[Wien] plane wave exhausted error

[shamik chakrabarti]

Dear Gavin,

                Thanks a lot!. Our problem is solved & the calculation is
running fine.

with regards,

On Fri, 24 Jan 2020 at 17:52, Gavin Abo <gsabo at crimson.ua.edu> wrote:

> 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
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>


-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20200124/a3c5c826/attachment.html>