Error in routine pw2casino : Mismatch in computed energy

[Abhiroop_Lahiri]

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.

[Mike Towler]

Hi Abhiroop,

You need to send me the PWSCF input file you're using so I can try to run the calculation myself.

However, I should note that PWSCF's CASINO support was broken for about 6 months recently. I quote from the CASINO DIARY file:

Code: Select all

---[v2.13.457]---
* Updated manual, FAQ, website, and various README files with the following
  information:
  -- Mike Towler, 2015-01-20

  Unmodified versions 5.1 or 5.1.1 of the PWSCF DFT code (extant from April ->
  December 2014) contain a bug introduced by the developers that affected the
  CASINO converter routine. SVN development versions from December 2014 contain
  a fix for this bug, as will subsequent releases.

  To fix the bug manually, then replace line 366 of PW/src/pw2casino_write.f90

   CALL get_buffer (evc, nwordwfc, iunwfc, ikk )

  with

   IF( nks > 1 ) CALL get_buffer (evc, nwordwfc, iunwfc, ikk )

Which version of PWSCF are you using?

Mike

[Abhiroop_Lahiri]

Thank you I sent you the input file by email

[Mike Towler]

Thanks.. Repeat question: what version of PWSCF were you using?

[Mike Towler]

Hi Abhiroop,

If you want me to devote some time to answering your question, you need to tell me what version of PWSCF you're using..

Cheers,
Mike

[Abhiroop_Lahiri]

I am using the PWSCF version 5.1.2. I also mentioned in the mail which I sent to you

[Abhiroop_Lahiri]

Please help me with this

[Mike Towler]

Hi Abhiroop,

Sorry - I'm not ignoring you. Very very busy at the moment; will try to look at it sometime in the next few days.

Mike