Search found 7 matches

by Ammi
Fri Apr 21, 2023 2:19 am
Forum: VTSTTools
Topic: Questions about DynMat calculation of gas-phase methanol
Replies: 16
Views: 265699

Re: Questions about DynMat calculation of gas-phase methanol

Hello,

Any further explorations would be appreciated.

Thanks
by Ammi
Mon Apr 17, 2023 12:58 am
Forum: VTSTTools
Topic: Questions about DynMat calculation of gas-phase methanol
Replies: 16
Views: 265699

Re: Questions about DynMat calculation of gas-phase methanol

Thank you so much.

I checked carefully the frequencies that I got previously which were using Ibrion6 with isif3. In addition to the last three negative frequencies, there are some small positive frequencies.
I have also tried ibrion8 with isif2 and addgrid. There are also three negative ...
by Ammi
Sat Apr 15, 2023 1:09 am
Forum: VTSTTools
Topic: Questions about DynMat calculation of gas-phase methanol
Replies: 16
Views: 265699

Re: Questions about DynMat calculation of gas-phase methanol

Thank you so much.

Do you mean that: continue with contcar (of old sigma) and the new sigma to re-optimize the structure and calculate the frequencies until convergence? With this I see only one ionic step and no further ionic relaxation for my structure.

With entropy less than about 1meV/atom ...
by Ammi
Fri Apr 14, 2023 8:51 am
Forum: VTSTTools
Topic: Questions about DynMat calculation of gas-phase methanol
Replies: 16
Views: 265699

Re: Questions about DynMat calculation of gas-phase methanol

graeme wrote:
> I hope that ISYM is the problem. I just ran the calculation and got the
> following modes:
>
> 1112.247957 cm^{-1} ... 1
> 393.774277 cm^{-1} ... 1
> 122.754647 cm^{-1} ... 1
> 73.095249 cm^{-1} ... 1
> 62.813129 cm^{-1} ... 1
> 179.409466 cm^{-1} ... 0
> 346.386662 cm^{-1 ...
by Ammi
Thu Apr 06, 2023 8:37 am
Forum: VTSTTools
Topic: Optimizer IOPT=2
Replies: 4
Views: 88822

Re: Optimizer IOPT=2

OK thanks.

Yes, it gives images with reasonable bond distances.
So, now I will try IOPT=2 with its default settings and see.
by Ammi
Wed Apr 05, 2023 7:52 pm
Forum: VTSTTools
Topic: Optimizer IOPT=2
Replies: 4
Views: 88822

Re: Optimizer IOPT=2

Thanks.

How can we use nebmake.py, there is no information in the online manual? Should we use after nebmake.pl?
by Ammi
Wed Apr 05, 2023 9:17 am
Forum: VTSTTools
Topic: Optimizer IOPT=2
Replies: 4
Views: 88822

Optimizer IOPT=2

Hello,

Is it possible to run neb directly with the optimizer IOPT=2 even if there are high forces at some images where with nebmake.pl a short distance of about 1.2 Ang between two atoms can be found?

Thanks