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 Sent from Outlook<http://aka.ms/weboutlook> ________________________________ From: Wien <[email protected]> on behalf of Gavin Abo <[email protected]> Sent: Friday, November 10, 2017 8:58:59 PM To: [email protected] 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/[email protected]/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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