Re: [Wien] STM

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

Re: [Wien] STM

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

Re: [Wien] Nw SCF cycle require for Thermoelectric property using BoltzTrap

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