Search found 4 matches

by Abhiroop_Lahiri
Mon May 25, 2015 8:57 am
Forum: Computational electronic structure
Topic: Error in routine pw2casino : Mismatch in computed energy
Replies: 7
Views: 48335

Re: Error in routine pw2casino : Mismatch in computed energy

I am using the PWSCF version 5.1.2. I also mentioned in the mail which I sent to you
by Abhiroop_Lahiri
Wed May 13, 2015 11:39 am
Forum: Computational electronic structure
Topic: Error in routine pw2casino : Mismatch in computed energy
Replies: 7
Views: 48335

Error in routine pw2casino : Mismatch in computed energy

When I try to generate a 'pwfn.data' file using Quantum Espresso by using the flag '-pw2casino', After all the iterations, it says " Error in routine pw2casino (1): Mismatch in computed energy " and then stops. And the pwfn.data file is not generated.