[Wien] problem in k-parallel execution

2010-07-28 Thread mohaddeseh abbasnejad
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[Wien] mBJ potential for molecules?

2010-07-28 Thread Ricardo Faccio
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[Wien] About WORK FUNCTION CALCULATION FOR METAL SURFACE

2010-07-28 Thread Laurence Marks
Look at VZER* at the bottom of case.scf0, which prints it for you. Pick * to be the relevant one for your surface. 2010/7/28 WangJianGuang jgwang116 at hotmail.com: Dear Wien2k users, I am calculating the adsorption properties of O2 on Pu surface using WIEN2K_08. I want to calculate work

[Wien] Changes in case_xx.def files

2010-07-28 Thread Laurence Marks
This could be quite a lot of work. Some simpler suggestions: 1) In param.inc in SRC_lapw[0-2] change to PARAMETER (restrict_output= 1) This will reduce the size of the log files 2) Use -assu buff in your compilation options -- this writes data in big chunks not line-by-line and is