Search found 15 matches

by skm
Fri Feb 07, 2020 3:30 pm
Forum: Bader
Topic: Atomic boundary trace or contours in a slice of a super-cell
Replies: 19
Views: 5455

Re: Atomic boundary trace or contours in a slice of a super-cell

Dr Graeme, sorry for troubling you. May be i could not ask in clear terminology. 1. First thing i am asking about update of code as per your reply to my query dated - Fri Jan 24, 2020 7:23 pm. To which you replied on Sat Jan 25, 2020 3:51 am. that "....I thought was the larger question about how to ...
by skm
Tue Feb 04, 2020 11:18 pm
Forum: Bader
Topic: Atomic boundary trace or contours in a slice of a super-cell
Replies: 19
Views: 5455

Re: Atomic boundary trace or contours in a slice of a super-cell

Dr Graeme,

could anything done on this issue to update the code? i am waiting for this please.

Or please tell me if there is any alternative to calculate and draw contours for Zero flux region in the crystal-hybrid for the selected atoms (to form a plane in crystal)

Regards
by skm
Fri Jan 24, 2020 8:23 am
Forum: Bader
Topic: Atomic boundary trace or contours in a slice of a super-cell
Replies: 19
Views: 5455

Re: Atomic boundary trace or contours in a slice of a super-cell

Dear Dr Graeme sorry to say, what i asked was different. the 'sel_bader' or 'sel_atom' tags are not working as expected. If i use the command bader-v1-0 CHGCAR -ref CHGCAR_sum -p sel_bader 1-3 its giving the output file as 147940795 Jan 24 18:53 '(@'$'\323\002' If i use bader CHGCAR -ref CHGCAR_sum ...
by skm
Thu Jan 23, 2020 5:38 am
Forum: Bader
Topic: Atomic boundary trace or contours in a slice of a super-cell
Replies: 19
Views: 5455

Re: Atomic boundary trace or contours in a slice of a super-cell

Dr Graeme,

i have attached the two files you asked for, in .tar file.

Regards
by skm
Wed Jan 22, 2020 7:41 am
Forum: Bader
Topic: Atomic boundary trace or contours in a slice of a super-cell
Replies: 19
Views: 5455

Re: Atomic boundary trace or contours in a slice of a super-cell

Dear Dr Graeme 1. i run the command as bader -p sel_bader 1-3 CHGCAR -ref CHGCAR_sum generated the files as below. And not able to open them, neither able to change its name. 147940795 Jan 22 18:34 '('$'\020''>'$'\001' 4524 Jan 22 18:34 ACF.dat 113895 Jan 22 18:34 AVF.dat 1670777 Jan 22 18:34 BCF.da...
by skm
Thu Jan 16, 2020 3:01 am
Forum: Bader
Topic: Atomic boundary trace or contours in a slice of a super-cell
Replies: 19
Views: 5455

Re: Atomic boundary trace or contours in a slice of a super-cell

Fantastic Dr Graeme.

I will try my best to work on it :)
by skm
Wed Jan 15, 2020 10:38 pm
Forum: Bader
Topic: Atomic boundary trace or contours in a slice of a super-cell
Replies: 19
Views: 5455

Re: Atomic boundary trace or contours in a slice of a super-cell

Thank you Dr Graeme.

i sure try the method and get back if there are any issues.

Meanwhile kindly let me have your response on the 2nd question, i asked.

Regards
SKM
by skm
Wed Jan 15, 2020 6:29 am
Forum: Bader
Topic: Atomic boundary trace or contours in a slice of a super-cell
Replies: 19
Views: 5455

Re: Atomic boundary trace or contours in a slice of a super-cell

Thank you Dr Graeme. This is quite interesting. 1. Referring to your reply " you can load this file in a viewer and set your min and max contour values to only include the number 1." When a checked the resulted file from the command 'bader -p atom_index CHGCAR -ref CHGCAR_sum' i.e this 'AtIndex.dat'...
by skm
Thu Jan 02, 2020 10:11 am
Forum: Bader
Topic: Atomic boundary trace or contours in a slice of a super-cell
Replies: 19
Views: 5455

Re: Atomic boundary trace or contours in a slice of a super-cell

Thank you Dr Graeme. My query regarding B and C are summarised as below: May I know how the data in the output file you mentioned as "....a CHGCAR-like file with an integer indicating the locations of the atomic volumes..."? As i wish to draw the 3D contour plot (for only a part of the crystal- i.e....
by skm
Sat Dec 21, 2019 12:47 pm
Forum: Bader
Topic: Atomic boundary trace or contours in a slice of a super-cell
Replies: 19
Views: 5455

Atomic boundary trace or contours in a slice of a super-cell

HI can any one help how to do the following? 1. I have a hybrid supercell strucuture. I have done bader files written ACF, BVF and Atomic volumes files. Also did '-p atom_index' tag with "CHGCAR -ref CHGCAR_sum". What i wish to plot is the 3D picture view of Bader volume boundaries, where the divisi...
by skm
Wed Dec 18, 2019 1:26 am
Forum: Bader
Topic: Bader Charge analysis
Replies: 27
Views: 5654

Re: Bader Charge analysis

Dr. Graeme,

How are the following analysis commands vary computationally?

$ bader CHGCAR -ref CHGCAR_sum

and

$ bader -b weight CHGCAR -ref CHGCAR_sum

Regards
by skm
Fri Dec 13, 2019 4:35 am
Forum: Bader
Topic: Bader Charge analysis
Replies: 27
Views: 5654

Re: Bader Charge analysis

Chaure wrote: > Dear Professor, > > When i issued bader -b weight CHGCAR -ref CHGCAR_sum > I got the value of charge on ACF.dat file as follows. As you said -b weight > method is more accurate. > > Now let's calculate charge transfer on each atom. We have the formula to > calculate charge transfer a...
by skm
Fri Dec 13, 2019 4:25 am
Forum: Bader
Topic: Bader Charge analysis
Replies: 27
Views: 5654

Re: Bader Charge analysis

graeme wrote: > If you are analyzing the CHGCAR file, the sum of the valence charge will > always be correct. Increasing the fft grid density can be used to check > convergence of the Bader charges on each atom. As I am recently started doing Bader analysis, I think i cant understand fully, unless y...
by skm
Thu Dec 12, 2019 10:07 am
Forum: Bader
Topic: Bader Charge analysis
Replies: 27
Views: 5654

Re: Bader Charge analysis

Dr Graeme, As i need to understand more, about your part reply above, as i copied below: ((this is to check whether my procedure is correct or not) ) ".....One finally note is that you need a fine fft grid to accurately reproduce the correct total core charge. It is essential to do a few calculation...