[Wien] (no subject)

[Gavin Abo]

First, the WIEN2k updates page says the 17.1 contains some bug fixes to 
repair some severe issues found in previous versions like 16.1 [ 
http://susi.theochem.tuwien.ac.at/reg_user/updates/ ].  So you may want 
to consider using 17.1 and also apply the fixes to it found in the 
mailing list archive [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17267.html 
].

Finally, the NN Error should be due to a nearest neighbor distance 
problem as Sandeep mentioned with the Gd2Cu2In_vol_ -10.0.struct file.  
The atomic positions or lattice parameters (constants and/or angles) 
could be wrong, the RMT of atoms might need reduced (using the setrmt 
program), or the -10% change might be too much distortion for the 
structure such that you may need to use a smaller percent change (during 
"x optimize").

What % reduction did you use for setrmt during init_lapw (terminal) [or 
using "set automatically RMT and continue editing" during StructGen 
(w2web)]:

username at computername:~/wiendata/case$ init_lapw
  next is setrmt
Automatic determination of RMTs. Please specify the desired RMT reduction
compared to almost touching spheres.
Typically, for a single calculation just hit enter, for force minimization
use 1-5; for volume effects you may need even larger reductions.

Enter reduction in %


On 5/11/2018 9:46 PM, Arvind Kumar wrote:
> Dear Prof. Blaha and Wien2k users,
>                    I am trying to run volume optimization calculation 
> on Gd2Cu2In and other related compounds but it shows error during run scf
>
> *ERROR status in Gd2Cu2In_vol_ -10.0*
> *> stop error
> *
> *
> *
> *NN Error*
> *LAPW0 END*
> *hup: Command not found*
>
>
> I am running these calculation by Wien2k 16.1 version compiled in HP 
> laptop having 8GB RAM and 1 TB harddisk with mkl library with ifort+ 
> icc compiler.
>
>
> thanks & regards,
>
> Dr. Arvind Kumar
>
>
> -- 
> Dr. Arvind Kumar
> Assistant Professor
> Department of Physics
> Atma Ram Sanatan Dharma College
> (University of Delhi)
> Dhaula Kuan, New Delhi-110021
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