mirror of https://github.com/abinit/abinit.git
77 lines
2.3 KiB
Plaintext
77 lines
2.3 KiB
Plaintext
#GaAs in hypothetical wurzite (hexagonal) structure
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ndtset 2
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# Set 1 : initial self-consistency
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kptopt1 1
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# Set 2 : response-function strain calculation
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getwfk2 -1
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kptopt2 2
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nqpt2 1
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qpt2 0 0 0
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rfstrs2 1
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rfdir2 1 1 0
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#comon input data
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acell 7.5526 7.5526 12.3333
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diemac 10.0
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ecut 6.0
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natom 4
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nband 8
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ngkpt 2 2 2
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nshiftk 1
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nstep 40
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ntypat 2
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prtvol 10
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rprim 0.866025403784439 0.5 0.0
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-0.866025403784439 0.5 0.0
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0.0 0.0 1.0
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shiftk 0.0 0.0 0.5
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tolvrs 1.0d-16
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typat 1 1 2 2
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#coordinates were optimized
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xred 0.3333333333333333 0.6666666666666667 0.000878861213
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0.6666666666666667 0.3333333333333333 0.500878861213
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0.3333333333333333 0.6666666666666667 0.374132194455
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0.6666666666666667 0.3333333333333333 0.874132194455
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znucl 31 33
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosHGH_pwteter/31ga.3.hgh, PseudosHGH_pwteter/33as.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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#%% t63.abo, tolnlines = 2, tolabs = 2.0e-06, tolrel = 3.0e-04, 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 = D. R. Hamann
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#%% keywords = NC, DFPT
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#%% description =
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#%% Test of the strain perturbation.
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#%% GaAs in a hypothetical wurzite (hexagonal) strucure, using HGH
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#%% potentials. The main point here is to test the strain derivatives
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#%% in a hexagonal symmetry situation. The indexing of the strain
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#%% components is pert=natom+3 for 3 uniaxial components, and
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#%% pert=natom+4 for 3 shear components, translating in this
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#%% case to (dir, pert, cartesian strain) triplets
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#%% 1 7 xx 1 8 yz
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#%% 2 7 yy 2 8 xz
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#%% 3 7 zz 3 8 xy
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#%% We see that the cartesian 2nd-order matrix has the expected symmetry
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#%% despite the lack of any x<->y symmetry operations in this space group.
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#%% A curious user might wish to extend this test to all strain
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#%% components (rfstrs2 3; rfdir2 1 1 1) and observe an unexpected
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#%% symmetry among the cartesian internal strain terms. In particular,
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#%% certain diagonal and shear terms are identical, such as 1 1 1 7 (x, xx)
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#%% and 2 1 3 8 (y, xy) where (.,.) means (force, strain).
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#%% topics = DFPT
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#%%<END TEST_INFO>
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