Error in routine pw2casino : Mismatch in computed energy

Any other relevant topic not directly about QMC, including DFT, quantum chemistry, etc..

Error in routine pw2casino : Mismatch in computed energy

Postby Abhiroop_Lahiri » Wed May 13, 2015 11:39 am

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.
Abhiroop_Lahiri
 
Posts: 4
Joined: Sat Jun 28, 2014 7:38 am

Re: Error in routine pw2casino : Mismatch in computed energy

Postby Mike Towler » Sat May 16, 2015 12:08 am

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
Mike Towler
 
Posts: 234
Joined: Thu May 30, 2013 11:03 pm
Location: Florence

Re: Error in routine pw2casino : Mismatch in computed energy

Postby Abhiroop_Lahiri » Sun May 17, 2015 4:45 am

Thank you :-) I sent you the input file by email
Abhiroop_Lahiri
 
Posts: 4
Joined: Sat Jun 28, 2014 7:38 am

Re: Error in routine pw2casino : Mismatch in computed energy

Postby Mike Towler » Sun May 17, 2015 9:51 am

Thanks.. Repeat question: what version of PWSCF were you using?
Mike Towler
 
Posts: 234
Joined: Thu May 30, 2013 11:03 pm
Location: Florence

Re: Error in routine pw2casino : Mismatch in computed energy

Postby Mike Towler » Mon May 25, 2015 6:57 am

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
Mike Towler
 
Posts: 234
Joined: Thu May 30, 2013 11:03 pm
Location: Florence

Re: Error in routine pw2casino : Mismatch in computed energy

Postby Abhiroop_Lahiri » Mon May 25, 2015 8:57 am

I am using the PWSCF version 5.1.2. I also mentioned in the mail which I sent to you
Abhiroop_Lahiri
 
Posts: 4
Joined: Sat Jun 28, 2014 7:38 am

Re: Error in routine pw2casino : Mismatch in computed energy

Postby Abhiroop_Lahiri » Wed Jun 03, 2015 3:59 pm

Please help me with this
Abhiroop_Lahiri
 
Posts: 4
Joined: Sat Jun 28, 2014 7:38 am

Re: Error in routine pw2casino : Mismatch in computed energy

Postby Mike Towler » Wed Jun 03, 2015 4:02 pm

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
Mike Towler
 
Posts: 234
Joined: Thu May 30, 2013 11:03 pm
Location: Florence


Return to Computational electronic structure

Who is online

Users browsing this forum: No registered users and 1 guest

cron