Edit your cif file and change
S1 S2- 2 d 0.3333 0.6667 0.25(2) 1. 0 d
to
S1 S2- 2 d 0.33333333 0.66666667 0.25(2) 1. 0 d
PS: cif2struct has already an automatic fix for inaccurate positions for
hexagonal symmetry, but not yet for trigonal cases. The next version of
cif2struct will have it.
On 1/24/20 12:54 PM, shamik chakrabarti wrote:
Dear Wien2k users,
We are trying to simulate the
properties of SnS2. We have created a struct file from cif file of SnS2
and then have modified the structure according to rietveld refinement.
However we are getting error "plane wave exhausted" due to the wrong
struct file created during initialization. I am sending both the cif
file and the modified struct files herewith this mail for your reference.
We are getting this wrong struct file during "save structure".
Please convey us what we are supposed to do. Thanks in advance.
with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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