Pedro Henrique Souza

3 Questions 4 Answers 0 Followers

Questions related from Pedro Henrique Souza

Free Database to MOF structures?

Did someone know a free database with different MOF structures? I want structures available in POSCAR, xsf or xyz files.

18 November 2022 8,906 1 View

How do I generate a Pseudopotential with differents numbers of valence electrons using atom to SIESTA?

I need to create a pseudopotential of Calcium in which is considered the valence electrons of orbitals 3p6 and 4s2. Usually, we considered only orbital 4s2 as valence and the input is pe...

06 November 2021 119 3 View

Does someone have a tutorial about the use of VCNEB USPEX with the VASP?

The USPEX has already been installed and I have two structures (initial and end images). I have on the same directory: 1) With the use of run_pmpaths.py was created 4 directories, within the...

21 September 2021 6,232 1 View