Dear Aziz
you can use the CIF file coordinates directly using the crystal_sg
format for the coordinates in atomic positions, and specify the
space_group number in the system namelist ( please look at the input
documentation ).
This information is all contained in the CIF file. You were also using
the wrong ibrav,
if you look at the axes angles you can see that A and B axes are
orthogonal to C axis and they form a 120 angle between them so I guess
should be ibrav=4 not 5.
Other thing for the CIF files includes 3 coordinates even for the 3a
positions, 2 of them are redundant and I don't know why the programs
stops instead of ignoring them so you have to take them off the input.
You can find more information about any wyckoff position in this site
http://www.cryst.ehu.es/cryst/get_wp.html
I attach an input file with Wyckoff position for your case, I hope it works
regards - Pietro
On 10/30/2018 09:30 PM, Aziz Fall wrote:
Dear Quantum Espresso team,
I am a researcher from the University of Michigan Ann Arbor. I am
still fairly new to Quantum Espresso. I have been recently trying to
run a band structure calculation of CrI3. The first step I took was to
write the scf input file for CrI3 and plug in all of the cell
parameters and atomic positions from a corresponding CIF file that I
downloaded from Springer. But when I visualize the scf file in
XCrysden it gives me the wrong atomic structure, even though the
atomic positions I put into it are from the cif file. Any help in
solving this problem would be greatly appreciated. I have attached
both my scf and cif files below.
Thank You,
Sincerely Aziz Fall
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&control
calculation='relax'
restart_mode='from_scratch',
prefix='crI3'
pseudo_dir='/scratch/pdelugas/qe_gitlab/pseudo/',
outdir='./',
/
&system
space_group = 151
ibrav = 4,
A = 6.85,
B = 6.85 ,
C = 19.89 ,
nat= 5, ntyp= 2,
ecutwfc = 16.7,
lspinorb=.true.,
noncolin = .true.,
rhombohedral=.false.,
occupations = 'smearing', smearing='gaussian', degauss=0.01
/
&electrons
mixing_beta = 0.7
conv_thr = 1.0d-6
/
&ions
ion_dynamics="bfgs",
/
ATOMIC_SPECIES
Cr 52.00 Cr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF
I 126.90 I.rel-pbe-n-rrkjus_psl.0.2.2.UPF
ATOMIC_POSITIONS crystal_sg
Cr 3a 0.44444
Cr 3a 0.77778
I 6c 0.11111 0.22222 0.406
I 6c 0.11111 0.55556 0.26
I 6c 0.44445 0.22222 0.26
K_POINTS (automatic)
8 8 1 0 0 0
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