mirror of https://github.com/abinit/abinit.git
109 lines
3.8 KiB
Plaintext
109 lines
3.8 KiB
Plaintext
# Linear response calculation for AlP
|
|
# Perturbation: atomic displacements, electric fields, & strains
|
|
# Finite difference calculation of the ddk
|
|
|
|
# DFPT calculations require a series of computations to
|
|
# to derive all necessary information
|
|
ndtset 3
|
|
|
|
#DATASET1 : scf calculation: GS WF in the BZ
|
|
#********************************************
|
|
prtden1 1
|
|
prtwf1 1
|
|
kptopt1 1
|
|
tolvrs1 1.0D-18
|
|
nstep1 8
|
|
|
|
#DATASET2 : non scf calculation: GS WF in the whole BZ
|
|
#*****************************************************
|
|
getden2 1
|
|
kptopt2 2
|
|
iscf2 -2
|
|
getwfk2 1
|
|
tolwfr2 1.0d-22
|
|
berryopt2 -2 # berryopt -2 provides the DDK perturbation through a finite
|
|
# difference formula, roughly |du/dk> = (|u_k+dk> - |u_k-dk>)/(2*dk)
|
|
# It would also be possible to use rfddk 1 here, and compute the DDK
|
|
# wavefunctions from within the DFPT formalism
|
|
prtwf2 1
|
|
|
|
#DATASET3 : linear response to atomic displacements
|
|
#**************************************************
|
|
getwfk3 2
|
|
rfphon3 1
|
|
rfstrs3 3
|
|
rfelfd3 3
|
|
getddk3 2
|
|
tolvrs3 1.0d-12
|
|
kptopt3 2
|
|
nstep3 8
|
|
|
|
#Definition of the unit cell
|
|
# these cell parameters were derived from a relaxation run done with the
|
|
# current ecut and kpt values. The current ecut value used is very low but
|
|
# is done to speed the calculations.
|
|
#
|
|
acell 7.2728565836E+00 7.2728565836E+00 7.2728565836E+00 Bohr
|
|
rprim 0.0000000000E+00 7.0710678119E-01 7.0710678119E-01
|
|
7.0710678119E-01 0.0000000000E+00 7.0710678119E-01
|
|
7.0710678119E-01 7.0710678119E-01 0.0000000000E+00
|
|
|
|
#Definition of the atom types and pseudopotentials
|
|
ntypat 2 # two types of atoms
|
|
znucl 15 13 # the atom types are Phosphorous and Aluminum
|
|
pp_dirpath "$ABI_PSPDIR"
|
|
pseudos "Psdj_nc_sr_04_pw_std_psp8/P.psp8, Psdj_nc_sr_04_pw_std_psp8/Al.psp8"
|
|
|
|
#Definition of the atoms
|
|
natom 2 # two atoms in the cell
|
|
typat 1 2 # type 1 is Phosphorous, type 2 is Aluminum (order defined by znucl above and pseudos list)
|
|
nband 4 # nband is restricted here to the number of filled bands only, no empty bands.
|
|
|
|
#atomic positions.
|
|
xred # atomic positions are given in units of the primitive cell vectors, as is common
|
|
# in crystallography
|
|
1/4 1/4 1/4 # P position
|
|
0 0 0 # Al position
|
|
|
|
#Numerical parameters of the calculation : planewave basis set and k point grid
|
|
ecut 5 # this value is very low but is used here to achieve very low calculation times.
|
|
# in a production environment this should be checked carefully for convergence and
|
|
# a more reasonable value is probably around 20
|
|
ecutsm 0.5
|
|
dilatmx 1.05
|
|
ngkpt 6 6 6
|
|
nshiftk 4 # this Monkhorst-Pack shift pattern is used so that the symmetry of the shifted grid
|
|
# is correct. A gamma-centered grid would also have the correct symmetry but would be
|
|
# less efficient.
|
|
shiftk 0.5 0.5 0.5
|
|
0.5 0.0 0.0
|
|
0.0 0.5 0.0
|
|
0.0 0.0 0.5
|
|
|
|
# by default, don't save files, only save files within each
|
|
# data set as needed
|
|
prtwf 0
|
|
prtden 0
|
|
prteig 0
|
|
|
|
##############################################################
|
|
# This section is used only for regression testing of ABINIT #
|
|
##############################################################
|
|
#%%<BEGIN TEST_INFO>
|
|
#%% [setup]
|
|
#%% executable = abinit
|
|
#%% test_chain = tpolarization_2.abi, tpolarization_3.abi
|
|
#%% [files]
|
|
#%% files_to_test =
|
|
#%% tpolarization_2.abo, tolnlines= 2, tolabs= 5.000e-07, tolrel= 3.000e-04, fld_options=-medium
|
|
#%% [paral_info]
|
|
#%% max_nprocs = 2
|
|
#%% [extra_info]
|
|
#%% authors = J. Zwanziger, M. Veithen
|
|
#%% keywords = NC, DFPT
|
|
#%% description =
|
|
#%% Linear response calculation for AlP
|
|
#%% Perturbation: atomic displacements, strains, electric fields
|
|
#%% Finite difference calculation of the ddk
|
|
#%%<END TEST_INFO>
|