[Wien] optimization atomic positions
Hello everybody, I want to ask about the optimization of atomic positions, How to do it Thank you so much Best regards M. Hadjab ___ 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] Hello
ALLAH Yjazik Khalèd Le Samedi 8 février 2014 21h17, moufdi hadjab moufd...@yahoo.fr a écrit : Mr. Moufdi HADJAB Applied Materials laboratory, departement of Electronic Universty Djillali Liabes of Sidi Bel Abbes, 22000 Algeria. Mob: +213 778307600 (E-mail: moufd...@yahoo.fr). -- Hello dears, I have a problem with mBJ approximation, exactelly in the step of: run one more iteration (use run lapw -NI -i 1) to generate the required case.r2v and case.vresp files., my question is, how many iterations can I start my cycles calculation. Best regardless___ 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] Hello
Mr. Moufdi HADJAB Applied Materials laboratory, departement of Electronic Universty Djillali Liabes of Sidi Bel Abbes, 22000 Algeria. Mob: +213 778307600 (E-mail: moufd...@yahoo.fr). -- Hello dears, I have a problem with mBJ approximation, exactelly in the step of: run one more iteration (use run lapw -NI -i 1) to generate the required case.r2v and case.vresp files., my question is, how many iterations can I start my cycles calculation. Best regardless___ 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] I find an error of L2main QTL-B
Mr. Moufdi HADJAB Applied Materials laboratory, departement of Electronic Universty Djillali Liabes of Sidi Bel Abbes, 22000 Algeria. Mob: +213 778307600 (E-mail: moufd...@yahoo.fr). --- Hello, Could you help me to explain me this error L2main QTL-B Thank you so much ___ 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
