[Wien] running with Hubbard U

[Laurence Marks]

The atoms used have to be ordered from small to large. So 1,2,3,4 is OK, as
is 1,3,6,7. 1,3,7,6 won't work, as you have found out.

It has to do with how the relevant code is written in lapw1, lapw2 and orb
(I don't think it matters for the mixer).

--
Professor Laurence Marks (Laurie)
Department of Materials Science and Engineering, Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what nobody
else has thought" Albert Szent-Györgyi

On Sun, Jul 16, 2023, 19:38 delamora <delamora at unam.mx> wrote:

> Prof Blaha,
> Thank again for your reply.
> I found what was wrong;
> In GdSrNiO4.struct the atoms are ordered;
> Gd, Gd, Ni, Ni, O,...
>
> and in
> init_orb -orb
> I put Gd first and Ni second, and I had no problem,
> -------------
>  1 4 0        nmod, natorb, ipt
> PRATT   1.0
> 1  1 3      index of atom, number of l, l
> 2  1 3      index of atom, number of l, l
> 3  1 2
> 4  1 2
>   1               nsic 0..AMF, 1..SIC, 2..HFM
>  0.338   0      U J (Ry)
>  0.338   0      U J (Ry)
>  0.257   0      U J (Ry)
>  0.257   0      U J (Ry)
> -------------
> here the atoms are in order 1 Gd 2 Gd 3 Ni 4 Ni
>
> but if I put Ni first and Gd second I got the problem I reported
> -------------
>  1 4 0        nmod, natorb, ipt
> PRATT   1.0
> 3  1 2      index of atom, number of l, l
> 4  1 2      index of atom, number of l, l
> 1  1 3      index of atom, number of l, l
> 2  1 3      index of atom, number of l, l
>   1               nsic 0..AMF, 1..SIC, 2..HFM
>  0.257   0      U J (Ry)
>  0.257   0      U J (Ry)
>  0.337   0      U J (Ry)
>  0.337   0      U J (Ry)
> -------------
> here the atoms are not in order 3 Ni 4 Ni 1 Gd 2 Gd
> and in this case it stops when it comes to run "orb" after "lapw0"
>
> I am surprised that the atoms have to be placed in order in "init_orb -orb"
> What would happen if the order of the atoms is
> 1 Gd 2 Ni 3 Ni 4 Gd
> Would it work?
> I have not tried.
>
> Yours
> Pablo de la Mora
>
> ------------------------------
> Well, I'm afraid you made some error which we do not know since you never
> send us all your commands.
>
>
> Eventually, edit $WIENROOT/runsp  and put -xf in the first line. This
> gives you a lot of output, but one can trace what happens towards the end
> and where it happens. (Eventually you also need to do this with
> $WIENROOT/x).
>
>
> Am 12.07.2023 um 19:50 schrieb delamora:
>
> Prof Blaha,
> Thank for your reply;
>  ----------
>
> Did you check case.inorb and indmc ?
>
> ***yes, they seem fine
>
>
> Check case.dmatup and dn.
>
> ***I do not know what to check, but they seem right
>
>
> Can you use the grep command on the commandline ?
>
> ***yes
>
>
> Am 12.07.2023 um 04:30 schrieb delamora:
>
> I am running a complicated structure Gd_1.25 Sr_0.75 NiO_4
> So I have the
> struct file
> then I initiate the calculation
> then I run
> init_orb -orb
> So with this it should run correctly
> so I put
> nohup runsp -orb -p &
> it stops at the second iteration, after lapw0;
> -----
>  LAPW0 END
> grep: No existe correspondencia.
> ----- => grep: there is no correspondence
> just when it starts orb;
> ----
> mar 11 jul 2023 20:05:42 CST> (x) lapw0 -p
> mar 11 jul 2023 20:06:00 CST> (x) orb -up -p
> ----
>
> I am running the 23.2 version
> the system has no inversion
>
> Pablo
>
>
> _______________________________________________
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> --
> -----------------------------------------------------------------------
> Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-158801165300
> Email: peter.blaha at tuwien.ac.at
> WWW:   http://www.imc.tuwien.ac.at      WIEN2k: http://www.wien2k.at
> -------------------------------------------------------------------------
>
>
> _______________________________________________
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> --
> -----------------------------------------------------------------------
> Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-158801165300
> Email: peter.blaha at tuwien.ac.at
> WWW:   http://www.imc.tuwien.ac.at      WIEN2k: http://www.wien2k.at
> -------------------------------------------------------------------------
>
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