UT theoretical chemistry code forum

Prof. Graeme, thanks a lot for your reply. Attached please find CHGCAR and CHGCAR_sum in the compressed file.

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" to get ...

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.

Prof. Graeme, thanks for the heads-up. I will run the NEB method first.

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 ...

Thanks Prof. Graeme ! Lesson learned.

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?

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 ...

Thanks, Prof. Graeme. You are right. The problem vanishes when I set ISPIN=2.

I did not set ISPIN=2. Is that the problem?

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 ...

Thanks. The AECCAR0 and ACECAR2 are attached.

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

Thanks again.

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 ...

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.