[Wien] running with Hubbard U

[Peter Blaha]

Did you check case.inorb and indmc ?

Check case.dmatup and dn.


Can you use the grep command on the commandline ?



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
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Email:peter.blaha at tuwien.ac.at           
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