Fm3m Space Group

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  1. Fm3m Space Group Meaning
  2. Fm3m Space Group Crystallography

Luckily, ezvasp will automatically determine your kpoints file for a cell given some value for KPPRA, or Kpoints per reciprocal atom. There is a value of KPPRA for which your energies will be converged to within 1 meV. For most metals, this value is around 5000-6000 KPPRA, although it is within the Wolverton mentality to be conservative and safe, and so I personally tend to use around 7500 KPPRA. For some materials, such as oxides, convergence can occur at much lower KPPRA. Run tests to observe what these are.

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Fm3m space group

Fm3m Space Group Meaning

Space

Fm3m Space Group Crystallography

Generally, one can determine Encut by multiplying the greatest ENMAX of the atoms in your POTCAR by 1.25. You can find this ENMAX value by using the line 'grep ENMAX POTCAR' in the directory of your POTCAR. Remember that if you are modeling a system, you must use the exact same INCAR, and therefore the same ENCUT, for all your calculations in the system. If you have one element whose ENCUT dominates the system, such as hard potential Hydrogen (875 eV), but some part of your calculation doesn't include it, your ENCUT for that phase/structure still must be done at Encut = 875.

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