[Wien] optimization reliability

. Therefore, should I accept the computational results at all or within some range??? Thanks a lot for your help Yours Dr. Tarek Hammad. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH

[Wien] optimization vs experiment

. Therefore, should I accept the computational results at all or within some range??? Thanks a lot for your help Yours Dr. Tarek Hammad. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH

[Wien] unexpected error in SOC calculations for non spin-polarized case

-1.2.7/bin/mpichversion/hup: Not a directory.  LAPW0 END  LAPW1 END forrtl: severe (59): list-directed I/O syntax error, unit 5, file /home/tarek/TiC/TiC.inso Image  PC    Routine Line    Source lapwso 00454FE8  Unknown Unknown  Unknown lapwso

[Wien] GGA+U+SO steps order

-i 99". 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.tu

[Wien] Berrypi_GGA+U+SO

hen >berrypi -o -j -k2:2:2 -p  it failed .. then even with >berrypi -o -j -k1:1:1  No way,the calculations again crushed. I attached the file containing my last results herein. I hope if you can help me. Thanks a lot for your help. Yours sincerely Tarek Hammad. &g

[Wien] SO+HF calculations

-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

[Wien] nband_for_case.inhf

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] Gama point

; 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 MAILI

[Wien] Gama point

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] error in hf+so calculaions

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] Magnetostriction

Dear all Can Wien2k calculate magnetostriction for compound like SmFe2? Thanks a lot in advance. Dr. Tarek Hammad. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at

Re: [Wien] Case.in1

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

[Wien] FW: Error in lapw1

00 0 0 1 0.5000 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 l

Re: [Wien] FW: Error in lapw1

e 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] Fermi level

Dear Wien users, I have searched in the archives to understand why the fermi level is at the maximum of the valence band in band structure plot of a semiconductor, I found that it was an arbitrary choice but untill now i can't explain this from a physical point of view since for me the fermi le