UT theoretical chemistry code forum

thanks graeme
the atoms (5, 11, 17, 18, 20 and 21) are not oxygen but nickel atoms (i.e, the first nieghbours of oxygen atom located at octahedral interstitiel site).
thanks

thanks graeme for your help, but it still not clear to me in the case of firsts neighbours of oxygen which have MIN DIS of 0.72 (A) much smaler than the rcor value (1.2).
thanks

dear all,
I have done the bader analysis for oxygen (six valence electron) in octahedral site in 32 supercell of Ni (10 valence electron), with RWIGS = 1.286 (A) for Ni and 0.820 (A) for oxygen. the pseudopotentiel used is that of PAW.
If I look at the MIN DIST the Ni firsts neighbour of oxygen ...

I have analysed the CHGCAR obtened with vasp with the pseudopotential PAW type. but the main.F is not changed as suggested in http://theory.cm.utexas.edu/henkelman/r ... r/vasp.php. So my question is how many this can influence the analysis.
thanks for your help

thanks graeme for the calrification

Dear all
I have done the bader anlysis for the oxygen in 32 supercell Ni. my question is the meaning od MIN DIST in the ACF.dat and DISTANCE in BCF.dat
ACF.dat

# X Y Z CHARGE MIN DIST
----------------------------------------------------------------
1 0.0254 0.0254 0.0254 10.0014 1.1968
2 0.0254 ...

hello all,
Itried to do neb calculation as suggested to me in the forum but Ihave got this message error :
running on 16 nodes
each image running on 2 nodes
distr: one band on 1 nodes, 2 groups
vasp.4.6.3 06Feb03 complex
01/POSCAR found : 2 types and 33 ions
LDA part: xc-table for Ceperly-Alder ...

thanks for all clarification, but Istill anbiguous in the find of parameter wich we must introduce in the incar file in order the neb method work fine

Andri,
I Have just tried to run the nebmake.pl ( POSCAR1 POSCAR2 6) where vasp.pm located. As output, I haved 6 subderectory created wich contains POSCAR files. but I don't inderstand the importance of chain.F dimer.F dynmat.F lanczos.F neb.F located vtstcode.tar.gz.

Thanks andri and sorry for my ...

Thank you andri, I will try with following your suggestion.
I have just test the nebmake.pl, it works but Idon't know if the other moduls located vtstcode.tar.gz are compiled in the parallel VASP (vasp.4.6.3) because all my calculation are done in central calculation in parallel version. I can't ...

dear all,
Acualy I work with the vasp.4.6 code. I'im interssing in the diffusion impurities in transition metals, so I would like to use the neb method to finf the saddle point. I have seen in the manual of vasp, I find this : Vasp.4.X supports the elastic band method to calculate energy barriers ...