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 <[email protected]> Subject: Re: [Pw_forum] accuracy of the energies printed to file To: [email protected] Message-ID: <[email protected]> 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
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