Try it. I doubt that you will get the desired result.
Am 04.06.2020 um 20:12 schrieb shamik chakrabarti:
Dear Prof. Blaha,
I am,trying to reproduce the results of the
following paper;
https://aip.scitation.org/doi/abs/10.1063/1.4948434
However, the problem is solved by following your advice on a similar
kind of problem as asked by me in the mailing list. I have copied
case.dmatup to case.dmatdn and run runsp_lapw.....& it is converging now.
with regards,
On Thu, 4 Jun 2020 at 23:14, shamik chakrabarti
<shamik15041...@gmail.com <mailto:shamik15041...@gmail.com>> wrote:
Dear Prof. Blaha,
I am trying to reproduce the results from
the attached paper.
with regards,
On Thu, 4 Jun 2020 at 22:58, Peter Blaha
<pbl...@theochem.tuwien.ac.at <mailto:pbl...@theochem.tuwien.ac.at>>
wrote:
It is completely unphysically to do LDA+U for a Sn-s orbital.
Wien2k does not support this.
Am 04.06.2020 um 18:17 schrieb shamik chakrabarti:
> Dear Wien2k users,
>
> I am trying to add a U =
1.75 eV =
> 0.1287 Ry to the s orbital of Sn atom. I have
modified case.inorb as below;
>
>
> 1 1 0 nmod, natorb, ipr
> PRATT 1.0 BROYD/PRATT, mixing
> 1 1 0 iatom nlorb, lorb
> 1 nsic 0..AFM, 1..SIC, 2..HFM
>
> 0.1287 0.00 U J (Ry) Note: we recommend to use
U_eff = U-J
> and J=0
>
> *Is the modification is correct?*
>
> However, *I am not getting orb -up/dn during SCF cycle*.The
iterations
> are moving as below;
>
> cycle 2 (Thu Jun 4 20:51:18 IST 2020) (39/98 to go)
>
> > lapw0 (20:51:18) 8.5u 0.1s 0:06.65 131.2% 0+0k 0+608io
0pf+0w
> > lapw1 -up -orb (20:51:25) 50.8u 23.7s 0:27.58
270.6% 0+0k
> 0+31760io 0pf+0w
> > lapw1 -dn -orb (20:51:53) 46.3u 20.6s 0:25.11
266.8% 0+0k
> 0+29896io 0pf+0w
> > lapw2 -up -orb (20:52:18) 10.4u 6.1s 0:12.68
130.9% 0+0k
> 0+1616io 0pf+0w
> > lapw2 -dn -orb (20:52:31) 9.7u 5.3s 0:11.26 134.5%
0+0k
> 0+1528io 0pf+0w
> > lcore -up (20:52:42) 0.0u 0.0s 0:00.02 50.0% 0+0k
0+240io 0pf+0w
> > lcore -dn (20:52:43) 0.0u 0.0s 0:00.02 50.0% 0+0k
0+240io 0pf+0w
> > mixer -orb (20:52:43) 0.0u 0.0s 0:00.12 108.3% 0+0k
0+1408io 0pf+0w
> :ENERGY convergence: 0 0.0001 0
> :CHARGE convergence: 0 0.0000 0
>
> Looking forward to listen from you.
>
> with regards,
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
>
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>
--
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at
<mailto:bl...@theochem.tuwien.ac.at> WIEN2k: http://www.wien2k.at
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--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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--
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
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