[Wien] Segmentation fault in Kgen

[Gavin Abo]

Currently, I'm using the source code package WIEN2k_19.2.tar from the 
Code download [1] area of the WIEN2k website but with the 
WIEN2k_VERSION.patch at [2] that adjusts the WIEN2k_VERSION file from 
having version 19.1 to match the version 19.2 information given on the 
WIEN2k website.  The Segmentation fault error seems to be particular to 
your system (Linux operating system, Fortran compiler, etc.) as I was 
NOT able to reproduce the error as seen below:

username at computername:~/wiendata/NiSbO4_V_14$ lsb_release -a
No LSB modules are available.
Distributor ID:    Ubuntu
Description:    Ubuntu 20.04 LTS
Release:    20.04
Codename:    focal
username at computername:~/wiendata/NiSbO4_V_14$ gfortran -v
...
gcc version 9.3.0 (Ubuntu 9.3.0-10ubuntu2)
username at computername:~/wiendata/NiSbO4_V_14$ cat $WIENROOT/WIEN2k_VERSION
WIEN2k_19.2 (Release 21/4/2020)
username at computername:~/wiendata/NiSbO4_V_14$ ls
NiSbO4_V_14.struct
username at computername:~/wiendata/NiSbO4_V_14$ init_lapw -b
...
   init_lapw finished ok
username at computername:~/wiendata/NiSbO4_V_14$ x kgen
   NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)
300
  length of reciprocal lattice vectors:   0.656   0.674   0.763 6.307   
6.479   7.342
   Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)
1
           45  k-points generated, ndiv=           6 6           6
STOP KGEN ENDS
0.0u 0.0s 0:04.27 0.4% 0+0k 0+136io 0pf+0w

[1] http://www.wien2k.at/reg_user/index.html
[2] https://github.com/gsabo/WIEN2k-Patches/tree/master/19.2

On 5/13/2020 9:28 AM, shamik chakrabarti wrote:
> Dear Wien2k users,
>                                I have started simulation of NiSbO4 
> (structure attached). During initialization I got the following error 
> (during x kgen):
>
> Segmentation fault
> 0.0u 0.0s 0:00.00 0.0% 0+0k 0+0io 0pf+0w
> error: command   /usr/local/Wien2k/kgen kgen.def   failed
>
> I have given total k-point 300 which should give 14 k-points in irbz. 
> I have also prepare a fresh directory & did all the initialization 
> properly, but getting the same results always.
>
> Looking forward to your reply eagerly.
>
> with regards,
>
> -- 
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
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