Hi, I have never tested wigner seitz cutoff with variable_cell indeed. Maybe you should try a vc_relax with BLYP. And then just, an scf with B3LYP and vcut_ws for having the electronic structure properly.
cheers Layla 2014-05-09 14:31 GMT+02:00 Paolo Giannozzi <paolo.giannozzi at uniud.it>: > I am not sure that the exxdiv_treatment='vcut_ws' machinery > is assumed to work during variable-cell optimization. > > P. > > On Thu, 2014-05-08 at 22:24 -0400, Ankit wrote: > > Hello QE users and developers, > > > > I am trying to relax a polymer which is periodic in one-dim and I am > > using vacuum in the other two directions. I am using input_dft='B3LYP'. > > The code was complaining to check for exxdiv_treatment and I realised > > that 'vcut_ws' is more appropriate for my system as it is anisotropic > > cell. But with exxdiv_treatment='vcut_ws', I am getting another error > > "Error in routine vcut_get; q vector out of the grid ". I am not able to > > find the cause of this error on mailing list. > > > > I am wondering if someone can help me with this error. > > > > My input file looks like: > > > > &control > > title='Germanium' > > calculation='vc-relax' > > restart_mode='from_scratch' > > outdir='/scratch' > > pseudo_dir='./' > > prefix='GEPH_kgrid_116' > > tprnfor=.true. > > tstress=.true. > > !etot_conv_thr=1.0d-9 > > !forc_conv_thr=1.0d-4 > > nstep = 100 > > / > > &system > > ibrav=0 > > celldm(1)=4.8377 > > nat=6 > > ntyp=2 > > ecutwfc=100 > > input_dft='B3LYP' > > exxdiv_treatment='vcut_ws' > > ecutvcut=0.7 > > x_gamma_extrapolation=.false. > > occupations='smearing' > > degauss=0.01 > > / > > &electrons > > conv_thr=1.0d-12 > > !mixing_beta=0.5 > > diagonalization='cg' > > / > > &ions > > !ion_nstepe=20 > > ion_dynamics='damp' > > / > > &cell > > cell_dynamics='damp-pr' > > cell_dofree='z' > > press_conv_thr=0.1d0 > > / > > ATOMIC_SPECIES > > CA 12.0107 C.blyp-mt.UPF > > HA 1.00794 H.blyp-vbc.UPF > > ATOMIC_POSITIONS crystal > > CA 0.584592955 0.580716431 0.000001513 > > HA 0.637696017 0.569848961 0.000000769 > > HA 0.580882017 0.633258175 0.000001691 > > CA 0.553589442 0.554559138 0.499998487 > > HA 0.500486682 0.565428771 0.499999231 > > HA 0.557298406 0.502017244 0.499998309 > > K_POINTS automatic > > 1 1 12 0 0 0 > > > > > > Thanks, > > Ankit Jain > > PhD Candidate, > > IIT Indore > > India > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://pwscf.org/mailman/listinfo/pw_forum > > -- > Paolo Giannozzi, Dept. Chemistry&Physics&Environment, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140509/377f3569/attachment.html
