[Wien] A problem with band structure calculations: lapw1c

[Gavin Abo]

This might be because of the bugs that were reported before.  Are you 
using the fixed band.pl and scf.pl files from the post:


https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16069.html


On 11/8/2017 12:42 PM, Osama Yassin wrote:
>
> Dear Prof Blaha
>
>
> I'm doing some calculations on Fe-doped ZnS (cubic with SG 216) using 
> Wien2k 17.1.
>
> 1- I set the k-mesh to 10x10x10 which correspond to 47 k-points.
>
> 2- The scf ended successfully.
>
> 3- Upon trying to plot the band structure I got the following error
>
> forrtl: severe (24): end-of-file during read, unit 5, file /home/osama/osama.in1c
> Image              PC                Routine            Line        Source
> lapw1c             0000000000461D5C  Unknown               Unknown  Unknown
> lapw1c             0000000000498EF9  Unknown               Unknown  Unknown
> lapw1c             000000000043C27E  parallel_mp_init_          75  modules_tmp_.F
> lapw1c             000000000041677E  gtfnam_                    89  gtfnam_tmp_.F
> lapw1c             000000000042F625  MAIN__                     35  lapw1_tmp_.F
> lapw1c             000000000040446E  Unknown               Unknown  Unknown
> libc-2.23.so       00002AEDC7201731  __libc_start_main     Unknown  Unknown
> lapw1c             0000000000404369  Unknown               Unknown  Unknown
> 0.003u 0.003s 0:00.00 0.0%	0+0k 0+0io 0pf+0w
> error: command   /home/osama/Wien2k171/lapw1c uplapw1.def   failed
>
> this means it calls lapw1c instead of lapw1. Why this is happening 
> since the calculations are in a complex mode?. in another words, why 
> w2web does set the command line: x lapw1 -band -up instead of x lapw1c 
> -band - up?
>
>
> If the command *x ** lapw1c -band -up  is executed* *from the terminal 
> everything run  without error.*
>
> *
> *
>
> *Can you please clarify me this situation. Am I doing something wrong 
> or it is a bug?.*
>
> *
> *
>
> *Best wishes*
>
> *
> *
>
> *Osama
> *
>
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