Dear Julia, Welcome to the QE community!
In order to understand that? you are doing something in the right way first you should do simple tests. Download examples files and explore them. If you feel? that you understand what you got then you can try more? advanced jobs. Nevertheless, you can contact me directly, but no guarantee that I will reply immediately. 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 ________________________________ From: ??? ???????? <[email protected]> To: pw_forum at pwscf.org Sent: Wednesday, July 27, 2011 3:46 PM Subject: [Pw_forum] Question about geometry relaxation Dear QE users, I'm a new user of QE. Now I try to provide the geometry relaxation of carbon diamond-like structure, but I'm not sure that I'm doing it right. It would be kind of you, if you advise me what type of optimizer or some parameters which I don't use here should I use to achieve the best results? Below I will give an example of my input file. &control ? ? calculation = 'vc-relax' ? ? restart_mode='from_scratch', ? ? prefix='carbon', ? ? tstress = .true. ? ? tprnfor = .true. ? ? pseudo_dir = './', ? ? outdir='./' wf_collect=.true., etot_conv_thr = 1.0D-6, forc_conv_thr = 1.0D-4, nstep = 500, / &system ? ? ? ? ? ? ? ? ? ? nosym = .false., ? ? ? ? ? ? ? ? ? ? ibrav = 1, ? ? ? ? ? ? ? ? ? ? celldm(1) = 8.0907, ? ? ? ? ? ? ? ? ? ? nat = 16, ? ? ? ? ? ? ? ? ? ? ntyp = 1, ? ? ? ? ? ? ? ? ? ? occupations = 'smearing', ? ? ? ? ? ? ecutwfc = 60, ? ? ? ? ? ? degauss = 0.05, / &ELECTRONS ? ? ? ? ? ? ? diagonalization = 'cg' , ? ? ? ? ? ? ? electron_maxstep = 150, / &IONS ? ion_dynamics='bfgs', ? pot_extrapolation = "first_order", / &CELL ? cell_dynamics = 'bfgs' , ? cell_factor = 1.6, ? press = 0 , ? !cell_dofree = 'xyz', press_conv_thr = 0.5D-1, / ATOMIC_SPECIES C? ? 12? ? C.pbe-van_ak.UPF ATOMIC_POSITIONS crystal ... K_POINTS automatic 8 8 8? 0 0 0 Thank you in advice. Sincerely yours Julia Filicheva /First year of master degree study Moscow Institute of Physics and Technology/ _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110728/7eed77a9/attachment.htm
