UT theoretical chemistry code forum

Dear Graeme (and Baderers, of course) Is there a way, using NEB, to predict the saddle point of a phase transition? I mean I want to calculate the coordinates and of course the energy of ZB --> RS phase transition in NaCl, if possible. I was thinking about the NEBCELL command. But, first of all, is ...

Dear moderator, I am working with VASP 4.6.35 version on charged GaAs system I want to analyze charge behavior according to Bader analysis So, as suggested I explicit in my INCAR the script LAECHARG=.TRUE. and then I increase NGXF,Y, and Z up to 124 Restarting as initial guess from a previous WAVECA...

Thank you very much for the very quick answer! Let me stress a last point.... You said that not always Bader fails especially when treating core electrons as valence. I am using PAW/LDA for Ge-doped GaAs, and I use all d-electrons in the valence (for the case of Ge and Ga). I am studying charged Ge ...

I am definitely new with VASP and Bader, then I am trying to get some ideas on how to use Bader in charge analysis By reading this message I deduce, please correct me if I am wrong, that for previous versions of vasp (i.e., 4.5) I can expect "strange" results for Volume values. Moreover th...