18.09.2020 13:07, Ramsewak Kashyap wrote:
-----------------------Initial structure----------------------------
9.672941 9.768561 10.009879 90.000000 99.180000 90.000000
ATOM -1: X=0.27640000 Y=0.45980000 Z=0.70740000
---After accepting "Use struct-file generated by sgroup?" ----
10.009879 9.672941 9.768561 90.000000 90.000000 99.180000
ATOM 1: X=0.20740000 Y=0.77640000 Z=0.95980000
----Here the lattice parameters are changed in cyclic order but atomic
positions are not.
I see that both the parameters and positions are changed in the same
way, and positions are shifted by 0.5,0.5,0.5
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
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