Since, VASP counts the semi-core states and d-states as valence electrons, although these states do not contribute to the screening, the values reported by VASP are often incorrect. In principle, however, the Thomas-Fermi screening length depends on the valence electron density VASP determines this parameter from the number of valence electrons (read from the POTCAR file) and the volume and writes the corresponding value to the OUTCAR file: ![]() The Thomas-Fermi screening length k TF is specified by means of the HFSCREEN tag.įor typical semiconductors, a Thomas-Fermi screening length of about 1.8 Å -1 yields reasonable band gaps. the decomposition of the exchange operator (in a range separated hybrid functional) into a short range and a long range part will be based on Thomas-Fermi screening. Description: LTHOMAS selects a decomposition of the exchange functional based on Thomas-Fermi screening. At that 0, the kinetic energy of the electron Ekin 3 8 mec 2Y 3 5 EF, (22) and the screening length L EF 6pie2ne.
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