[Wien] Error for sphere overlapping

B Tankhilsaihan tankhilaa at yahoo.com
Thu May 28 12:39:37 CEST 2015


Hello Dear Wien2k usersI am running calculation of minimization on Wien2k_13.01. I faced with error that caused by sphere overlapping due to atomic movement.My structure is LiFePO4 and I chose Rmt as followingLi-0.88Fe-2.0P-1.66O-1.21Then how can i solve this error?Can I decrease these values more?

Thanks in advance
Regards Tankhilaa
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