Thanks so much Jia But Sir the atomic positions in the input is for 3 atoms, should l leave the atomic position and change the number of atom or my atomic position is wrong?? thanks Musari A. A UNAAB Nigeria
On Mon, Aug 6, 2012 at 3:34 PM, jia chen <jiachen at princeton.edu> wrote: > Dear Abolore Musari, > > I guess the number of atoms should be 14, instead of 3. > > Regards > Jia > > On Mon, Aug 6, 2012 at 10:24 AM, Abolore Musari <abmus007 at gmail.com>wrote: > >> Dear QE users >> Sir, I am try to find the lattice constant of magnetite (Fe3O4) which is >> a spinel ferrimagnetic material. The expt lattice constant was 15.87 and I >> have been trying to find the equilibrium lattice constant (celldm(1)) >> between 15.80 - 16.00 and all i get is a straight line graph instead of the >> usual exponential curve graph. I have tried all l could most esp with >> starting_magnetization but the results are the same. My input is pasted >> below pls help me to get the appropriate graph. >> The kind of the graph I got is attached. >> Thanks >> >> &control >> calculation = 'scf', >> restart_mode ='from_scratch', >> prefix = 'Fe3O4', >> pseudo_dir = '/home/abolore/Programs/Pseudos/', >> outdir = './tmp/' >> / >> &system >> ibrav = 2, >> celldm(1)= $15.80-16.00, >> nat = 3, >> ntyp = 3, >> ecutwfc = 40, >> ecutrho = 400, >> starting_magnetization(1) = 0.7, >> starting_magnetization(2) = -0.5, >> starting_magnetization(3) = 0.0, >> nspin = 2, >> occupations='smearing', >> smearing='gaussian', >> degauss = 0.05, >> / >> &electrons >> diagonalization = 'david', >> mixing_mode = 'plain', >> mixing_beta = 0.7 >> / >> ATOMIC_SPECIES >> Fe1 55.845 Fe.pz-nd-rrkjus.UPF >> Fe2 55.845 Fe.pz-nd-rrkjus.UPF >> O 16.000 O.pz-rrkjus.UPF >> >> ATOMIC_POSITIONS >> Fe1 0.125 0.125 0.125 >> Fe2 0.500 0.500 0.500 >> O 0.2548 0.2548 0.2548 >> >> K_POINTS (automatic) >> 8 8 8 1 1 1 >> >> >> >> >> >> >> >> >> >> >> >> >> >> >> >> >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum >> >> > > > -- > Jia Chen > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120806/8608ce1f/attachment.htm