Hi;
I am trying to perform an IR/RAMAN spectroscopy study for ReSe₂ and ReS₂, but I keep getting ‘’ Error in routine electrons (1):
charge is wrong: smearing is needed ‘’ in job.sdout file , Error in routine pw_readschemafile (1):
xml data file not found in job.sdout.ph_raman.x and Error in routine dynmat (1):
File ph.x.dynraman not found in job.sdout.raman.errors in every case.
Also, I am unable to change occupations = ‘fixed’ in the scf & pw.x file. Could you help me fix this?
Calculation errors can be caused by a variety of reasons, and the error messages provided may not be sufficient to determine the exact problem.
For common causes and solutions to QE calculation errors, please refer to the MatSQ docs page or the Quantum Espresso user forum.
I also recommend reviewing blog posts and retrying the calculation.