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
Search found 11 matches
- Tue Dec 12, 2006 3:11 pm
- Forum: Bader
- Topic: what means the MIN DIST in the ACF.dat
- Replies: 8
- Views: 21447
- Tue Dec 12, 2006 9:28 am
- Forum: Bader
- Topic: what means the MIN DIST in the ACF.dat
- Replies: 8
- Views: 21447
- Mon Dec 11, 2006 2:16 pm
- Forum: Bader
- Topic: what means the MIN DIST in the ACF.dat
- Replies: 8
- Views: 21447
bader analysis
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 (ato...
- Wed Dec 06, 2006 1:26 pm
- Forum: Bader
- Topic: Analysis of CHGCAR
- Replies: 5
- Views: 17998
Analysis of CHGCAR
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 for your help
- Wed Dec 06, 2006 9:25 am
- Forum: Bader
- Topic: what means the MIN DIST in the ACF.dat
- Replies: 8
- Views: 21447
- Tue Dec 05, 2006 11:00 am
- Forum: Bader
- Topic: what means the MIN DIST in the ACF.dat
- Replies: 8
- Views: 21447
what means the MIN DIST in the ACF.dat
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 3.57...
- Thu Jun 15, 2006 8:05 am
- Forum: VTSTTools
- Topic: Neb calculation fails
- Replies: 2
- Views: 10750
Neb calculation fails
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, sta...
- Thu Jun 08, 2006 4:21 pm
- Forum: VTSTTools
- Topic: how to use nab method with vasp
- Replies: 6
- Views: 23149
- Thu Jun 01, 2006 9:09 am
- Forum: VTSTTools
- Topic: how to use nab method with vasp
- Replies: 6
- Views: 23149
Re neb method with vasp
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 sl...
- Wed May 31, 2006 9:57 am
- Forum: VTSTTools
- Topic: how to use nab method with vasp
- Replies: 6
- Views: 23149
Thanks
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 acc...
- Tue May 30, 2006 10:48 am
- Forum: VTSTTools
- Topic: how to use nab method with vasp
- Replies: 6
- Views: 23149
how to use nab method with vasp
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. T...