[Wien] error in lapw0 with mini
军 易
yzu_8147 at yahoo.com.cn
Mon Jun 27 03:29:06 CEST 2005
Dir Sir:
I'm running a minimization of atomic positions within a 28-atom in supercell. I used -fc 1.0 for run_lapw and force tolerance 2.0 for PORT.After several struct changes, An error in lapw0 appears,
the error message as follows:
error in lapw0
ROTDEF no symmetry operation found
ROTDEF 11 25
ROTDEF POS(JATOM)=0.250001 0.000000 0.7500000
ROTDEF POS(JATOM)=0.249999 1.0000000 0.0000000
Does anyone know what happened to my optimization?What steps should I take?
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