Search found 26 matches
spline
Dear prof. Henkelman, I used CI-NEB to find the diffusion path with 5 images, in one calculation after convergence to <0.01 eV/Ang: from neb.dat, the transition state is at image3: 0 0.000000 0.000000 0.000000 0 1 0.684453 0.240176 -0.443828 1 2 1.367635 0.405261 -0.069436 2 3 2.048908 0.445257 0.00...
CI-NEB
Dear Prof. Henkelman, I used CI-NEB to find the mep for Li ion migration in a large bulk supercell. I have checked the forum and found that to perform subsequent phonon frequency calculations, but such large bulk supercell has too many degrees of freedom. Is it necessary to check all degrees of free...
- Fri Mar 31, 2023 1:08 am
- Forum: VTSTTools
- Topic: energy of images
- Replies: 15
- Views: 14742
Re: energy of images
Thank you very much prof. Henkelman
- Thu Mar 30, 2023 7:57 am
- Forum: VTSTTools
- Topic: energy of images
- Replies: 15
- Views: 14742
Re: energy of images
Dear Prof. Henkelman,
I have used the relaxed files of 01-opt and 05-opt and rerun the NEB calculation.
The mep figure and spline file are attached. Is it reasonable?
If it is OK, I will rerun the calculation with the aggressive parameters.
Best regards,
Ibrahim
I have used the relaxed files of 01-opt and 05-opt and rerun the NEB calculation.
The mep figure and spline file are attached. Is it reasonable?
If it is OK, I will rerun the calculation with the aggressive parameters.
Best regards,
Ibrahim
- Fri Mar 24, 2023 2:54 am
- Forum: VTSTTools
- Topic: energy of images
- Replies: 15
- Views: 14742
Re: energy of images
Thanks Prof. Henkelman, Could I continue with that NEB calculation and consider the barrier relative to those minimum images? Or should I use those images as endpoints then construct again 5 images and do neb calculation? I am calculating the migration barrier by removing only one atom from the idea...
- Fri Mar 24, 2023 2:28 am
- Forum: VTSTTools
- Topic: energy of images
- Replies: 15
- Views: 14742
Re: energy of images
Yes they give minimum energy than endpoints and do not relax back to the endpoints.
- Thu Mar 23, 2023 9:49 am
- Forum: VTSTTools
- Topic: energy of images
- Replies: 15
- Views: 14742
Re: energy of images
Yes I tried and used ISYM=0 for images and endpoints with the same results
- Thu Mar 23, 2023 8:40 am
- Forum: VTSTTools
- Topic: energy of images
- Replies: 15
- Views: 14742
Re: energy of images
Dear Prof. Henkelman,
So no problem in neb1?
Please find enclosed the files for neb2.
Thanks,
Ibrahim
So no problem in neb1?
Please find enclosed the files for neb2.
Thanks,
Ibrahim
- Thu Mar 23, 2023 12:35 am
- Forum: VTSTTools
- Topic: energy of images
- Replies: 15
- Views: 14742
Re: energy of images
Dear Prof. Henkelman,
Are these results reasonable?
Many thanks in advance,
Ibrahim
Are these results reasonable?
Many thanks in advance,
Ibrahim
- Fri Mar 17, 2023 12:49 am
- Forum: VTSTTools
- Topic: energy of images
- Replies: 15
- Views: 14742
Re: energy of images
Dear Prof. Henkelman, 1- I have attached the mep1 image for one of my systems with 5 images, which related to my previous question where the energy of some images after some ionic steps, is not going down until convergence is reached. 2- For another structure (mep2), I see the energies of images 00 ...
- Thu Mar 09, 2023 12:35 am
- Forum: VTSTTools
- Topic: energy of images
- Replies: 15
- Views: 14742
Re: energy of images
Thank you very much prof. Henkelman.
Yes, it was a run with climbing image NEB.
So now I got it.
Thanks,
Ibrahim
Yes, it was a run with climbing image NEB.
So now I got it.
Thanks,
Ibrahim
- Wed Mar 08, 2023 5:34 am
- Forum: VTSTTools
- Topic: energy of images
- Replies: 15
- Views: 14742
energy of images
Dear All,
I found that the energy did not go down on some images. why is that happened? is it reasonable?
Many thanks in advance,
Ibrahim
I found that the energy did not go down on some images. why is that happened? is it reasonable?
Many thanks in advance,
Ibrahim
Vasp6.3
Hi,
For vasp6.3.2, should also:
IF (LCHAIN) CALL chain_init( T_INFO, IO)
be replaced with
CALL chain_init( T_INFO, IO)
?
Thanks
For vasp6.3.2, should also:
IF (LCHAIN) CALL chain_init( T_INFO, IO)
be replaced with
CALL chain_init( T_INFO, IO)
?
Thanks
- Fri Nov 12, 2021 5:06 am
- Forum: VTSTTools
- Topic: Band gap script for Hybrid functional
- Replies: 3
- Views: 33323
Re: Band gap script for Hybrid functional
Dear All,
Could you please suggest a solution for bandgap.pl script with output of HSE hybrid functional? This produces a direct band gap of eV. No value is provided for the band gap.
Attached is the OUTCAR.
Many thanks in advance,
Ibrahim
Could you please suggest a solution for bandgap.pl script with output of HSE hybrid functional? This produces a direct band gap of eV. No value is provided for the band gap.
Attached is the OUTCAR.
Many thanks in advance,
Ibrahim
- Wed Nov 03, 2021 4:23 am
- Forum: VTSTTools
- Topic: Band gap script for Hybrid functional
- Replies: 3
- Views: 33323
Re: Band gap script for Hybrid functional
This is the output in my case: Usage 'bandgap.pl cut=__' where __ is the maximum occupancy to consider a band unoccupied. The default is 0.1 Bands with occupancy less than 0.01 will be considered unoccupied ISPIN = 2: Spin-polarized calculation There are bands and k-points The band gap is calculated...