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 <
[email protected]>:
> 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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