[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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