[Wien] plane wave exhausted error

[Gavin Abo]

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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