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- ZVAL - VASP Wiki
Description: ZVAL describes the valency of each atomic sphere ZVAL determines the valency of each atomic species and should be omitted usually since the values are read from the POTCAR file If incompatibilities exist, VASP will stop
- VASP - Vienna Ab initio Simulation Package
We would like to show you a description here but the site won’t allow us
- I have question about ZVAL - My Community - Vienna Ab initio Simulation . . .
To fix number of valence electrons, I turned on ZVAL option INCAR is following LSORBIT = TRUE ADDGRID = TURE LPLANE = TRUE Important thing is ZVAL Actually, In POTCAR number of valence electrons of Yb is 8, Fe is 8 and O is 6
- How to change the atomic number of an ion - My Community
I have a question regarding the Flag ZVAL As far as I understood it is the number of valence electrons in the neutral atom I would like to change the atomic number of an atom in my calculations, therfore changing the valence together with the positive charge of the core
- how to read valence and valency in POTCAR files?
Nd POTCAR has 14 valence electrons, Nd_3 POTCAR has 11 valence electrons The valence electrons are found from counting backwards ZVAL from the atomic configuration part So 14 valence electrons for Nd POTCAR are three 4f electrons, one 5d electron, six 5p electrons, two 6s electrons, and two 5s electrons The rest are placed in the core
- bader charges with vasp - UT theoretical chemistry code forum
Since the bond is highly covalent, and the H is much smaller than C, it looks like some of the C charge is being associated with H This would not be a problem if they are considered together The charge transfer to F looks reasonable
- Ionised Adatoms for Slabs - My Community - vasp. at
Therefore, when changing ZVAL in the POTCAR, NELECT will automatically be set by VASP to compensate for the change in nuclear charge In other words, VASP automatically adds as many electrons to the system as it necessary to have an overall neutral cell
- Charged systems - My Community - ww. vasp. at
thank you for reaching out to us on the official VASP forum I had a look at your calculation and tried to run them - at least the Co NELECT=7 calculation The problem is that Co with 7 electrons is an open shell system
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