# Solid Argon in fcc structure, experimental lattice parameter
ndtset 3
#Second dataset, mGGA calculation
getwfk2 -1
ixc2 -12208
usekden2 1
prtkden2 1
#Third dataset, non-SCF mGGA calculation
getden3 -1
ixc3 -12208
usekden3 1
kptopt3 0
kpt3 0 0 0
iscf3 -2
acell 3*9.9323
ntypat 1
typat *1
znucl 18.0
ecut 20
enunit 2
# wavefunction calculation
nstep 9
tolwfr 1.0d-16
kptopt 1
shiftk 0.0 0.0 0.0
0.0 0.5 0.5
0.5 0.0 0.5
0.5 0.5 0.0
# Default test
rprim 0 .5 .5 .5 0 .5 .5 .5 0
natom 1
xred 0.000 0.000 0.000
nband 8
ngkpt 2 2 2
nshiftk 4
# Use the following input variable to test the convergence up to 16 atoms in a row.
#chkprim 0
#chksymbreak 0
#rprim .5 -.5 0 .5 .5 0 0 0 8
#natom 16
#xred 0 0 0.01
# 1/2 1/2 1/16
# 0 0 2/16
# 1/2 1/2 3/16
# 0 0 4/16
# 1/2 1/2 5/16
# 0 0 6/16
# 1/2 1/2 7/16
# 0 0 8/16
# 1/2 1/2 9/16
# 0 0 10/16
# 1/2 1/2 11/16
# 0 0 12/16
# 1/2 1/2 13/16
# 0 0 14/16
# 1/2 1/2 15/16
#nband 128
#ngkpt 2 2 1
#nshiftk 1
#diemac 2 # Important to get a reasonable convergence, both in LDA and mGGA !
## After modifying the following section, one might need to regenerate the pickle database with runtests.py -r
#%%
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test =
#%% t19.out, tolnlines = 8, tolabs = 1.1e-6, tolrel = 5.0e-4
#%% psp_files = 18ar.revpbe
#%% [paral_info]
#%% max_nprocs = 6
#%% [extra_info]
#%% authors = Unknown
#%% keywords =
#%% description =
#%% Argon solid, experimental lattice parameter.
#%% Realistic parameters are used (ecut=20, ngkpt=2x2x2 shifted 4 times, but centered on Gamma).
#%% Test the mGGA functional from Tran and Blaha (correction to Becke-Johnson).
#%% The LDA gap is observed at Gamma : 8.071 eV, is in reasonable agreement with the gap from the TB paper PRL 102, 226401 (2009),
#%% where it is mentioned to be 8.16 eV.
#%% The mGGa gap is 14.688 eV. The TB paper mentions 13.91 eV. The experimental value is 14.20 eV.
#%% The reading of the kinetic energy density, to start a non-SCF calculation is not yet implemented,
#%% as of ABINITv6.12.0 .
#%% This test was used to examine the speed of the convergence in case of elongated cells, up to 16 atoms.
#%% The mGGA convergence was found to be similar to the LDA convergence.
#%% Also, test non-self-consistent mGGA calculation, with reading of the previously produced _DEN and _KDEN files.
#%%