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 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 > > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671
