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From: Wien on behalf of Laurence
Marks
Sent: Friday, November 4, 2022 5:10 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] error in runfsm_lapw: vresp: Undefined variable.
Please note: a magnetic moment of 50.4 may
ter
> Blaha
> *Sent:* Thursday, November 3, 2022 4:47 PM
> *To:* wien@zeus.theochem.tuwien.ac.at
> *Subject:* Re: [Wien] error in runfsm_lapw: vresp: Undefined variable.
>
> Thanks for the report.
>
> This is a bug in runfsm_lapw for complex calculations (no inversion).
&g
: Thursday, November 3, 2022 4:47 PM
To: wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] error in runfsm_lapw: vresp: Undefined variable.
Thanks for the report.
This is a bug in runfsm_lapw for complex calculations (no inversion).
The setting of tau and vresp is done only in case of inversion symmetry
Thanks for the report.
This is a bug in runfsm_lapw for complex calculations (no inversion).
The setting of tau and vresp is done only in case of inversion symmetry.
The attached file should fix it. Copy it into $WIENROOT.
Regards
Peter Blaha
Am 03.11.2022 um 08:12 schrieb Dr. KISHOR KUMAR
Hello,
Without knowing more about your system, it is difficult to help you.
At first sight, it seems you have set a very (very!) high magnetic moment
(50.4). Is it correct?
What is the ‘vresp’ variable? Should not it be the case.vresp file?
Best,
Pascal
> Le 3 nov. 2022 à 08:12, Dr. KISHOR
Dear Wien2k developers,
I have encountered an error during fixed spin moment calculation in WIEN2k
(version 21) as mentioned below:
[2]Done ( cd $PWD; $t $exe ${def}_$loop.def; rm -f
.lock_$lockfile[$p] ) >> .time1_$loop
LAPW0 END
LAPW0 END
LAPW1 END
[2]Done
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