[Wien] Volume optimization of Sn

[shamik chakrabarti]

Dear Wien2k users,

                 I have tried to optimize the volume of Sn using both
tetragonal & cubic structure as depicted in two cif files attached
herewith. However, in both the cases I have found that energy minima is not
achieved even after 30-40 % increase of volume. I am using GGA for
optimization of the volume. Also, I have tried with both nonmagnetic & spin
polarized cases & got the same result!

Am I doing something wrong? or the structure is wrong? I am sending the B-M
fitting of volume optimization curve herewith this mail too.

Any response is eagerly awaited.

with regards,

-- 
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/20200206/f9cae139/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: Sn_mp-84_symmetrized.cif
Type: application/octet-stream
Size: 1454 bytes
Desc: not available
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20200206/f9cae139/attachment.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: Sn_mp-117_symmetrized.cif
Type: application/octet-stream
Size: 5848 bytes
Desc: not available
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20200206/f9cae139/attachment-0001.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: Sn OPT.docx
Type: application/vnd.openxmlformats-officedocument.wordprocessingml.document
Size: 15321 bytes
Desc: not available
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20200206/f9cae139/attachment.docx>