[Wien] A problem with band structure calculations: lapw1c

[Osama Yassin]

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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