Hello siesta user, I am trying CG calculation of orthrombic SrRuO3, with a=5.574, b=5.541 and c=7.854 Ang after relaxation the forces and the pressures are achieving almost zero. But I find that after relaxation the a=5.742841, b=5.657376 and c=7.393676
The fdf file is attached here with...
Bipul Rakshit
SRF DAE-BRNS
Computational Research Lab.
Barkatullah University,
Bhopal 462 026, India
Mob.: +919406540952
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srruo3.fdf
Description: Binary data
