[Pw_forum] Error in nscf calculation.

robert.guzman guzmanar at cab.cnea.gov.ar
Sat Jan 24 06:11:35 CET 2015


Dear Users

I am using espresso-5.1 to calculate the projected density of states. 
Firstly in my system I need a nscf calculation to calculate 452 k 
points. But when the nscf calculation has been finished appears a error 
in the terminal:

# FROM IOTK LIBRARY, VERSION 1.2.0
# UNRECOVERABLE ERROR (ierr=1)
# ERROR IN: iotk_write_dat (iotk_dat+COMPLEX2_0.f90:1013)
# CVS Revision: 1.27

And when I try to calculate the projected density of states, inside of 
the output file was written:

Error in routine pw_readfile (1):
error reading header of xml data file

Thus the projected density of states had not been calculated.

Please, Where is my error?

Thanks!

R.M. Guzman Arellano
Instituto Balseiro.



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