[Wien] wien - minimization/lapw2
Travis Sefzik
tsefzik at chemistry.ohio-state.edu
Wed Feb 23 14:22:32 CET 2005
hello wien users,
I am still working on minimizing my forces and came up with the
following message
'FERMI' - EFERMI OUT OF ENERGY RANGE
'FERMI' - STOP IN EFI
'FERMI' - ENERGY OF LOWER BOUND : 0.85101
'FERMI' - NUMBER OF STATES AT THE LOWER BOUND : 78.40278
'FERMI' - ENERGY OF UPPER BOUND : 0.85101
'FERMI' - NUMBER OF STATES AT THE UPPER BOUND : 78.42361
'FERMI' - ADD 78.42361
'FERMI' - SOS 0.0000.0000.0000.0000.0000.0000.0000.0000.0000.000
'FERMI' - NOS **************************************************
this appeared after in my fourth cycle of minimization (using all
defaults).
what i have done up to this point is,
initialize (changing TOT to FOR in case.in2_st)
min -j "run -ec .0001 -fc 8"
some other parameters that i have thrown in: Cutoff: -9Ry (lowest
possible ... i've tried), RmtKmax=4.5-6, use FOR (as stated above),
Kpts=9 & 12, Gmax/Gmin checked out ok
thanks,
Travis
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