[Wien] A problem with band structure calculations: lapw1c

[Osama Yassin]

Thank you Dr Abo


I did not note this post earlier. However, it has correct the problem  I mentioned but giving another one on plotting. If I failed to sort it out I may come back to you.


O A Yassin


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________________________________
From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Gavin Abo <gsabo at crimson.ua.edu>
Sent: Friday, November 10, 2017 8:58:59 PM
To: wien at zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] A problem with band structure calculations: lapw1c


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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