[Pw_forum] accuracy of the energies printed to file

[Małgorzata Wawrzyniak-Adamczewska]

Hello Colleagues, 

thank You for help. I will introduce the suggested modifications into
code. 

I will let You know if it works. 

Best wishes, 

Malgorzata Wawrzyniak-Adamczewska 

Faculty of Physics, ZSECS 

Adam Mickiewicz University, Poznan, Poland 

--------------------------------------------------------------------------------------------------------------


Message: 3
Date: Fri, 29 Jan 2016 14:34:58 +0100
From: Marcin Kurpas <marcin.kurpas at us.edu.pl>
Subject: Re: [Pw_forum] accuracy of the energies printed to file
To: PWSCF Forum <pw_forum at pwscf.org>
Message-ID:
 <CALD0eCDQxz2zw7SJ35=UW4OYZtXJdKKXqWX4JrQAiUUUrMtjkA at mail.gmail.com>
Content-Type: text/plain; charset="utf-8"

Hi Malgorzata,

you have to change the precision of writing into a file in the file
PP/src/bands.f90 and recompile.
If I am correct the corresponding lines are 463-471 (for QE .5.1.2) but
it
may differ depending on the build.
A fragment of code below.

 463: WRITE (iunpun, '(10x,3f16.10)') xk(1,ik),xk(2,ik),xk(3,ik)
 WRITE (iunpun, '(10f16.10)') (et (il(ibnd,ik), ik) &

Best regards,
Marcin Kurpas

2016-01-29 14:08 GMT+01:00 Ma?gorzata Wawrzyniak-Adamczewska <
mwaw at amu.edu.pl>:

Dear QE users and developers,

I was wondering if there is a possibility to increase

the accuracy of the energies printed in the e.g. scf.out file or
bands.out
file?

I find the accuracy of D^-4:

-------------------------------------------------------------------------------------------------------

 k = 0.0000 0.0000 0.0000 ( 2289 PWs) bands (ev):

 -21.2789 -21.2789 -9.3618 -9.3618 -4.7450 -4.7450 -4.7357 -4.7357
 1.2876 1.2876 2.0573 2.0573 2.2604 2.2604 4.3273 4.3273
 4.9921 4.9921 6.6656 6.6656 6.6734 6.6734 8.2476 8.2476
 9.4082 9.4082 9.8358 9.8358 10.9914 10.9914 13.5952 13.5952

-----------------------------------------------------------------------------------------------------

and would like to increase it to D^-7.

Thank you in advance,

Malgorzata Wawrzyniak

_______________________________________________
Pw_forum mailing list
Pw_forum at pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

-- 
dr Marcin Kurpas
Zaklad Fizyki Teoretycznej,
Instytut Fizyki, Uniwersytet Slaski
ul Bankowa 14, 40-007 Katowice
tel. 32 359 21 07
-------------- next part --------------
An HTML attachment was scrubbed...
URL: 
http://pwscf.org/pipermail/pw_forum/attachments/20160129/28cd9d1b/attachment-0001.html


------------------------------

Message: 4
Date: Fri, 29 Jan 2016 15:58:20 +0100
From: Paolo Giannozzi <p.giannozzi at gmail.com>
Subject: Re: [Pw_forum] accuracy of the energies printed to file
To: PWSCF Forum <pw_forum at pwscf.org>
Message-ID:
 <CAPMgbCtSwWQ=FehS=6zStBiFajW-wk+MFiovbFueAbijXwSEQA at mail.gmail.com>
Content-Type: text/plain; charset="utf-8"

For the self-consistent code, the output format is in
PW/src/print_ks_energies.f90 and can be easily modified. Getting
Kohn-Sham
energies converged with 7 decimals will require a very strict
convergence
threshold, though.

Paolo

_______________________________________________
Pw_forum mailing list
Pw_forum at pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

 
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20160130/3645cc47/attachment.html>