[Wien] running with Hubbard U

[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>
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