[Pw_forum] accuracy of the energies printed to file

[Małgorzata Wawrzyniak-Adamczewska]

Hello Stefano, 

the problem is that i would like to study the band structure etc. around
the K point in graphene and graphene with adatoms with SO. With the
accuracy of order 10^-4 I think I will not be able to see some important
details. 

Best wishes, 

Malgorzata Wawrzyniak-Adamczewska 

Adam Mickiewicz University, Poznan, Poland 

 Message: 2 Date: Fri, 29 Jan 2016 14:13:33 +0100 From: stefano de
gironcoli <degironc at sissa.it> Subject: Re: [Pw_forum] accuracy of the
energies printed to file To: pw_forum at pwscf.org Message-ID:
<56AB657D.9000704 at sissa.it> Content-Type: text/plain; charset="utf-8" do
you really need to print the eigenvalues with 10^-7 eV accuracy ?
stefano On 29/01/2016 14:08, Ma?gorzata Wawrzyniak-Adamczewska wrote: 

>> 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

 
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20160130/02c3907c/attachment.html>