[Wien] Regarding the bond length of a molecule

Hello, you should do the steps that I suggested for your _final_ structure, i.e. the "case.struct" file that is the result of your structure minimization. Greetings Michael

[Wien] PORT minimization

Hello Laurence, Thanks for your reply. I do not have access to the journal paper. Could you please tell me what is the meaning of 0.0 and 1.0 below file. PORT 2.0 0.35 # PORT/NEWT; tolf, Initial Trust Radius 0.0 0.0 0.0 1.0#Atom 1 Generated by pairhess 0.0 0.0 0.0 1.0#Atom

[Wien] Regarding the bond length of a molecule

Hello Michael, Thanks for your reply. Actually my question was.. where we could find the bond length after doing mini... Regards, MOkkath... This mail sent through http://www.uni-kassel.de/www-mail

[Wien] PORT minimization

Hello Wien2k users, Could someone tell me about PORT minimization method. Also what is the meaning of tolf, Initail trust region and delta in the following PORT option.. PORT 2.0 0.35 # PORT/NEWT; tolf, Initial Trust Radius 0.0 0.0 0.0 1.0#Atom 1 Generated by pairhess 0.0 0.0

[Wien] PORT minimization

As detailed in the UG, 0 means the atom position is fixed. On Fri, Jun 27, 2008 at 12:39 PM, J.H. Mokkath, FB18 wrote: > > Hello Laurence, > > Thanks for your reply. > > I do not have access to the journal paper. > > Could you please tell me what is the meaning of 0.0 and 1.0 below file. > > PORT

[Wien] PORT minimization

See Computational Materials Science 40 (2007) 345?353, and also the UG and FAQ. Tolf Code will terminate when forces are < Tolf Trust RadPlease see paper above, or any textbook on minimization. On Fri, Jun 27, 2008 at 12:24 PM, J.H. Mokkath, FB18 wrote: > > > Hello Wien2k users,

[Wien] Regarding the bond length of a molecule

Hi Use xcrysden Ciao > Date: Thu, 26 Jun 2008 12:34:53 +0100 > From: mokkath at uni-kassel.de > To: wien at zeus.theochem.tuwien.ac.at > Subject: [Wien] Regarding the bond length of a molecule > > > > Hello Wien2k users, > > I have a simple question, I did mini of FeRh molecule. I want to

[Wien] Ls - HS

Use runsp_c_lapw to obtain the non-magnetic solution (or runfsm -m xxx when you want a low-moment FM state). Defining just different starting configuration may or may not lead to a desired self-consistent solution. This depends on the particular system and the way the scf-cycle proceeds. bothi