Thank you for your reply!
The results I used to compare are values given in Bohr mag/cell as output of PWSCF. However, the obtained value is always higher compare to literature. Actually, I can reproduce the results with vasp code. So the only problem seems to be the pseudopotential. The pseudopotential I employed is *.pbe-mt_fhi.UPF. Is there some problem with these potentials? Or is there PAW pseudopotential for PWSCF to use? 2014-04-04 0:29 GMT+08:00 Ari P Seitsonen <Ari.P.Seitsonen at iki.fi>: > > > Dear An, > > Could you please tell some more details: How do you evaluate the magnetic > moment (total moment of the cell, per atom Ti atom, from projected density of > states, from L?wdin analysis, ..., is the system ferromagnetic, > anti-ferromagnetic, ...), a good reference to the earlier literature, and > possibly the full input, with atomic coordinates so that we others could try > to reproduce the problem, if needed. > > Based on this partial input it is somewhat difficult to judge, as we don't > know which pseudo potentials/PAW dataset you are using etc. > > Greetings from Zurich, > > apsi > > -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- > Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/ > Institut f?r Chemie der Universit?t Z?rich, CH-8057 Z?rich > Tel: +41 44 63 54 497 / Mobile: +41 79 71 90 935 > > > > On Thu, 3 Apr 2014, anyy zsj wrote: > >> Hello everyone: >> Recently I calculated the magnetic moment of a system which has a >> hexagonal lattice. However, the results obtained from PWSCF >> calculations are always bigger than that from literatures (about 2 >> times bigger). I tried many parameters such starting_magnetism and >> tot_magnetism but still cannot get the correct results. Please give me >> some advice about this. Thank you! >> Below is my input file with norm-conserved pseudopotentials: >> >> &control >> calculation = 'scf' >> restart_mode='from_scratch' >> prefix='Ti2C' >> pseudo_dir = './' >> outdir = './' >> / >> &system >> ibrav = 4 >> a = 4.20 >> c = 20.2 >> nat = 3 >> ntyp = 2 >> ecutwfc = 50.0 >> occupations = 'smearing' >> smearing = 'm-p' >> degauss = 0.0000001 >> nspin=2, >> starting_magnetization(1)= 0.2 >> / >> &electrons >> electron_maxstep = 5000 >> diagonalization='david' >> mixing_mode = 'plain' >> mixing_beta = 0.7 >> / >> >> >> An >> Postdoc >> Peking University >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum
