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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
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
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
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,
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
Hashmi
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