[Wien] Segmentation fault in Kgen

[shamik chakrabarti]

Dear Gavin,

               The problem is solved, but, how I don't know. I have just re
do the initilization in this morning, & it works.  I have encountered the
similar problems before. Sometimes it is not working while sometimes it
works...I have no clue why & how such thing happens..........

with regards,

On Thu, 14 May 2020 at 06:48, Gavin Abo <gsabo at crimson.ua.edu> wrote:

> 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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-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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