Search found 4 matches

by shilu
Sun Oct 15, 2017 1:48 am
Forum: Bader
Topic: Bader Analysis and ADDGRID and PREC tag
Replies: 4
Views: 9609

Re: Bader Analysis and ADDGRID and PREC tag

Dear Prof. Graeme I cleared my above doubts. Since I was looking only bader charge difference on W atoms which is very less but Eu is changing much bader charge compare with Eu+2 and +3 states which should be in my case. Here I want to ask my another query. What else information (except bader charge...
by shilu
Sun Oct 15, 2017 1:18 am
Forum: Bader
Topic: ACF.dat vs BCF.dat??What's the differences??
Replies: 4
Views: 16636

Re: ACF.dat vs BCF.dat??What's the differences??

Dear Prof. Graeme, Besides bader charge, what information we can get from bader charge analysis output. Is there any output which we can plot and visualize and by which software ? How does calculate charge transfer by bader analysis output of two system pure one and doped one. I want to check charge...
by shilu
Wed Oct 11, 2017 9:19 pm
Forum: Bader
Topic: Bader Analysis and ADDGRID and PREC tag
Replies: 4
Views: 9609

Re: Bader Analysis and ADDGRID and PREC tag

Dear Prof. Graeme I am following same procedure as you mentioned by taking AECARR0 AECARR2 and CHGCAR file. I am getting different bader charge for different ADDGRID and PREC options. I am getting very less difference in bader charge wirh and without doping only 0.03. But according to hypothesis and...
by shilu
Tue Oct 10, 2017 11:15 pm
Forum: Bader
Topic: Bader Analysis and ADDGRID and PREC tag
Replies: 4
Views: 9609

Bader Analysis and ADDGRID and PREC tag

Dear Prof. Graeme, I have few confusion regarding Bader charge analysis. I have two system pure WO3 and Eu doped WO3. I want to check effect of Eu doping on W bader charge. If I am calculating bader charge by giving ADDGRID tag and other common tag LAECHG=T etc.in VASP code then I am getting differe...