[Wien] Volume optimization of Sulphur

[Lyudmila Dobysheva]

10.03.2020 10:45, shamik chakrabarti wrote:
 > I have started volume optimization of S using a cif file attached
 > herewith using nlvdw. The simulation goes well and presented a
 > minima in the volume vs energy curve. However, when I opt for the
 > calculation of unit cell volume for R_3 (space group no. 148) crystal
 > system with the formula V = a^2 c sin60, the lattice parameter comes
 > out to be too much smaller (a=b= 7.6 A in comparison to experimental
 > a=b=10.818 A).

As far as I understand you have done a volume opt of a struct file 1 
with good results (?) and a volume opt of a struct file 2 R_3 with bad 
results (?).
So, you are to send the two struct files and some other input files. Now 
it is difficult to understand the problem.

Best wishes
Lyudmila Dobysheva
------------------
http://ftiudm.ru/content/view/25/103/lang,english/
Physics-Techn.Institute,
Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci.
426000 Izhevsk Kirov str. 132
Russia
---
Tel. +7 (34I2)43-24-59 (office), +7 (9I2)OI9-795O (home)
Skype: lyuka18 (office), lyuka17 (home)
E-mail: lyuka17 at mail.ru (office), lyuka17 at gmail.com (home)