[Wien] running with Hubbard U

[Peter Blaha]

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  <mailto:peter.blaha at tuwien.ac.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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