mirror of https://github.com/abinit/abinit.git
83 lines
1.9 KiB
Plaintext
83 lines
1.9 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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ixc 1
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xred 0.0 0.0 0.0
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0.25 0.25 0.25
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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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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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nbdbuf 0
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ndtset 4
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jdtset 11
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21 22 23
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# DATASET 11: GS calculations (WF in the iBZ)
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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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ngkpt11 2 2 2
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# DATASETS 2? : Berry phase calculations
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# **************************************
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getden2? 11
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getwfk2? 11
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nband2? 4
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tolwfr2? 1.0d-22
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iscf2? -2
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kptopt2? 1
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berryopt2? -1
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ngkpt21 4 2 2 rfdir21 1 0 0
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ngkpt22 2 4 2 rfdir22 0 1 0
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ngkpt23 2 2 4 rfdir23 0 0 1
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chksymbreak 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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#%% test_chain = t72.abi, t73.abi, t74.abi
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#%% [files]
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#%% files_to_test =
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#%% t72.abo, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00
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#%% [paral_info]
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#%% max_nprocs = 2
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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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#%% Compute the polarization along strings
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#%% of k-points parallel to the primitive vectors of the reciprocal
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#%% lattice. The Berry phase calculations are performed
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#%% in three different datasets. For each datatset, ABINIT writes
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#%% the polarization in reduced coordinates to a DDB.
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#%% topics = Berry
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#%%<END TEST_INFO>
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