[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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