[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
More information about the Wien
mailing list