Your structure file seems to be not correct!
You should have only one inequivalent position and the space group is I
41/a m d.
Here is the structure:
http://som.web.cmu.edu/structures/S018-beta-Sn.html
Le 03/06/2020 à 20:40, shamik chakrabarti a écrit :
Dear Dr. Tran,
I have used both plain GGA & nlvdw independently &
in both cases the results are same. I have used Rmr*Kmax=9 for nlvdw &
7 for GGA. Do you think moving to larger Rmt*Kmax may solve the
problem? I am currently going through the literature you have sent..
with regards,
On Wed, 3 Jun 2020 at 23:53, Tran, Fabien <fabien.t...@tuwien.ac.at
<mailto:fabien.t...@tuwien.ac.at>> wrote:
At first sight you struct file seems ok, but this is difficult to
help you without more details. For instance: Which functional have
you used? Are you keeping the c/a ratio fixed? Have you looked
into the literature:
https://aip.scitation.org/doi/abs/10.1063/1.4948434
------------------------------------------------------------------------
*From:* Wien <wien-boun...@zeus.theochem.tuwien.ac.at
<mailto:wien-boun...@zeus.theochem.tuwien.ac.at>> on behalf of
shamik chakrabarti <shamik15041...@gmail.com
<mailto:shamik15041...@gmail.com>>
*Sent:* Wednesday, June 3, 2020 8:06 PM
*To:* A Mailing list for WIEN2k users
*Subject:* [Wien] Structure optimization of Beta -Sn
Dear wien2k users,
I am trying to optimize the
structure of Beta - Sn. However, even after 20% increment of the
volume there is no sign of energy minima. I am attaching the
struct file herewith this mail for your consideration.
Looking forward to hearing from you.
with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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