Dear You have to optimize Kpoints and ecuts After you can find the correct lattice constants
Regards Mojtaba Mirseraji Arak univ. Iran On 11/9/16, sayan chaudhuri <[email protected]> wrote: > Dear All, > > I am trying to optimize the lattice parameter of Fe2TiSb by running the > following code self consistently. But somehow it is giving a lattice > parameter of 6.82 Angstrom, which is nowhere near to the lattice parameter > I am getting experimentally ( 6.017 Angstrom). > My input file is the following, > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > * &CONTROL calculation = 'scf' , > restart_mode = 'from_scratch' , wf_collect = .true. > , pseudo_dir = './', > outdir='./' prefix = 'fta' , > verbosity = 'low' , tstress = .false. > , tprnfor = .false. , / &SYSTEM > ibrav = 2, celldm(1) =12.92, nat > = 4, ntyp = 3, ecutwfc = 60.0 > , ecutrho = 250.0 , nbnd = > 30, occupations = 'smearing' , degauss > = 0.002 , smearing = 'marzari-vanderbilt' > , nspin = 2 , starting_magnetization(1) = 0.5, > starting_magnetization(2) = 0.6, starting_magnetization(3) = > 0.5, / &ELECTRONS electron_maxstep = 200, > conv_thr = 1e-8 , mixing_mode = 'plain' , > mixing_beta = 0.3 , diagonalization = 'david' > , /ATOMIC_SPECIES Fe 55.84500 Fe.pbe-mt_fhi.UPF Ti 47.86700 > Ti.pbe-mt_fhi.UPF Sb 121.76000 Sb.pbe-mt_fhi.UPF ATOMIC_POSITIONS > Fe 0.250000000 0.250000000 0.250000000 Fe > 0.750000000 0.750000000 0.750000000 Sb 0.000000000 > 0.000000000 0.000000000 Ti 0.500000000 0.500000000 > 0.500000000 K_POINTS {automatic} 2 2 2 0 0 0 * > > Where I am changing the celldm(1) in each run. > > Please tell me what am I doing wrong in the calculation. > > Thanking you in advance, > > Sayan Chaudhuri > IIT Indore > _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
