mirror of https://github.com/abinit/abinit.git
87 lines
2.5 KiB
Plaintext
87 lines
2.5 KiB
Plaintext
# Zincblende AlAs - strain perturbation calculation with GGA
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# Includes core charges
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ndtset 2
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#DATASET 1 : Self-consistent GS run
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kptopt1 1
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tolvrs1 1.0d-12
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#DATASET 2 : RF run
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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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rfdir2 1 0 0
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rfstrs2 3
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tolvrs2 1.0d-8
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#Common data
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acell 3*10.68
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diemac 6.0
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ecut 8.0
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ixc 11 #PBE GGA
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natom 2
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nband 4
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nbdbuf 0
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ngkpt 2 2 2
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nshiftk 4
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nstep 100
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ntypat 2
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occopt 1
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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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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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typat 1 2
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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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znucl 13 33
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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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#%% t58.abo, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00, 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 with the GGA
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#%% Note that this test and the following one, 59,
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#%% address more advanced features of strain perturbation than the ones
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#%% going with number 60 to 79, and were developed later, but were
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#%% placed here for convenience).
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#%% AlAs in the zincblende structure, with a choice of
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#%% pseudopotenials that include model core charges. In the LDA, the
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#%% strain perturbation simply introduces perturbing charge densities
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#%% leading to perturbing first-order potentials in a straightforward
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#%% manner. (This perturbation does act differently on the valence
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#%% and model core charges.) The GGA is a non-trivial extension,
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#%% since strain perturbs the gradient operator itself. This test
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#%% is a symmetrized and stripped-down version of a test case used in
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#%% development which yielded agreement between such RF calculations
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#%% and numerical derivatives of GS stresses and forces to 1.e-8 to
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#%% 1.e-9 atomic units for the elastic tensor and intenal strain
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#%% coupling parameters. Acheiving this agreement does require forcing
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#%% a considerably more dense fft grid than the default which is
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#%% accepted here. (ngfft= 50 50 50 was used.) While only the PBE GGA
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#%% is tested here, all forms present in Abinit should give comparably
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#%% accurate results.
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#%%<END TEST_INFO>
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