[Wien] compilation problem for the installation of wien2k

2012-02-07 Thread Ramkumar Thapa
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[Wien] Join my network on LinkedIn

2012-02-07 Thread Patricia Abdel Rahim via LinkedIn
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[Wien] initiation failed

2012-02-07 Thread xiao.jianp...@bccms.uni-bremen.de
Dear All, I want to investigate Fe2O3 (SG=167, R-3c). However, I always get crash to initiate calculation. It complains the Fe2O3.struct can not be found. Actually I have prepare Fe2O3.struct and it also read for previous initiation. Could you help advise what is the problem? Thanks a lot! I also

[Wien] initiation failed

2012-02-07 Thread Peter Blaha
Make sure your directory is named Fe2O3 and the name of the struct file is in fact Fe2O3.struct. Linux is case sensitive, so Fe2o3 does NOT work. Am 07.02.2012 18:19, schrieb xiao.jianping at bccms.uni-bremen.de: Dear All, I want to investigate Fe2O3 (SG=167, R-3c). However, I always get

[Wien] initiation failed

2012-02-07 Thread Lee, Yongbin [A LAB]
I had a similar problem with R structure and with version WIEN2k_11.1 For my case it was happened because x symmetry or x symmetso failed to rewrite new *.struct. I copied symmetry.f from OLD VESRSION(10.3) and recompiled. The problem was solved but I'm not sure it is proper way to solve. I

[Wien] Wien Digest, Vol 75, Issue 2

2012-02-07 Thread xiao.jianp...@bccms.uni-bremen.de
Dear All, I have checked directory and it is correct. The problem is still. I found the file Fe2O3.in2_st is different with others successful cases. It is not complete only following content: TOT (TOT,FOR,QTL,EFG,FERMI) -13.0 100.0 0.50 0.05EMIN, NE,

[Wien] Wien Digest, Vol 75, Issue 2

2012-02-07 Thread Laurence Marks
Did you check that the struct file is correct using Xcrygen or similar to view it? The case.in2_st file you provide the contents of suggests that something has gone wrong with it, perhaps the symmetry issue mentioned in an earlier email. On Tue, Feb 7, 2012 at 4:20 PM, xiao.jianping at

[Wien] help required

2012-02-07 Thread arqum hashmi
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