Re: [Wien] Problem in calculating effective mass along High symmetry direction

From: Gavin Abo gs...@crimson.ua.edu To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Sent: Monday, April 8, 2013 12:04 AM Subject: Re: [Wien] Problem in calculating effective mass along High symmetry direction According the post is this link: http

Re: [Wien] Problem in calculating effective mass along High symmetry direction

You can likely check whether your structure is symmorphic or non-symmporhic with the terminal command: grep PGBSYM * Note: This file grep requires that 'x symmetry' was ran first during initialization to create the case.outputs file. If symmporhic, as the message not treated with irrep

[Wien] Problem in calculating effective mass along High symmetry direction

Respected Wien2k Community We are relatively inexperience in calculating effective mass. We see that some files are unreadable in x lapw2 -band -qtl -up . We try to fix the problem in many ways but problem persist. Kindly suggest the correction Commandline: x lapw2 -band -qtl -up Program

Re: [Wien] Problem in calculating effective mass along High symmetry direction

According the post is this link: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-January/015945.html You need to run x lapw1 -dn. On 4/7/2013 7:54 AM, Masood Yousaf wrote: Respected Wien2k Community We are relatively inexperience in calculating effective mass. We see that some files

Re: [Wien] Problem in calculating effective mass along High symmetry direction

Thank you so much. Best wishes Masood From: Gavin Abo gs...@crimson.ua.edu To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Sent: Monday, April 8, 2013 12:04 AM Subject: Re: [Wien] Problem in calculating effective mass along High