Hi, FAQ-answer would be:
http://qe-forge.org/gf/project/pslibrary/ If those do not help, please write again, with a complete input and the external reference. Greetings, 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 Fri, 4 Apr 2014, anyy zsj wrote: > 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 >
