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. _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
