UT theoretical chemistry code forum

Hi
i asked this query at other forum. But also just found that some similar tool is there in vtst tools as well. So, asking the same here as well, please.

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i did a CHGCAR file written for both optimised and non-optimised (single point run) runs.
So, i have two CHGCAR files.
Using vaspkit i did ...

Hi
Can we calculate and draw Phonon spectrum/dispersion of a 2D material with VASP alone, without using Phonopy? Because i am always getting negative frequency for a material, but for the same material the correct (or no negative frequency) phonon spectrum is obtained using Quantum Espresso.
Regards

Thank you Dr Graeme.

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 ...

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

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 ...

Dr Graeme,

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

Regards

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 ...

Fantastic Dr Graeme.

I will try my best to work on it :)

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

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 ...

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 ...

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 ...

Dr. Graeme,

How are the following analysis commands vary computationally?

$ bader CHGCAR -ref CHGCAR_sum

and

$ bader -b weight CHGCAR -ref CHGCAR_sum

Regards

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 ...