thanks a lot for replying quickly. Is there any way I can do these calculations?
I am thinking, let's say I run each calculation going into each folder, I mean, I go into 00, 01, 02, 03, 04, 05 directory and put POTCAR, KPOINTS and INCAR with some changes? if Yes what am I supposed to change in ...
Search found 3 matches
- Tue Aug 31, 2021 7:45 am
- Forum: VTSTTools
- Topic: NEB calculation with gpu
- Replies: 3
- Views: 32997
- Mon Aug 30, 2021 12:20 pm
- Forum: VTSTTools
- Topic: NEB calculation with gpu
- Replies: 3
- Views: 32997
NEB calculation with gpu
Hi,
I am trying to do NEB calculation with vtst tool. After running some calculations, I came to know that in neb calculation each image runs simultaneously and on a different node (card in GPU). My code vasp is working fine with vtst too. But my cluster has only four 4 card on X-cray computer. But ...
I am trying to do NEB calculation with vtst tool. After running some calculations, I came to know that in neb calculation each image runs simultaneously and on a different node (card in GPU). My code vasp is working fine with vtst too. But my cluster has only four 4 card on X-cray computer. But ...
- Mon Mar 22, 2021 1:22 am
- Forum: Bader
- Topic: How to visualize AtIndex.dat and BvIndex.dat?
- Replies: 1
- Views: 63409
How to visualize AtIndex.dat and BvIndex.dat?
what is meaning of atomic volume index and bader volume index? After running bader -p Atom_index or bader -p bader_index, I got Atindex.dat and BvIndex.dat respectively . How to visualize them? I have used VMD to visualize BvAtxxxx.dat and Bvolxxxx.dat. Since AtIndex.dat and BvIndex are similar file ...