Hi Paolo, But how does one set CELL_PARAMETERS (angstrom)? Because I observe that the output I obtain from vc-relax is automatically set to CELL_PARAMETERS (alat= 8.11400000). Does that has to do with the unit of celldm?
I must be missing something on theses units' usage. I appreciate your usual prompt response, Isaiah On Fri, Jun 23, 2017 at 7:16 AM, Paolo Giannozzi <[email protected]> wrote: > And, by the way, it is a bad habit to set the lattice parameter to the > conversion factor between a.u. and A. One should use instead > CELL_PARAMETERS (angstrom) > to specify lattice vectors in A > > Paolo > > On Fri, Jun 23, 2017 at 4:55 AM, Stefano de Gironcoli <[email protected]> > wrote: > > The lattice parameter does not change, it is not updated along vc-relax, > the > > lattice vectors do. > > Using bfgs you don't need to define dt > > > > stefano > > (sent from my phone) > > > > On 23 Jun 2017, at 01:55, Brendan Smith <[email protected]> wrote: > > > > Hello all, > > > > I am doing a the following vc-relax calculation and the unit cell > paramters > > are not changing. I have looked at other posts which descirbes similar > > problems, but it does not remedy my problem. Below is my input. > > Best, > > Brendan > > > > > > &CONTROL > > calculation = 'vc-relax', > > dt = 20.67055, > > nstep = 1000, > > pseudo_dir = './' > > outdir = './', > > prefix = 'x', > > disk_io = 'low', > > / > > > > &SYSTEM > > ibrav = 0, > > celldm(1) = 1.89, > > nat = 16, > > ntyp = 3, > > nspin = 1, > > nbnd = 120, > > ecutwfc = 70, > > ecutrho = 560, > > tot_charge = 0.0, > > occupations = 'smearing', > > smearing = 'gaussian', > > degauss = 0.005, > > nosym = .true., > > / > > > > &ELECTRONS > > electron_maxstep = 1000, > > conv_thr = 1.D-5, > > mixing_beta = 0.45, > > / > > > > &IONS > > ion_dynamics = 'bfgs', > > ion_temperature = 'andersen', > > tempw = 300.00 , > > nraise = 1, > > / > > > > &CELL > > cell_dynamics = 'bfgs', > > press_conv_thr = 0.5, > > cell_factor = 2.0, > > cell_dofree = 'all', > > / > > > > ATOMIC_SPECIES > > O 15.9994 O_pbe_v1.2.uspp.F.UPF > > V 50.9415 V_pbe_v1.uspp.F.UPF > > Pb 207.2 Pb.pbe-dn-rrkjus_psl.0.2.2.UPF > > > > K_POINTS automatic > > 3 3 3 0 0 0 > > > > CELL_PARAMETERS (alat) > > 11.5439996719 0.0000000000 0.0000000000 > > 0.0000000000 3.5710000992 0.0000000000 > > 0.0000000000 0.0000000000 4.3829998970 > > > > ATOMIC_POSITIONS (alat) > > V 6.940599 0.892750 0.475994 > > V 4.603400 2.678250 3.907006 > > V 10.375401 0.892750 0.475994 > > V 1.168599 2.678250 3.907006 > > O 4.974309 0.892750 4.370728 > > O 6.569691 2.678250 0.012272 > > O 0.797690 0.892750 4.370728 > > O 10.746309 2.678250 0.012272 > > O 6.978348 0.892750 2.058695 > > O 4.565652 2.678250 2.324305 > > O 10.337652 0.892750 2.058695 > > O 1.206349 2.678250 2.324305 > > O 8.658000 0.892750 0.003506 > > O 2.886000 2.678250 4.379493 > > Pb 8.500000 2.500000 1.500000 > > Pb 3.000000 1.500000 3.000000 > > > > > > > > > > _______________________________________________ > > Pw_forum mailing list > > [email protected] > > http://pwscf.org/mailman/listinfo/pw_forum > > > > > > _______________________________________________ > > Pw_forum mailing list > > [email protected] > > http://pwscf.org/mailman/listinfo/pw_forum > > > > -- > Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- Isaiah Abu Moses Graduate Student, Physics Department, University of Ibadan, Nigeria
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