[Wien] Adding U value to s orbital

[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 <shamik15041981 at 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 <pblaha at 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
>> >
>> > _______________________________________________
>> > Wien mailing list
>> > Wien at zeus.theochem.tuwien.ac.at
>> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> > SEARCH the MAILING-LIST at:
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>> >
>>
>> --
>> --------------------------------------------------------------------------
>> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
>> Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
>> Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
>> WWW:
>>
>> http://www.imc.tuwien.ac.at/tc_blaha-------------------------------------------------------------------------
>>
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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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