[Pw_forum] accuracy of the energies printed to file

[Marcin Kurpas]

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
>
>
>
>
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-- 
dr Marcin Kurpas
Zaklad Fizyki Teoretycznej,
Instytut Fizyki, Uniwersytet Slaski
ul Bankowa 14, 40-007 Katowice
tel. 32 359 21 07
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