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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120806/a31926f6/attachment.htm