[Pw_forum] Incorrect magnetic moment from PWSCF
Ari P Seitsonen
Ari.P.Seitsonen at iki.fi
Fri Apr 4 12:08:46 CEST 2014
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 für Chemie der Universität Zürich, CH-8057 Zürich
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 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,
>>
>> apsi
>>
>> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
>> 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:
>>>
>>> &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
>>
>>
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