mirror of https://github.com/abinit/abinit.git
87 lines
2.2 KiB
Plaintext
87 lines
2.2 KiB
Plaintext
# Crystalline AlP - rhombohedral distortion imposed
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# Piezoelectroc tensor calculation
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ndtset 3
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#First dataset : Self-consistent ground-state run
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kptopt1 1
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#Second dataset : d/dk response calculation
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iscf2 -3
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rfelfd2 2
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getwfk2 1
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getden2 1
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rfdir2 1 1 1
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#Third dataset : stress and homogeneous electric field response
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rfelfd3 3
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getwfk3 1
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getddk3 2
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rfdir3 1 0 0
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rfstrs3 3
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diemix3 0.85
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diemac3 1.0
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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 data
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acell 3*10.30
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diemac 6.0
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ecut 4.0
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kptopt 2
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natom 2
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nband 4
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nbdbuf 0
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ngkpt 4 4 4
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nshiftk 1
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nstep 60
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ntypat 2
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occopt 1
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prtden 1
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prtvol 10
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rprim 0.05 0.55 0.55
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0.55 0.05 0.55
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0.55 0.55 0.05
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shiftk 0.5 0.5 0.5
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xred 3*0.00d0 3*0.25d0
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tolwfr 1.d-12
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typat 1 2
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znucl 13 15
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pp_dirpath "$ABI_PSPDIR"//"/PseudosHGH_pwteter" ! Test this syntax
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pseudos "13al.3.hgh, 15p.5.hgh"
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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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#%% t65.abo, tolnlines = 2, tolabs = 1.010e-06, tolrel = 2.000e-04, fld_options = -medium
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#%% [paral_info]
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#%% max_nprocs = 10
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#%% [extra_info]
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#%% authors = D. R. Hamann
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#%% keywords = NC, DFPT
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#%% description =
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#%% Test of the strain perturbation for the rigid-ion piezoelectric
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#%% tensor. AlP in the zincblende
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#%% structure but incorporating a rhombohedral distortion of the
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#%% unit cell to make more tensor components non-zero. The values
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#%% of ecut and ngkpt are much too small for convergence, and
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#%% tolwfs should be set smaller, probably 1.E-18 to 1.E-24.
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#%% A full calculation of the set of d/dk wave functions in dataset 2
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#%% is needed, idir2 = 1 1 1, even though idir3 = 1 0 0 in dataset 3,
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#%% since all d/dk components are needed to compute the cartesian
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#%% piezoelectric tensor. The only execptions to this are primitive
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#%% orthorhombic, tetragonal, or cubic lattices with their primitive
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#%% lattice vectors aligned with the cartesian axes.
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#%%<END TEST_INFO>
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