mirror of https://github.com/abinit/abinit.git
79 lines
2.2 KiB
Plaintext
79 lines
2.2 KiB
Plaintext
#################################################################
|
|
# Automatic test for ABINIT: #
|
|
# Testing TB09 XC functional within PAW approach #
|
|
# Also testing the following variables: #
|
|
# - xc_taupos : filtering of the kinetic energy density #
|
|
# - getkden : read KE density from previous dataset #
|
|
# - irdkden : read KE density from an external file #
|
|
# This test is a starting point for libxc#t24 #
|
|
# #
|
|
# Cristalline silicon MT 2023 #
|
|
#################################################################
|
|
|
|
#==== Print wf/densities for a following test
|
|
prtwf 1
|
|
prtden 1
|
|
prtkden 1
|
|
|
|
#---- SCF cycle control
|
|
tolvrs 1.0d-15
|
|
nstep 18
|
|
diemac 12.0
|
|
|
|
#---- Plane-wave basis
|
|
ecut 6.
|
|
pawecutdg 10.
|
|
|
|
#---- Brillouin zone sampling
|
|
kptopt 1
|
|
ngkpt 2 2 2
|
|
nshiftk 1
|
|
shiftk 0.0 0.0 0.0
|
|
occopt 1
|
|
|
|
#---- Atomic structure
|
|
acell 3*10.26
|
|
rprim 0.0 0.5 0.5
|
|
0.5 0.0 0.5
|
|
0.5 0.5 0.0
|
|
ntypat 1
|
|
znucl 14
|
|
natom 2
|
|
typat 1 1
|
|
xred 0 0 0
|
|
1/4 1/4 1/4
|
|
nband 5
|
|
ixc -208012 # TB09 xc functional
|
|
|
|
pp_dirpath "$ABI_PSPDIR"
|
|
pseudos "Psdj_paw_pbe_std/Si.xml"
|
|
|
|
#---- Miscellaneous
|
|
enunit 1
|
|
|
|
|
|
#%%<BEGIN TEST_INFO>
|
|
#%% [setup]
|
|
#%% executable = abinit
|
|
#%% test_chain = t23.abi, t24.abi
|
|
#%% [files]
|
|
#%% files_to_test =
|
|
#%% t23.abo, tolnlines = 10, tolabs = 0.02, tolrel = 1.1, fld_options = -easy
|
|
#%% [shell]
|
|
#%% post_commands =
|
|
#%% ww_cp t23o_WFK t24i_DS1_WFK;
|
|
#%% ww_cp t23o_DEN t24i_DS1_DEN;
|
|
#%% ww_cp t23o_KDEN t24i_DS1_KDEN
|
|
#%% [paral_info]
|
|
#%% max_nprocs = 8
|
|
#%% [extra_info]
|
|
#%% authors = M. Torrent
|
|
#%% keywords = PAW
|
|
#%% description = Testing TB09 XC functional within PAW approach.
|
|
#%% Cristalline silicon
|
|
#%% Also testing the following variables:
|
|
#%% - xc_taupos : filtering of the kinetic energy density
|
|
#%% - getkden : read KE density from previous dataset
|
|
#%% - irdkden : read KE density from an external file
|
|
#%%<END TEST_INFO>
|