mirror of https://github.com/abinit/abinit.git
72 lines
2.0 KiB
Plaintext
72 lines
2.0 KiB
Plaintext
#Distorted rocksalt LaAs to test proper handling of nonlocal f psp
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ndtset 2
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#Dataset 1 : self-consistent ground state calculation
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#Dataset 2 : response function strain perturbation calculation
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rfstrs2 3
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rfdir2 1 0 0
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nqpt2 1
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qpt2 0 0 0
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kptopt2 2
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getwfk2 1
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# common input data
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acell 3*11.81
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diemac 10.0
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ecut 8.0
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ecutsm 0.0
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ixc 2
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kptopt 1
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mqgrid 1501
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natom 2
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nband 4
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ngkpt 2 2 2
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nloc_alg 2
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nshiftk 1
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nstep 50
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nsym 1
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ntypat 2
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prtvol 10
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rprim -0.007 0.548 0.473
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0.468 0.038 0.512
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0.481 0.514 -0.032
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shiftk 0.5 0.5 0.5
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tolvrs 1.0d-12
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typat 1 2
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xred 0.000 0.000 0.000
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0.543 0.493 0.508
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znucl 57 33
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pp_dirpath "$ABI_PSPDIR"
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pseudos "57la.drh, 33as.drh"
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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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#%% t62.abo, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00, fld_options = -easy
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#%% [paral_info]
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#%% max_nprocs = 4
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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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#%% LaAs in a randomly distorted version of its normal rocksalt structure
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#%% using a non-standard norm conserving potential produced by DRH
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#%% for this test. Distorted structures were used for most development
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#%% work so that no components of the strain 2nd derivatives would be
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#%% zero by symmetry. A La compound was chosen because its f nonlocal
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#%% potential makes a significant contribution to the result (10%
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#%% for a well-converged result although only 1% for the low value
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#%% of ecut used here), so it tests that the very complex routines
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#%% for the strain derivatives of the nonlocal energy are behaving
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#%% properly. (Choices in constructing this La potential were
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#%% restricted by current limitations of the treatment of fhi-
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#%% format potentials, and it should not be used for physics results.)
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#%%<END TEST_INFO>
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