Re: [Wien] to change an atom in the unit cell
Sent from my BlackBerry wireless device from MTN -Original Message- From: AJAY SINGH VERMA ajay_...@hotmail.com Sender: wien-boun...@zeus.theochem.tuwien.ac.at Date: Wed, 18 Sep 2013 15:14:39 To: wien@zeus.theochem.tuwien.ac.at Reply-To: A Mailing list for WIEN2k users w...@zeus.theochemtuwien.ac.at Subject: [Wien] to change an atom in the unit cell ___ 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 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
Re: [Wien] About mBJ convergence
I think you should increase the mixing factor after some initial scf cycles. This is contained in the UG. Regards C M I Okoye Sent from my BlackBerry wireless device from MTN -Original Message- From: Muhammad Sajjad sajja...@gmail.com Sender: wien-boun...@zeus.theochem.tuwien.ac.at Date: Sat, 7 Sep 2013 21:29:42 To: wienWien@zeus.theochem.tuwien.ac.at Reply-To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Subject: [Wien] About mBJ convergence ___ 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 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
Re: [Wien] unit cell
M Sent from my BlackBerry wireless device from MTN -Original Message- From: Antonio Vanderlei dos Santos - Fisica van...@urisan.tche.br Sender: wien-boun...@zeus.theochem.tuwien.ac.at Date: Tue, 16 Apr 2013 11:17:51 To: Wienwien@zeus.theochem.tuwien.ac.at Reply-To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Subject: [Wien] unit cell ___ 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 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
Re: [Wien] unit cell
T Sent from my BlackBerry wireless device from MTN -Original Message- From: Antonio Vanderlei dos Santos - Fisica van...@urisan.tche.br Sender: wien-boun...@zeus.theochem.tuwien.ac.at Date: Tue, 16 Apr 2013 11:17:51 To: Wienwien@zeus.theochem.tuwien.ac.at Reply-To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Subject: [Wien] unit cell ___ 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 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
