[Pw_forum] Incorrect magnetic moment from PWSCF
zsjanyy at gmail.com
Fri Apr 4 07:41:32 CEST 2014
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
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 Löwdin 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,
> Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
> Institut für Chemie der Universität Zürich, CH-8057 Zürich
> 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:
>> calculation = 'scf'
>> pseudo_dir = './'
>> outdir = './'
>> ibrav = 4
>> a = 4.20
>> c = 20.2
>> nat = 3
>> ntyp = 2
>> ecutwfc = 50.0
>> occupations = 'smearing'
>> smearing = 'm-p'
>> degauss = 0.0000001
>> starting_magnetization(1)= 0.2
>> electron_maxstep = 5000
>> mixing_mode = 'plain'
>> mixing_beta = 0.7
>> Peking University
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>> Pw_forum at pwscf.org
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