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Error in routine pw2casino : Mismatch in computed energy
Posted: Wed May 13, 2015 11:39 am
by 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.
Re: Error in routine pw2casino : Mismatch in computed energy
Posted: Sat May 16, 2015 12:08 am
by 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
Re: Error in routine pw2casino : Mismatch in computed energy
Posted: Sun May 17, 2015 4:45 am
by Abhiroop_Lahiri
Thank you
I sent you the input file by email
Re: Error in routine pw2casino : Mismatch in computed energy
Posted: Sun May 17, 2015 9:51 am
by Mike Towler
Thanks.. Repeat question: what version of PWSCF were you using?
Re: Error in routine pw2casino : Mismatch in computed energy
Posted: Mon May 25, 2015 6:57 am
by 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
Re: Error in routine pw2casino : Mismatch in computed energy
Posted: Mon May 25, 2015 8:57 am
by Abhiroop_Lahiri
I am using the PWSCF version 5.1.2. I also mentioned in the mail which I sent to you
Re: Error in routine pw2casino : Mismatch in computed energy
Posted: Wed Jun 03, 2015 3:59 pm
by Abhiroop_Lahiri
Please help me with this
Re: Error in routine pw2casino : Mismatch in computed energy
Posted: Wed Jun 03, 2015 4:02 pm
by 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