
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#%% description =
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#%% AlAs, zinc-blende structure.
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#%% Finite electric field calculation
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#%% In order to perform a first-principles calculation in an electric
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#%% field, the wavefunctions must be initialized properly. Therefore,
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#%% I do first a GS calculation to obtain the WF in the whole BZ under
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#%% zero electric field. Then, I increase the electric field slowly in
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#%% successive datasets. The calculation for each dataset is initialized
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#%% using the WF of a previous one.
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#%% I consider both positive and negative electric fields.
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#%% WARNING : HAS BEEN TRANSFERRED TO tests/seq
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#%%<END TEST_INFO>
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