Thanks for Professors Eyvaz and Paulo's suggestions and for their time.
Regards Date: Mon, 19 Jul 2010 12:15:10 -0700 From: [email protected] To: pw_forum at pwscf.org Subject: Re: [Pw_forum] c_bands: eigenvalues not converged ina bilayer graphene calculations with an electric field Dear Elie, Have you read a discussion tree about this message in the forum, or even simpler - User Guide? > ecutwfc = 60.D0 > C 12.00000 C.pz-rrkjus.UPF You vast time with such kind unusually high cutoff energy with US-type pseudopotential for which is ecutwfc typically is about 25-30Ry. Besides, you should add "ecutrho", 8-10 times of ecutwfc. For more information please see User Guide in your QE distribution directory. >smearing='XYZ' Is it really used in your calculations? Bests, Eyvaz. ------------------------------------------------------------------- Prof. Eyvaz Isaev, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com / &system ibrav= 4, celldm(1) =4.608737, celldm(3)=5.330410, nat=4, ntyp= 1, ecutwfc = 60.D0, nosym=.true.,occupations='smearing', smearing='XYZ', degauss=0.01 / &electrons conv_thr=1.D-8, mixing_beta=0.1D0, mixing_mode='local-TF' efield_cart(1) = 0.0, efield_cart(2) = 0.0, efield_cart(3) = 0.00275021, / ATOMIC_SPECIES C 12.00000 C.pz-rrkjus.UPF ATOMIC_POSITIONS crystal C 0.000000 0.000000 0.000000 C 0.000000 0.000000 0.257692 C 0.333333 -0.33333 0.000000 C -0.333333 0.33333 0.257692 K_POINTS automatic 20 20 1 0 0 0 Many thanks again.. Get a new e-mail account with Hotmail - Free. Sign-up now. _________________________________________________________________ http://clk.atdmt.com/UKM/go/197222280/direct/01/ We want to hear all your funny, exciting and crazy Hotmail stories. Tell us now -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100719/9b2ce78b/attachment.htm
