mirror of https://github.com/abinit/abinit.git
89 lines
2.1 KiB
Plaintext
89 lines
2.1 KiB
Plaintext
#Lattice parameters
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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 cycles and plane wave basis set
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#*************************************************
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nstep 9
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ecut 3
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ngkpt 2 2 2
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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 3 jdtset 1 2 3
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#DATASET1 : scf calculation: GS WF in the iBZ
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#*********************************************
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prtden1 1
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kptopt1 1
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toldfe1 1.0d-12
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#DATASET2 : non scf calculation: GS WF in the whole BZ +
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#******** Berry phase calculation of the polarization and the ddk
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getden2 1
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getwfk2 1
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kptopt2 2
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iscf2 -2
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tolwfr2 1.0d-22
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nband2 4
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berryopt2 -3
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#DATASET3 : ddE on the MP grid of k-points
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#*****************************************
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getwfk3 2
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getddk3 2
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tolvrs3 1.0d-16
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nstep3 10
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rfelfd3 3
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rfphon3 1
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rfstrs3 3
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nband3 4
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kptopt3 2
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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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nbdbuf 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 = t75.abi, t76.abi, t77.abi
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#%% [files]
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#%% files_to_test =
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#%% t75.abo, tolnlines = 4, tolabs = 1.010e-03, tolrel = 6.000e-05, fld_options = -medium
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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 (Test of Na Sai's technique)
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#%% To compute the polarization, the finite
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#%% difference expression of the ddk and the second-order
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#%% energy derivatives.
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#%% topics = Berry
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#%%<END TEST_INFO>
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