[Pw_forum] th calculation is not convergence using PAW [please help]!!!
Ganjar Kurniawan
zargan88 at gmail.com
Tue Mar 4 10:53:49 CET 2014
Dear QE users
This is the first time I use the PAW pseudopotential. I have calculated the
system using the PAW pseudopotential, but the convergence is very hard to
achieve. I treat the system as insulator (according to the experiment) and
I have tried to vary the mixing beta value from 0.7 until 0.2 (the latest
which I give with the difference is 0.1 gradually) but the latest result
become worst than the before.
The question is whats wrong with my input??
how about the value of ecutrho I have given??
What I must to do??
input and output file are attached
I hope your advice please..
Thank you
Best Regard....
Ganjar Kurniawan
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