[Wien] (no subject)

[Md. Fhokrul Islam]

Hi,

If a system doesn't have inversion symmetry then you need to add -c switch.
Try, ' x lapw1 - c -band'.


best,
Fhokrul
________________________________
From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Riyajul Islam <riyajul80 at gmail.com>
Sent: Wednesday, April 25, 2018 1:12 PM
To: wien at zeus.theochem.tuwien.ac.at
Subject: [Wien] (no subject)

Dear WIEN2K developers,
I am running wien version 17.1 with operating system Centos7. The purpose of my calculations is to get the ZnS bandstucture. Electron density and DOS calculations were successful, when it comes to bandstructure I am unable to run "x lapw1 -band" and I am getting the following error message:


forrtl: severe (24): end-of-file during read, unit 5, file /home/dipraj/dipraj.in1c
Image              PC                Routine            Line        Source
lapw1c             000000000046C71E  Unknown               Unknown  Unknown
lapw1c             000000000049FE15  Unknown               Unknown  Unknown
lapw1c             00000000004428C4  parallel_mp_init_          75  modules_tmp_.F
lapw1c             0000000000416B86  gtfnam_                    89  gtfnam_tmp_.F
lapw1c             00000000004333FD  MAIN__                     35  lapw1_tmp_.F
lapw1c             000000000040471E  Unknown               Unknown  Unknown
libc-2.17.so<http://libc-2.17.so>       00002B311DF79C05  __libc_start_main     Unknown  Unknown
lapw1c             0000000000404629  Unknown               Unknown  Unknown
0.006u 0.007s 0:00.01 0.0%      0+0k 0+0io 0pf+0w
error: command   /home/dipraj/wien2k/lapw1c lapw1.def   failed



Please help me with this issue and kindly give me a solution for it.


Thanks

Riyajul Islam

NIT Nagaland
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