[QE-users] Relax Calculations

[Poonam Kaushik]

Hello All,
I want to do relax calculations for FeS. I am trying from the last three
days but in the output, I am not getting anything. Also, I tried by putting
K_points(gamma) and in the cell sections 'do_cellfree=xyz', after
completing 100 iterations in this case output stops after completing 100
iterations. I am attaching my input and output files.
Any suggestions would be greatly appreciable.




-------------------------------------------------------------------------------------------------
Poonam Sharma
Research Scholar
Department of Physics
Indian Institute of Technology Bombay
Mumbai - 400076
India.
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