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@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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