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Tagged with atomic-simulation-environment adsorption
3 questions
3
votes
0
answers
29
views
Partial Hessian vibrational analysis (PHVA) of adsorption in MOFs
I have been probing acid sites in metal-organic frameworks (MOFs) by performing the partial Hessian vibrational analysis (PHVA) which provides information about characteristic vibrational modes that ...
5
votes
1
answer
88
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How to convert all structure coordinates in .traj file to separate .txt files (e.g. POSCAR format files)?
I am using the ACAT code for generating the structures.
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- 617
4
votes
1
answer
729
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How to read a poscar file which is a surface and add adsorbates using ASE
I have a POSCAR file containing Co, Cr, Fe, Ni elements. It is a slab of 6 layers. The first 3 layers are mobile whiles the last three layers are fixed. I would like to add adsorbates at the FCC ...
- 609