[Wien] missing case.scf file

[Josh Abeling]

When I run full calculations on the attached Cd2Re2O7.struct file I am not 
getting a case.scf file returned. I get .scf(0-2). Sometimes when I run this 
file I get an error for xdstart, but not always. I have run the WIEN2k 
calculations on many other files and never encountered this behaviour. This 
particular Cd2Re2O7.struct file is part of making input for PHON therefore it 
has one atom displaced from the original file. The other four .struct files 
that correspond to the rest of the displacements run fine and do produce a .scf 
file.

Joshua Abeling
Physics Department
Memorial University of Newfoundland

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[Wien] WIEN2PHON

[Josh Abeling]

Does anyone use or know much about using the WIEN2PHON interface for PHON, 
developed by Georg Madsen, or know if Georg Madsen still is active on this 
mailing list? I have run into a stand still with this program and haven't seen 
much activity with it in the archives of this mailing list in the last few 
years. I would like to know if there is a possibility of getting help out there.

Joshua Abeling
Department of Physics 
Memorial University of Newfoundland

[Wien] WIEN2PHON

[Josh Abeling]

When I run the cellconv part of WIEN2PHON I am returned a line stating that the 
structure I am using is not a primitive cell eventhough it is. Has anyone else 
encountered this Nonprim cell problem, and how do I fix it? 
I am working with the Cd2Re2O7 structure. I am using the redhat enterprise 
linux 5.3 operating system with AMD Opteron processor and PGI/PGCC compilers. 

[Wien] .struct files

[Josh Abeling]

I have used init_lapw using the example case.struct files and have no problems 
there. When it comes to making my own file I was wondering what are the initial 
values I would need to run the nn, symmetry and sgroup programs? From chapter 4 
of the user's guide it seems all you would need are the title, lattice type, 
format mode,and lattice constants and angles. When I try to run x nn on a 
.struct file with just these is does not complete, and if I fill in the first 
line of the atomic-index the x nn program will complete but without returning 
any values and the symmetry and sgroup programs will not run. I am working with 
A2B2O7 type transition-metal pyrochlore oxides.


Joshua Abeling
Memorial University of Newfoundland


- Original Message 
From: Laurence Marks l-ma...@northwestern.edu
To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
Sent: Mon, March 22, 2010 9:16:20 AM
Subject: Re: [Wien] .struct files

Assuming that you have a valid case.struct, init_lapw works fine and
is what many people use instead. The web interface is more convenient
for a few things. So long as you are moderately experienced with
Wien2k, it should work fine.

On Sun, Mar 21, 2010 at 11:16 PM, Josh Abeling josh_abeling at yahoo.ca wrote:
 Has or is anyone running WIEN2k without the w2web interface and directly from 
 the case.struct files? If so what values do I need to specify in my initial 
 case.struct file to get things going?

 Joshua Abeling
 Memorial University of Newfoundland


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-- 
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
Chair, Commission on Electron Crystallography of IUCR
www.numis.northwestern.edu/
Electron crystallography is the branch of science that uses electron
scattering and imaging to study the structure of matter.
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