[Pw_forum] Incorrect magnetic moment from PWSCF

[anyy zsj]

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
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>
>
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