# Crystalline AlP - rhombohedral distortion imposed
# Piezoelectroc tensor calculation
ndtset 4
#First dataset : Self-consistent ground-state run
kptopt1 1
#Second dataset : Non-self-consistent run for full k point set
iscf2 -2
getden2 1
getwfk2 1
#Third dataset : finite-difference d/dk ground-state calculation
# uses bdberry_new
berryopt3 -2
getwfk3 2
getden3 1
iscf3 -2
rfdir3 1 1 1
#Fourth dataset : electric field and strain response
getwfk4 2
getddk4 3
rfdir4 1 0 0
rfelfd4 3
rfstrs4 3
diemix4 0.85
diemac4 1.0
# Common data
acell 3*10.30
diemac 6.0
ecut 4.0
kptopt 3
natom 2
nband 4
nbdbuf 0
ngkpt 4 4 4
nshiftk 1
nstep 60
ntypat 2
occopt 1
prtden 1
prtvol 10
rprim 0.05 0.55 0.55
0.55 0.05 0.55
0.55 0.55 0.05
shiftk 0.5 0.5 0.5
xred 3*0.00d0 3*0.25d0
tolwfr 1.d-12
typat 1 2
znucl 13 15
pp_dirpath "$ABI_PSPDIR/PseudosHGH_pwteter"
pseudos "13al.3.hgh, 15p.5.hgh"
#%%
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test =
#%% t66.out, tolnlines = 36, tolabs = 5.000e-04, tolrel = 1.001e+00, fld_options = -easy
#%% [paral_info]
#%% max_nprocs = 10
#%% [extra_info]
#%% authors = D. R. Hamann
#%% keywords = NC, DFPT
#%% description =
#%% Test of the strain perturbation for the rigid-ion piezoelectric
#%% tensor. Rhombohedrally distorted
#%% AlP as in the previous test, but using a ground-state finite-
#%% difference calculation of the d/dk wave functions. Such
#%% calculations were used extensively to test the response function
#%% piezoelectric tensor by comparison to numerical derivatives of
#%% the ground-state polarization. Using the same k sample in the
#%% ground state and response function calculations, excellent
#%% agreement has been obtained in a variety of cases (including a
#%% better-converged version of this one). Results using the finite-
#%% diffrence d/dk and the analytic d/dk as in the preceeding test
#%% agree in the limit of large k sample. The analytic form converges
#%% much more rapidly, and is consistent with the slowly converging
#%% polarization numerical derivatives. The present version of this
#%% calculation uses berryopt = -2 to utilize the routine
#%% berryphase_new.f
#%% The ground-state polarization calculations used to compute the
#%% numerical derivatives in such tests should also be computed using
#%% berryphase_new.f setting berryopt = -1 and rfdir = 1 1 1 so that the
#%% cartesian polarization is automatically generated. This eliminates
#%% several issues that needed special attention using berryopt = 1
#%% and the original berryphase.f routine.
#%% The resulting cartesian polarization derivatives represent the
#%% "improper" piezoelectric tensor, and have to be corrected to yield
#%% the "proper" tensor as described in D. Vanderbilt, J. Phys. Chem.
#%% Solids 61, 147 (2000), using Eq.(15). The response-function calculation
#%% gives the proper piezoelectric tensor. Only the electron response, and
#%% not the strain-induced movement of the rigid ions contributes to the
#%% proper tensor.
#%% topics = Berry, DFPT
#%%