[Wien] running with Hubbard U

[delamora]

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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--
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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<mailto: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<mailto:peter.blaha at tuwien.ac.at>
WWW:   http://www.imc.tuwien.ac.at      WIEN2k: http://www.wien2k.at
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