Search found 4 matches
- Wed Jun 03, 2015 3:59 pm
- Forum: Computational electronic structure
- Topic: Error in routine pw2casino : Mismatch in computed energy
- Replies: 7
- Views: 85221
Re: Error in routine pw2casino : Mismatch in computed energy
Please help me with this
- Mon May 25, 2015 8:57 am
- Forum: Computational electronic structure
- Topic: Error in routine pw2casino : Mismatch in computed energy
- Replies: 7
- Views: 85221
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
- Sun May 17, 2015 4:45 am
- Forum: Computational electronic structure
- Topic: Error in routine pw2casino : Mismatch in computed energy
- Replies: 7
- Views: 85221
Re: Error in routine pw2casino : Mismatch in computed energy
Thank you 
I sent you the input file by email
I sent you the input file by email- Wed May 13, 2015 11:39 am
- Forum: Computational electronic structure
- Topic: Error in routine pw2casino : Mismatch in computed energy
- Replies: 7
- Views: 85221
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.