Hello everybody,
just to be sure, which units are used for TAU (and TAUW) in r2v file output
from lapw0?
According to UG, the units for energy density should be Ryd/bohr^3? Also,
does ATU/ANG flag in in5 file in any way change units if r2v file with
TAU(-TAUW) data is passed to lapw5 as input in
Hello all,
I am running simple supercell calculations of MgH2 with H vacancies. The
purpose of these calculations is to obtain changes in optical properties
due to existence of H vacancies in this system. Since obtaining the proper
energy gap is essential, I have tried both scissor shift and mBJ
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