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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140304/c125d523/attachment.html -------------- next part -------------- A non-text attachment was scrubbed... Name: vc-relax3.in Type: application/octet-stream Size: 2997 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140304/c125d523/attachment.obj -------------- next part -------------- A non-text attachment was scrubbed... Name: vc-relax3.out Type: application/octet-stream Size: 93350 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140304/c125d523/attachment-0001.obj
