Re: [Wien] Problem with structeditor for slabs

2014-02-21 Thread Michael Sluydts
Thanks Robert, All slabs have now generated succesfully without any holes. Kind regards, Michael Sluydts Robert Laskowski schreef op 21/02/2014 3:18: Hi, cp attached file to $WIENROOT/SRC_structeditor/bin. thanks Robert On 20 February 2014 PM 10:17:55 Michael Sluydts wrote: Hello

[Wien] steucture phases stability

2014-02-21 Thread MAHDI SALMANI HIRMAND
Dear Wien2k users, How can i find structure phases stability of a compound in two symmetries? How can i find the pressure related to it? Is it necessary to use Gibbs energy for finding the pressure which symmetry of compound will change? Please give me some advices. With best, mahdi

Re: [Wien] steucture phases stability

2014-02-21 Thread Oleg Rubel
Please, check this text: http://onlinelibrary.wiley.com/book/10.1002/9780470447710 Chapter 7 Equilibrium Phase Diagrams from Ab Initio Thermodynamics (pages 163-177) can be a good starting point. Oleg On Fri, Feb 21, 2014 at 7:51 AM, MAHDI SALMANI HIRMAND mahdisa_ri...@yahoo.com wrote: Dear

[Wien] Error in lapw2 during DOS

2014-02-21 Thread Lawal Mohammed
Dear Developers and Users, We are trying to improve our calculation by using MBJ potential. Electron charge density finished successfully,as we run x lapw2 -qtl for DOS this error appears. forrtl: severe (24): end-of-file during read, unit 10, file /root/WIEN2k/mbj/./mbj.vector Image