[Wien] initiation failed
xiao.jianping at bccms.uni-bremen.de
xiao.jianping at bccms.uni-bremen.de
Tue Feb 7 18:19:36 CET 2012
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 check Al2O3 which is in directory "example_struct_files". The same
problem occurs I guess probably it is not related with my own structure.
>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
continue with inputfiles or restart with setrmt (c/r)
c
next is inputfiles
-----> in Fe2O3.in1_st select RKmax ( usually 5.0 - 9.0 )
-----> in Fe2O3.in2_st select LM's, GMAX and Fermi-Energy method
> inputfiles prepared (18:16:05)
stop error: Required file Fe2O3.struct not found
>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
All the best
Jianping
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