mirror of https://github.com/abinit/abinit.git
65 lines
2.0 KiB
Plaintext
65 lines
2.0 KiB
Plaintext
# Disable all checks (and associated fixes) thanks to expert_user .
|
|
|
|
nband 16
|
|
tolvrs 1.0e-10
|
|
|
|
# Definition of the unit cell: inaccurate hcp
|
|
rprim 1.0000000000E+00 -6.8780443909E-07 -1.5175935869E-37
|
|
-5.0000059566E-01 8.6602505988E-01 -1.5175935869E-37
|
|
6.1232339957E-17 1.0605752387E-16 1.0000000000E+00
|
|
acell 6.8737601012E+00 6.8737601012E+00 2.2206443012E+01
|
|
|
|
expert_user 3
|
|
|
|
# Definition of the atom types
|
|
ntypat 2
|
|
znucl 49 7
|
|
|
|
# Definition of the atoms
|
|
natom 8
|
|
typat 1 1 1 1 2 2 2 2
|
|
xred 3.3282949320E-01 6.6617050680E-01 -1.8297391563E-04
|
|
3.3282949320E-01 6.6617050680E-01 4.9981702608E-01
|
|
6.6617050680E-01 3.3282949320E-01 2.4981702608E-01
|
|
6.6617050680E-01 3.3282949320E-01 7.4981702608E-01
|
|
3.3283751039E-01 6.6616248961E-01 1.8918297392E-01
|
|
3.3283751039E-01 6.6616248961E-01 6.8918297392E-01
|
|
6.6616248961E-01 3.3283751039E-01 4.3918297392E-01
|
|
6.6616248961E-01 3.3283751039E-01 9.3918297392E-01
|
|
|
|
# Definition of the k-point grid
|
|
ngkpt 1 1 1
|
|
kptopt 1
|
|
nshiftk 1
|
|
shiftk 0.0 0.0 0.0
|
|
|
|
# Definition of the planewave basis set (at convergence 16 Rydberg 8 Hartree)
|
|
ecut 5.0 # Maximal kinetic energy cut-off, in Hartree
|
|
|
|
# Definition of the SCF procedure
|
|
nstep 1 # Maximal number of SCF cycles
|
|
diemac 12.0
|
|
ixc -208012 # TB09 .
|
|
usekden 1
|
|
|
|
pp_dirpath "$ABI_PSPDIR"
|
|
pseudos "PseudosHGH_pwteter/49in.3.hgh, PseudosHGH_pwteter/7n.5.hgh"
|
|
|
|
#%%<BEGIN TEST_INFO>
|
|
#%% [setup]
|
|
#%% executable = abinit
|
|
#%% [files]
|
|
#%% files_to_test =
|
|
#%% t19.abo , tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00
|
|
#%% [paral_info]
|
|
#%% max_nprocs = 1
|
|
#%% [extra_info]
|
|
#%% authors = X. Gonze
|
|
#%% references =
|
|
#%% keywords =
|
|
#%% description =
|
|
#%% InN non-primitive cell, doubled wurtzite, rather inaccurate rprimd and xred.
|
|
#%% Test disabling all checks and fixes of atomic positions or cell parameters. Otherwise, similar to v9#192 (previously v9#17)
|
|
#%% topics = crystal
|
|
#%%<END TEST_INFO>
|