[Wien] Regarding the stop error in non-spin polarized spin orbit calculations

[Gavin Abo]

That looks like just the dayfile.  What does the terminal or w2web 
standard output/error look like?  What do the error files contain (cat 
*.error)?

The dayfile does show that you are using a bad WIEN2k version (i.e., 
14.2) for spin-orbit calculations.

That is because to avoid problems with spin-orbit calculations, I'm 
using the latest WIEN2k 17.1 with patches having the following 
spin-orbit fixes and improvements since WIEN2k 14.2:

VERSION_16.1: 1.12.2016
      SRC_lapwso: hsocalc.F (fixes for parallelization: 
non-square_processor_grid+rlo gave wrong results !!) and reduced memory 
usage), character*180; init.F (stop for unsupported LDA+U with 2 
l-values/atom), new weight-file support. [ 
http://susi.theochem.tuwien.ac.at/reg_user/updates/ ]

VERSION_17.1: 30.6.2017
      SRC_lapwso: atpar.F (format fix, check for LOMAX.gt.labc); hmsec.F 
(-Dold_scalapack support); abort_parallel added to modules.F; outwin.f 
(change to new 5-point version) (+W2kinit,W2kutils,...) [ 
http://susi.theochem.tuwien.ac.at/reg_user/updates/ ]
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16487.html 
[ https://github.com/gsabo/WIEN2k-Patches/tree/master/17.1 (hmsec.patch)]
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17257.html

On 5/25/2018 2:59 AM, mandeep hooda wrote:
> Dear Wien2k users,
>                                I am using wien2k version 14.2.  While 
> trying to do spin-orbit calculations, I am facing stop error in the 
> calculations which I am not able to sort out. I followed manual and 
> youtube videos but nothing moved against it. I have attached error 
> file. Please guide me for spin orbit calculations of non- magnetic case.
>
> Thanking you in the advance
> Mandeep Kumar Hooda
>
> >
> stop error
> error: command
> /home/csy/wein2k/WEIN2k/lapwso lapwso.def
> failed
> >
> lapwso -c (12:22:00) 6.7u 0.0s 0:06.82 99.8% 0+0k 280+27384io 1pf+0w
> >
> lapw1
> -c
> (10:20:26) 7256.1u 22.6s 2:01:34.37 99.7% 0+0k
> 0+23704672io 0pf+0w
> >
> lapw0
> (10:20:11) 15.0u 0.0s 0:15.06 99.9% 0+0k 0+8288io 0pf+0w
> cycle 1 (Thu May 24 10:20:11 IST 2018)
> (40/99 to go)
> start (Thu May 24 10:20:11 IST 2018) with lapw0 (40/99 to go)
> using WIEN2k_14.2 (Release 15/10/2014) in /home/csy/wein2k/WEIN2k
> on csy-Lenovo-H30-50 with PID 9166
> Calculating Zr3Te_SO in /home/csy/WIEN2k/Zr3Te_SO