Look at your "SnS2_Vopt_GGA_initial.struct" file (with text editor [1]).
I see:
...
H LATTICE,NONEQUIV.ATOMS: 2164_P-3m1
...
ATOM -2: X=0.33330000 Y=0.66670000 Z=0.23026000
...
Refer to the previous mailing list post last week and links herein [2]
about why 0.33330000 and 0.66670000 cannot be used for 1/3 (e.g., needs
to be 0.33333333) and 2/3, respectively.
[1] https://en.wikipedia.org/wiki/List_of_text_editors
[2]
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19486.html
On 1/24/2020 4:54 AM, 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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