[Pw_forum] DOS calculation for hexagonal Ge2Sb2Te5 (GST)

henry odhiambo henod2001 at yahoo.com
Sun Sep 25 20:07:47 CEST 2011


Dear all,
I am trying to calculate the DOS for hexagonal Ge2Sb2Te5 (GST). When I do a nscf calculation, it crashes and I get the following error message:
 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
task # 1
from read_rho_xml : error # 1
dimensions do not match
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 
The input file (script) is attached. Where could the problem be? Please help.
 
Yours,
Henry
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