Search found 71 matches
- Tue Sep 15, 2020 2:28 am
- Forum: Bader
- Topic: Error message "some volume not assigned"
- Replies: 5
- Views: 41479
Re: Error message "some volume not assigned"
Prof. Graeme, thanks a lot for your reply. Attached please find CHGCAR and CHGCAR_sum in the compressed file.
- Mon Sep 14, 2020 3:25 am
- Forum: Bader
- Topic: Error message "some volume not assigned"
- Replies: 5
- Views: 41479
Error message "some volume not assigned"
Dear all and especially Prof. Graeme, In a rutile-TiO2 2x2x2 bulk supercell that I've recently constructed, I replaced one O atom by a H atom in order to mimic the doping of H in a replacing style. After I optimized the supercell and issued the command "bader -b weight CHGCAR -ref CHGCAR_sum&qu...
- Mon Sep 02, 2019 12:46 am
- Forum: VTSTTools
- Topic: Can the VTST toolkit generate the Raman spectrum of a system?
- Replies: 1
- Views: 13759
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.
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.
- Tue Apr 30, 2019 7:09 am
- Forum: VTSTTools
- Topic: During a TS search, freeze the catalyst or not ?
- Replies: 2
- Views: 13091
Re: During a TS search, freeze the catalyst or not ?
Prof. Graeme, thanks for the heads-up. I will run the NEB method first.
- Sun Apr 28, 2019 2:30 am
- Forum: VTSTTools
- Topic: During a TS search, freeze the catalyst or not ?
- Replies: 2
- Views: 13091
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...
- Fri Apr 12, 2019 7:44 am
- Forum: Bader
- Topic: Could a fractional spin number be possible
- Replies: 4
- Views: 23190
Re: Could a fractional spin number be possible
Thanks Prof. Graeme ! Lesson learned.
- Wed Apr 10, 2019 5:39 am
- Forum: Bader
- Topic: Could a fractional spin number be possible
- Replies: 4
- Views: 23190
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?
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?
- Wed Apr 10, 2019 12:43 am
- Forum: Bader
- Topic: Could a fractional spin number be possible
- Replies: 4
- Views: 23190
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...
- Thu Oct 25, 2018 12:38 am
- Forum: Bader
- Topic: The command "chgsplit.pl CHGCAR" freezes
- Replies: 11
- Views: 39381
Re: The command "chgsplit.pl CHGCAR" freezes
Thanks, Prof. Graeme. You are right. The problem vanishes when I set ISPIN=2.
- Sun Oct 21, 2018 11:48 pm
- Forum: Bader
- Topic: The command "chgsplit.pl CHGCAR" freezes
- Replies: 11
- Views: 39381
Re: The command "chgsplit.pl CHGCAR" freezes
I did not set ISPIN=2. Is that the problem?
- Fri Oct 19, 2018 2:21 am
- Forum: Bader
- Topic: The command "chgsplit.pl CHGCAR" freezes
- Replies: 11
- Views: 39381
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, b...
- Fri Oct 19, 2018 12:56 am
- Forum: Bader
- Topic: The command "chgsplit.pl CHGCAR" freezes
- Replies: 11
- Views: 39381
Re: The command "chgsplit.pl CHGCAR" freezes
Thanks. The AECCAR0 and ACECAR2 are attached.
- Thu Oct 18, 2018 3:09 am
- Forum: Bader
- Topic: The command "chgsplit.pl CHGCAR" freezes
- Replies: 11
- Views: 39381
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.
Thanks again.
- Thu Oct 18, 2018 12:35 am
- Forum: Bader
- Topic: The command "chgsplit.pl CHGCAR" freezes
- Replies: 11
- Views: 39381
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...
- Wed Jul 04, 2018 2:00 am
- Forum: Bader
- Topic: Bader code paused during an analysis
- Replies: 8
- Views: 38021
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.