# Check of not tolerated value of tnons, and associated suggestions for correction.
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
chkprim 0
chksymtnons 2
tolsym 1.0e-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"
#%%
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test =
#%% t17.out , 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 automatic correction of rprimd, tnons and xred, as well as final
#%% proposal of atomic positions that would given tolerated values of tnons
#%% if chksymtnons is not set to zero.
#%% WARNING XG20201109: the xred is presently too symmetric (with respect to symrel), so that it is fully
#%% matching the FFT grid at the end. One should shift the xred by 0.01.
#%% I tried this, but then the symmetrize_xred was unable to select the correcting proposal.
#%% In order to debug, one should likely select a simpler case, with orthogonal rprim
#%% So, at present there is no test of properly working chksymtnons 2 .
#%% topics = crystal
#%%