I don't remember what the code prints during a vc-relax calculation, but I know for sure that the output of ATOMIC_POSITIONS and CELL_PARAMETERS is in a format that can be used as input.
On Fri, Jun 23, 2017 at 8:30 AM, Isaiah Moses <[email protected]> wrote: > 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 > > _______________________________________________ > 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
