[Pw_forum] convergence is hard to achieve using PAW

Ganjar Kurniawan zargan88 at gmail.com
Tue Mar 4 02:35:10 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
Bandung Institute of Technology
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