Hello Colleagues,
thank You for help. I will introduce the suggested modifications into code. I will let You know if it works. Best wishes, Malgorzata Wawrzyniak-Adamczewska Faculty of Physics, ZSECS Adam Mickiewicz University, Poznan, Poland -------------------------------------------------------------------------------------------------------------- Message: 3 Date: Fri, 29 Jan 2016 14:34:58 +0100 From: Marcin Kurpas <[email protected]> Subject: Re: [Pw_forum] accuracy of the energies printed to file To: PWSCF Forum <[email protected]> Message-ID: <CALD0eCDQxz2zw7SJ35=uw4oyztxjdkkxqwx4jrqaiuuurmt...@mail.gmail.com> Content-Type: text/plain; charset="utf-8" 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 Ma?gorzata 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 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum -- dr Marcin Kurpas Zaklad Fizyki Teoretycznej, Instytut Fizyki, Uniwersytet Slaski ul Bankowa 14, 40-007 Katowice tel. 32 359 21 07 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20160129/28cd9d1b/attachment-0001.html ------------------------------ Message: 4 Date: Fri, 29 Jan 2016 15:58:20 +0100 From: Paolo Giannozzi <[email protected]> Subject: Re: [Pw_forum] accuracy of the energies printed to file To: PWSCF Forum <[email protected]> Message-ID: <CAPMgbCtSwWQ=FehS=6zstbifajw-wk+mfiovbfueabijxws...@mail.gmail.com> Content-Type: text/plain; charset="utf-8" For the self-consistent code, the output format is in PW/src/print_ks_energies.f90 and can be easily modified. Getting Kohn-Sham energies converged with 7 decimals will require a very strict convergence threshold, though. Paolo _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
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