Search found 69 matches

by jianmin
Mon Sep 02, 2019 12:46 am
Forum: VTSTTools
Topic: Can the VTST toolkit generate the Raman spectrum of a system?
Replies: 1
Views: 375

Can the VTST toolkit generate the Raman spectrum of a system?

Dear all and especially Prof. Graeme,

My question is as the title of my post indicates: can the VTST toolkit generate the Raman spectrum of a system? If it can, is there is guide for doing that?

Thanks.
by jianmin
Tue Apr 30, 2019 7:09 am
Forum: VTSTTools
Topic: During a TS search, freeze the catalyst or not ?
Replies: 2
Views: 1188

Re: During a TS search, freeze the catalyst or not ?

Prof. Graeme, thanks for the heads-up. I will run the NEB method first.
by jianmin
Sun Apr 28, 2019 2:30 am
Forum: VTSTTools
Topic: During a TS search, freeze the catalyst or not ?
Replies: 2
Views: 1188

During a TS search, freeze the catalyst or not ?

Dear all and especially Prof. Graeme, Attached is the ball-and stick structure of a homogeneous catalyst monomer that I am working on. The atom at the center and in dark yellow is iron (Fe), linking to two ligands. I was trying to search the transition state (TS) of dihydrogen molecule splitting (H2...
by jianmin
Fri Apr 12, 2019 7:44 am
Forum: Bader
Topic: Could a fractional spin number be possible
Replies: 4
Views: 1814

Re: Could a fractional spin number be possible

Thanks Prof. Graeme ! Lesson learned.
by jianmin
Wed Apr 10, 2019 5:39 am
Forum: Bader
Topic: Could a fractional spin number be possible
Replies: 4
Views: 1814

Re: Could a fractional spin number be possible

Prof. Graeme, Thanks.

Since it is okay to you, if it was you to report the spin number in a paper, what would you write ? 3.5 ? Isn't a spin number always an integer?
by jianmin
Wed Apr 10, 2019 12:43 am
Forum: Bader
Topic: Could a fractional spin number be possible
Replies: 4
Views: 1814

Could a fractional spin number be possible

Dear all and especially Prof. Graeme, I was trying to calculate the spin charge density of the monomer of a homogeneous catalyst, the ball-and stick structure of which is as in the attachment. The atom in dark yellow and in the center is iron (Fe), linking to two ligands. After a single-point energy...
by jianmin
Thu Oct 25, 2018 12:38 am
Forum: Bader
Topic: The command "chgsplit.pl CHGCAR" freezes
Replies: 11
Views: 9131

Re: The command "chgsplit.pl CHGCAR" freezes

Thanks, Prof. Graeme. You are right. The problem vanishes when I set ISPIN=2.
by jianmin
Sun Oct 21, 2018 11:48 pm
Forum: Bader
Topic: The command "chgsplit.pl CHGCAR" freezes
Replies: 11
Views: 9131

Re: The command "chgsplit.pl CHGCAR" freezes

I did not set ISPIN=2. Is that the problem?
by jianmin
Fri Oct 19, 2018 2:21 am
Forum: Bader
Topic: The command "chgsplit.pl CHGCAR" freezes
Replies: 11
Views: 9131

Re: The command "chgsplit.pl CHGCAR" freezes

Prof. Graeme, Yes, it has no problem for that. But, in order to get the spin charges of the system, I issued the command "chgsplit.pl CHGCAR". It showed the following two lines: Atoms in file: 78 Points in total charge density: 1990656 and then freezed there. I can wait for it to finish, but I do no...
by jianmin
Fri Oct 19, 2018 12:56 am
Forum: Bader
Topic: The command "chgsplit.pl CHGCAR" freezes
Replies: 11
Views: 9131

Re: The command "chgsplit.pl CHGCAR" freezes

Thanks. The AECCAR0 and ACECAR2 are attached.
by jianmin
Thu Oct 18, 2018 3:09 am
Forum: Bader
Topic: The command "chgsplit.pl CHGCAR" freezes
Replies: 11
Views: 9131

Re: The command "chgsplit.pl CHGCAR" freezes

Dear Prof. Graeme, thanks for your quick reply. And in the attachment please find the CHGCAR file I mentioned.

Thanks again.
by jianmin
Thu Oct 18, 2018 12:35 am
Forum: Bader
Topic: The command "chgsplit.pl CHGCAR" freezes
Replies: 11
Views: 9131

The command "chgsplit.pl CHGCAR" freezes

Dear Prof. Graeme and all, I have built the rutile-TiO2(110) 3x1x4 surface slab and tried to do the spin number analysis by the following steps: step 1: chgsum.pl AECCAR0 AECCAR2 step 2: chgsplit.pl CHGCAR step 3: bader CHGCAR_mag -ref CHGCAR_sum At step 2, after I issued the command, it freezes the...
by jianmin
Wed Jul 04, 2018 2:00 am
Forum: Bader
Topic: Bader code paused during an analysis
Replies: 8
Views: 13568

Re: Bader code paused during an analysis

Dear Prof. Graeme, Thanks for your time on this. So to sum up, it is a pending problem to be solved by the VASP guys. See you around.
by jianmin
Tue Jul 03, 2018 7:08 am
Forum: Bader
Topic: Bader code paused during an analysis
Replies: 8
Views: 13568

Re: Bader code paused during an analysis

Dear Prof. Graeme, Thanks a lot for your reply. 1. So how do we solve the problem? By using the command "bader -vac off CHGCAR -ref CHGCAR_sum"? 2. Will the problem vanish if we put the cluster in the non-cubic periodic box like 19x20x21? 3. Can we trust the spin charge density from the "chgsplit.pl...
by jianmin
Mon Jul 02, 2018 6:59 am
Forum: Bader
Topic: Bader code paused during an analysis
Replies: 8
Views: 13568

Re: Bader code paused during an analysis

Finally the CHGCAR file.