[Pw_forum] Details of partial density of states calculation

2013-05-05 Thread Holzwarth, Natalie
phone: 1-336-758-5510 Winston-Salem, NC 27109 USA office: Rm. 300 Olin Physical Lab -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130505/8efcd1c1/attachment.html

[Pw_forum] [100] surface relaxation of Al

2013-05-05 Thread Denis Davydov
Dear all, while learning how QE works, i'm trying to relax ion positions at the [100] surface of FCC Aluminum. Looking at Exercise 4 of day1, QE workshop (2012), i made an input file to relax ion position (starting from ideal) while keeping 2 layers fixed in the "bulk" (asymmetric slab