[Wien] setrmt_lapw

[John Rundgren]

Dear Prof. Blaha et al.,

Questions about setrmt_lapw:

1) rmt is generated by perl script setrmt_lapw, which takes data from
SRC_nn/nn.f written by Schwarz and Blaha in 1988. Is the underlying
theory described in any publication? 

2) Since "initialize calc." begins from setrmt before setting XC and
before starting "run SCF", I believe that setrmt is based on free-atom
Coulombic potentials together with the crystal structure (so that the MT
spheres do not overlap).

However, another idea is that rmt be determined by the total potential =
Coulombic potential + Madelung's electrostatic potential + XC
interaction. 

Unfortunately, this would mean that setrmt be a part of "run SCF". 

3) For a test I calculate LEED phase shifts (0-300 eV) for TiO2
comparing setrmt with a method using total potential [PRB
68,125405(2003), Surf.Sci.602,1299(2008)]. The Attached diagram shows
that the total scattering cross section depends significantly on the
rmt's.

The diagram is produced using Mattheiss's superposition potential. My
dream is to use SCF potentials for LEED phase shifts.

I am occupied by a write-up on rmt's and SCF potentials, and I would
gratefully listen to your comments on the rmt matter.

Best regards,
John Rundgren
KTH

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