[Wien] *dn files created and read in paramagnetic calculation

backes at th.physik.uni-frankfurt.de backes at th.physik.uni-frankfurt.de
Wed Jan 22 18:07:20 CET 2014


Dear all,

I noticed that for paramagnetic calculations with orthorhombic unit cell
and sometimes also for tetragonal unit cell Wien2k seems to work with
Spin-down files.

I use Wien2k v.13, example system is orthorhombic FeSe,
nonmagnetic/nonspinpolarized calculation. All values initialized to the
default ones  in init_lapw.
Then the following files are also created and also accessed in the *.def
files:

FeSe.rspdn
FeSe.vspdn
FeSe.vspdn_st
FeSe.vectordn
FeSe.energydn
FeSe.clmdn

All of them are empty except FeSe.rspdn and FeSe.vspdn_st which are
identical to their 'up' equivalent.
The selfconsistency cycle runs without problems and one never notices this
fact. If I run 'x lapwdm' (I need to get rot/symm. matrices) I get

forrtl: severe (24): end-of-file during read, unit 51, file FeSe.energydn

Why is Wien2k trying to create and read spin-down files in this calculation?

best regards,
Steffen Backes



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