Dear Prof. Peter and Users,
Still on STM, I have a question regarding case.in3d, please what is the unit of
the start and end value in the case.in3d file? For example, I have a test case
with a vacuum of about 13 Angstrom. What should be my start value (value above
the surface atom) and end valu
Not an expert on the STM, so I could be wrong about some things, but my
comments below.
Still on STM, I have a question regarding case.in3d, please what is
the unit of the start and end value in the case.in3d file? For
example, I have a test case with a vacuum of about 13 Angstrom.
Section 8
No, you do not need to do the full scf. Either one cycle run(sp)_lapw
-i 1 ... or running "x lapw1" after the change with "x kgen" should
suffice as mentioned before:
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg04261.html
Also, I suggest searching the BoltzTraP2 google g
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