!This is the continuing calculation of t67 in anaddb
!for GaAs in hypothetical wurzite (hexagonal) structure
!the flags
dieflag 4
elaflag 4 !the flag for the elastic constant
piezoflag 7
instrflag 1 !the flag for the internal strain tensor
!the effective charge part
chneut 1
! Wavevector list number 1
nph1l 1 !number of phonons in list 1
qph1l 0.0 0.0 0.0 1.0 !the Gamma point
! Wave vector list no. 2
nph2l 1 !number of phonons in list 2
qph2l 0.0 0.0 1.0 0.0 ! why here the normalization factor is 0
## After modifying the following section, one might need to regenerate the pickle database with runtests.py -r
#%%
#%% [setup]
#%% executable = anaddb
#%% input_ddb = t67o_DS3_DDB
#%% test_chain = t67.in, t68.in
#%% [files]
#%% files_to_test =
#%% t68.out, tolnlines = 1, tolabs = 5.637e-05, tolrel = 1.001e+00, fld_options = -easy
#%% [paral_info]
#%% max_nprocs = 4
#%% [extra_info]
#%% authors = X. Wu
#%% keywords =
#%% description =
#%% This is the anaddb calculation for the case #67 ,which uses DDB file
#%% generated by previous calculation. In this run, several tensors under
#%% different boundary conditions are computed. They are respectly: relaxed ion
#%% dielectric tensor, free-stress dielectric tensor; relaxed ion elastic
#%% (and compliance) tensors under fixed-electric and under fixed-
#%% displacement field boundary conditions; internal strain tensors (
#%% force response and displacement response); relaxed ion piezoelectric
#%% tensors of several different definations (e, d, g, h tensors).
#%% Please refer to doc/theory/vanderbilt-anaddb-notes.pdf for details.
#%% In the previous version, only relaxed(clamped) ion dielectric, piezoelectric,
#%% elastic tensors and internal strain tensors were computed. In this new version,
#%% piezoelectric (d, g, h tensors), free-stress dielectric tensor, elastic
#%% tensors at fixed displacement filed and elastic tensor with stress correction
#%% are the new abilities of anaddb.
#%% topics = Elastic
#%%