Dear All, I am doing calculations regarding fcc-Al, using Marzari-Vanderbilt occupation, I have done scf calculations for the same by putting the degauss values from 0.02 Ry to 0.10 Ry with ecutwfc from 12 to 60, and k-points from 6 to 60, but i can't decide which values of degauss ,ecutwfc, K-points i should choose for best results, and what is the physics behind it ? please help me.....
Lalit Mohan Kandpal Ph.d. student CSIR-National Physical Laboratory, New Delhi -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140316/440b13a2/attachment.html
