[Pw_forum] accuracy of the energies printed to file

[Paolo Giannozzi]

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

On Fri, Jan 29, 2016 at 2:34 PM, Marcin Kurpas <marcin.kurpas at us.edu.pl>
wrote:

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



-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20160129/0710624b/attachment.html>