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<p>Hello Colleagues,</p>
<p>thank You for help. I will introduce the suggested modifications into code.</p>
<p>I will let You know if it works.</p>
<p> </p>
<p>Best wishes,</p>
<p>Malgorzata Wawrzyniak-Adamczewska</p>
<p>Faculty of Physics, ZSECS</p>
<p>Adam Mickiewicz University, Poznan, Poland</p>
<p>--------------------------------------------------------------------------------------------------------------</p>
<p><br />Message: 3<br />Date: Fri, 29 Jan 2016 14:34:58 +0100<br />From: Marcin Kurpas <marcin.kurpas@us.edu.pl><br />Subject: Re: [Pw_forum] accuracy of the energies printed to file<br />To: PWSCF Forum <pw_forum@pwscf.org><br />Message-ID:<br /> <CALD0eCDQxz2zw7SJ35=UW4OYZtXJdKKXqWX4JrQAiUUUrMtjkA@mail.gmail.com><br />Content-Type: text/plain; charset="utf-8"<br /><br />Hi Malgorzata,<br /><br />you have to change the precision of writing into a file in the file<br />PP/src/bands.f90 and recompile.<br />If I am correct the corresponding lines are 463-471 (for QE .5.1.2) but it<br />may differ depending on the build.<br />A fragment of code below.<br /><br /> 463: WRITE (iunpun, '(10x,3f16.10)') xk(1,ik),xk(2,ik),xk(3,ik)<br /> WRITE (iunpun, '(10f16.10)') (et (il(ibnd,ik), ik) &<br /><br />Best regards,<br />Marcin Kurpas<br /><br />2016-01-29 14:08 GMT+01:00 Ma?gorzata Wawrzyniak-Adamczewska <<br />mwaw@amu.edu.pl>:<br /><br />Dear QE users and developers,<br /><br />I was wondering if there is a possibility to increase<br /><br />the accuracy of the energies printed in the e.g. scf.out file or bands.out<br />file?<br /><br />I find the accuracy of D^-4:<br /><br /><br />-------------------------------------------------------------------------------------------------------<br /><br /> k = 0.0000 0.0000 0.0000 ( 2289 PWs) bands (ev):<br /><br /> -21.2789 -21.2789 -9.3618 -9.3618 -4.7450 -4.7450 -4.7357 -4.7357<br /> 1.2876 1.2876 2.0573 2.0573 2.2604 2.2604 4.3273 4.3273<br /> 4.9921 4.9921 6.6656 6.6656 6.6734 6.6734 8.2476 8.2476<br /> 9.4082 9.4082 9.8358 9.8358 10.9914 10.9914 13.5952 13.5952<br /><br /><br />-----------------------------------------------------------------------------------------------------<br /><br />and would like to increase it to D^-7.<br /><br />Thank you in advance,<br /><br />Malgorzata Wawrzyniak<br /><br /><br /><br /><br />_______________________________________________<br />Pw_forum mailing list<br />Pw_forum@pwscf.org<br />http://pwscf.org/mailman/listinfo/pw_forum<br /><br /><br /><br /><br />-- <br />dr Marcin Kurpas<br />Zaklad Fizyki Teoretycznej,<br />Instytut Fizyki, Uniwersytet Slaski<br />ul Bankowa 14, 40-007 Katowice<br />tel. 32 359 21 07<br />-------------- next part --------------<br />An HTML attachment was scrubbed...<br />URL: <br />http://pwscf.org/pipermail/pw_forum/attachments/20160129/28cd9d1b/attachment-0001.html <br /><br />------------------------------<br /><br />Message: 4<br />Date: Fri, 29 Jan 2016 15:58:20 +0100<br />From: Paolo Giannozzi <p.giannozzi@gmail.com><br />Subject: Re: [Pw_forum] accuracy of the energies printed to file<br />To: PWSCF Forum <pw_forum@pwscf.org><br />Message-ID:<br /> <CAPMgbCtSwWQ=FehS=6zStBiFajW-wk+MFiovbFueAbijXwSEQA@mail.gmail.com><br />Content-Type: text/plain; charset="utf-8"<br /><br />For the self-consistent code, the output format is in<br />PW/src/print_ks_energies.f90 and can be easily modified. Getting Kohn-Sham<br />energies converged with 7 decimals will require a very strict convergence<br />threshold, though.<br /><br />Paolo<br /><br /><br /><br />_______________________________________________<br />Pw_forum mailing list<br />Pw_forum@pwscf.org<br />http://pwscf.org/mailman/listinfo/pw_forum<br /><br /></p>
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