[Wien] Adding U value to s orbital

[shamik chakrabarti]

Dear  Tran,

                 Somehow the orb -up/dn is not working for l=0 (s orbital).
After running x orb -up I am getting the following error;
t line 322 of file init.f (unit = 9, file = 'Sn_U_S_V.dmatdn')
Fortran runtime error: End of file

Error termination. Backtrace:
#0  0x148fb536396a
#1  0x148fb53644c5
#2  0x148fb5364cad
#3  0x148fb556935b
#4  0x148fb55621c6
#5  0x148fb5563a69
#6  0x56134d3c8641
#7  0x56134d3c182f
#8  0x56134d3c12ae
#9  0x148fb4fd909a
#10  0x56134d3c12d9
#11  0xffffffffffffffff
0.0u 0.0s 0:00.01 0.0% 0+0k 0+32io 0pf+0w
error: command   /usr/local/Wien2k/orb uporb.def   failed

Looking forward to listen from you.

with regards.

On Thu, 4 Jun 2020 at 21:56, Tran, Fabien <fabien.tran at tuwien.ac.at> wrote:

> Slides 29-30:
>
> http://www.wien2k.at/events/ws2019/Tran_xc.pdf
>
>
> ------------------------------
> *From:* Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of
> shamik chakrabarti <shamik15041981 at gmail.com>
> *Sent:* Thursday, June 4, 2020 6:17 PM
> *To:* A Mailing list for WIEN2k users
> *Subject:* [Wien] Adding U value to s orbital
>
> 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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-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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