mirror of https://github.com/abinit/abinit.git
106 lines
3.2 KiB
Plaintext
106 lines
3.2 KiB
Plaintext
# Crystalline AlP - rhombohedral distortion imposed
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# Piezoelectroc tensor calculation
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ndtset 4
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#First dataset : Self-consistent ground-state run
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kptopt1 1
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#Second dataset : Non-self-consistent run for full k point set
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iscf2 -2
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getden2 1
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getwfk2 1
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#Third dataset : finite-difference d/dk ground-state calculation
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# uses bdberry_new
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berryopt3 -2
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getwfk3 2
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getden3 1
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iscf3 -2
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rfdir3 1 1 1
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#Fourth dataset : electric field and strain response
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getwfk4 2
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getddk4 3
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rfdir4 1 0 0
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rfelfd4 3
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rfstrs4 3
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diemix4 0.85
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diemac4 1.0
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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 3
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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"
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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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#%% t66.abo, tolnlines = 36, tolabs = 5.000e-04, tolrel = 1.001e+00, fld_options = -easy
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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. Rhombohedrally distorted
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#%% AlP as in the previous test, but using a ground-state finite-
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#%% difference calculation of the d/dk wave functions. Such
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#%% calculations were used extensively to test the response function
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#%% piezoelectric tensor by comparison to numerical derivatives of
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#%% the ground-state polarization. Using the same k sample in the
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#%% ground state and response function calculations, excellent
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#%% agreement has been obtained in a variety of cases (including a
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#%% better-converged version of this one). Results using the finite-
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#%% diffrence d/dk and the analytic d/dk as in the preceeding test
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#%% agree in the limit of large k sample. The analytic form converges
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#%% much more rapidly, and is consistent with the slowly converging
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#%% polarization numerical derivatives. The present version of this
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#%% calculation uses berryopt = -2 to utilize the routine
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#%% berryphase_new.f
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#%% The ground-state polarization calculations used to compute the
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#%% numerical derivatives in such tests should also be computed using
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#%% berryphase_new.f setting berryopt = -1 and rfdir = 1 1 1 so that the
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#%% cartesian polarization is automatically generated. This eliminates
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#%% several issues that needed special attention using berryopt = 1
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#%% and the original berryphase.f routine.
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#%% The resulting cartesian polarization derivatives represent the
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#%% "improper" piezoelectric tensor, and have to be corrected to yield
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#%% the "proper" tensor as described in D. Vanderbilt, J. Phys. Chem.
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#%% Solids 61, 147 (2000), using Eq.(15). The response-function calculation
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#%% gives the proper piezoelectric tensor. Only the electron response, and
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#%% not the strain-induced movement of the rigid ions contributes to the
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#%% proper tensor.
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#%% topics = Berry, DFPT
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#%%<END TEST_INFO>
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