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 On Fri, Jan 29, 2016 at 2:34 PM, Marcin Kurpas <[email protected]> wrote: > 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 >> >> >> >> >> _______________________________________________ >> 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 > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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