[Wien] error in hf+so calculaions

2021-04-04 Thread Tarek Hammad
se. Thanks a lot for your help. Tarek Hammad. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

[Wien] Gama point

2021-03-30 Thread Tarek Hammad
Dear all Sorry, I just forgot to say something in my previous message which is: I guess if I do not shift the k-mesh and since the number of k-points was just one. It means that this one k-point should be Gamma point (0,0,0) in case.klist. Am I alright??? Thanks a lot once again. Tarek

[Wien] Gama point

2021-03-30 Thread Tarek Hammad
"no" for the three division fields therein, I leave them blank !!! I hope you help me. Thanks a lot in advance Tarek Hammad. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MA

[Wien] nband_for_case.inhf

2021-03-24 Thread Tarek Hammad
for your kind help Kind regards Tarek Hammad. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

[Wien] SO+HF calculations

2021-03-16 Thread Tarek Hammad
-hf         5- run_lapw -hf Thanks a lot for your help. Kind regards Dr. Tarek Hammad. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail

Re: [Wien] FW: Error in lapw1

2016-04-25 Thread Tarek Hammad
ssage but that file for si suistitution gave me the error I mentioned in my previous message. Herein, I attatch the two structure files and the cif file as well.Please, if you need more information tell me. once again thanks a lot for your help. Best regards yours sincerely Dr. Tarek Hammad Facul

[Wien] FW: Error in lapw1

2016-04-22 Thread Tarek Hammad
23 1 0 0 0. 1-1 0 0. 0 0-1 0.5000 24 Would you help me please. Thanks alot Tarek Hammad. ___ Wien mailing list Wien@zeus.theoch

Re: [Wien] Case.in1

2015-12-26 Thread Tarek Hammad
Thanks a lot for your kind reply. > Date: Sat, 26 Dec 2015 11:00:58 +0100 > From: t...@theochem.tuwien.ac.at > To: wien@zeus.theochem.tuwien.ac.at > Subject: Re: [Wien] Case.in1 > > http://www.wien2k.at/reg_user/textbooks/DFT_and_LAPW_2nd.pdf > > On Sat, 26 Dec