yes, i do i did scf calculation. i obtained the relaxation position of the atoms in 2 conditions (first case before migration and the last case after the vacancy reached to its position). i also obtained the formation energy of the vacancy.
Best regards S.M.Zamzamian e-mail: [email protected] Iran, Tehran Sharif University of Technology On Tue, Sep 17, 2019 at 3:04 PM Nicola Marzari <[email protected]> wrote: > > > Try first to do a scf calculation of a vacancy. Are you able to do that? > A relaxation? A vacancy formation energy? > > nicola > > > > > On 17/09/2019 09:12, mehrdad zamzamian wrote: > > Hi all dear QE users > > I want to calculate the vacancy migration in alpha-Fe. I defined 2by2by2 > > supercell and used NEB but i could not achieve any convergence or a > > proper result. searching in archives did not help. at the end of this > > message is my input and a part of the output. I tested various changes > > like k-point, ds, num_of_images, PP ... but nothing happened. my first > > image gave the result of ~300eV!!!! then i gave some error (although the > > calculation was being run) the second image was ~180 then the third > > image i gave ~300. i also saw the atoms in xcrysden, they collapsed > > during the calculation!!!Is there any idea about this problem? i > appreciate. > > ------------------------------------------------------ > > BEGIN > > BEGIN_PATH_INPUT > > &PATH > > restart_mode = 'from_scratch' > > string_method = 'neb', > > nstep_path = 50, > > ds = 1.D0, > > opt_scheme = "broyden", > > num_of_images = 12, > > CI_scheme = "no-CI", > > path_thr = 0.1, > > / > > END_PATH_INPUT > > BEGIN_ENGINE_INPUT > > &CONTROL > > prefix = "" > > pseudo_dir = "", > > / > > &SYSTEM > > a = 5.69623e+00 > > degauss = 1.00000e-02 > > ecutrho = 2.25000e+02 > > ecutwfc = 2.50000e+01 > > ibrav = 1 > > nat = 15 > > nspin = 2 > > ntyp = 1 > > occupations = "smearing" > > smearing = "gaussian" > > starting_magnetization(1) = 2.00000e-01 > > / > > &ELECTRONS > > mixing_beta = 0.01 > > conv_thr = 1.0d-8 > > electron_maxstep=200 > > / > > &IONS > > / > > ATOMIC_SPECIES > > Fe 55.84500 Fe.pbe-nd-rrkjus.UPF > > BEGIN_POSITIONS > > FIRST_IMAGE > > ATOMIC_POSITIONS (angstrom) > > Fe 0.000000 0.000000 0.000000 > > Fe 1.424058 1.424058 1.424058 > > Fe 0.000000 0.000000 2.848116 > > Fe 1.424058 1.424058 4.272174 > > Fe 0.000000 2.848116 0.000000 > > Fe 1.424058 4.272174 1.424058 > > Fe 0.000000 2.848116 2.848116 > > Fe 1.424058 4.272174 4.272174 > > Fe 2.848116 0.000000 0.000000 > > Fe 4.272174 1.424058 1.424058 > > Fe 2.848116 0.000000 2.848116 > > Fe 4.272174 1.424058 4.272174 > > Fe 2.848116 2.848116 0.000000 > > Fe 4.272174 4.272174 1.424058 > > Fe 2.848116 2.848116 2.848116 > > LAST_IMAGE > > ATOMIC_POSITIONS (angstrom) > > Fe 0.000000 0.000000 0.000000 > > Fe 1.424058 1.424058 1.424058 > > Fe 0.000000 0.000000 2.848116 > > Fe 1.424058 1.424058 4.272174 > > Fe 0.000000 2.848116 0.000000 > > Fe 1.424058 4.272174 1.424058 > > Fe 0.000000 2.848116 2.848116 > > Fe 1.424058 4.272174 4.272174 > > Fe 2.848116 0.000000 0.000000 > > Fe 4.272174 1.424058 1.424058 > > Fe 2.848116 0.000000 2.848116 > > Fe 4.272174 1.424058 4.272174 > > Fe 2.848116 2.848116 0.000000 > > Fe 4.272174 4.272174 1.424058 > > Fe 4.272174 4.272174 4.272174 > > END_POSITIONS > > K_POINTS (automatic) > > 5 5 5 0 0 0 > > END_ENGINE_INPUT > > END > > --------------------------------------- > > Best regards > > S.M.Zamzamian > > e-mail: [email protected] <mailto:[email protected]> > > Iran, Tehran > > Sharif University of Technology > > > > _______________________________________________ > > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso > ) > > users mailing list [email protected] > > https://lists.quantum-espresso.org/mailman/listinfo/users > > > > > -- > ---------------------------------------------------------------------- > Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL > Director, National Centre for Competence in Research NCCR MARVEL, EPFL > http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project >
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