[Wien] (no subject)
Sabine Wurmehl
wurmehl at uni-mainz.de
Thu Oct 14 19:04:38 CEST 2004
Dear wien2k-users,
when i do a spinpolarised calculation for my magnetic system the scf stops after a few
cycles with error in lapw1. It was made sure, the broyden mixing factor
is small (0.05), also changing to PRATTmixing did not solve the
problem. EF should be also ok. A non spinpolarised calculation is
successful without any problems. Starting the non spinpolarised
converged calculation again, with spinpolarisation switch does not
help.
thanks and best regards
S. Wurmehl and F. Emmerling
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