Queries about input and output files, running specific calculations, etc.
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mo_salha
- Newbie
- Posts: 16
- Joined: Thu Jan 09, 2025 3:29 pm
#1
Post
by mo_salha » Tue Mar 10, 2026 4:30 pm
Hi guys
I'm doing an MD run using an MLFF on MgCl2 in water and wanted to know how I can write the velocities of the each the Mg ion in each step to the trajectory file (XDATCAR) like cp2k.
I checked and the documentation said to use the VELOCITY tap write the ionic velocities to vaspout.h5 file. Yet I don't see that file
Would you mind checking my INCAR to see if I've laid it out correctly?
I'm using vasp 6.4.2
Best wishes
Mo
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alexey.tal
- Global Moderator
- Posts: 510
- Joined: Mon Sep 13, 2021 12:45 pm
#2
Post
by alexey.tal » Wed Mar 11, 2026 3:23 pm
Dear Mo,
Did you enable HDF5 in you VASP build?
You need to build VASP with the hdf5 support to be able to read/write into vaspout.h5. See the corresponding section on our wiki.
Best wishes,
Alexey