It seems you still do not know what the nn error is telling you.
How much is the nearest neighbour distance reduced when you reduce from the
initial structure the volume by 15 % and afterwards c/a by 9%
(My guess would be more than 10%)
(in addition what happens if you shift the atom with the
>
> Thank you Prof. Gerhard and Lyudmila
> Please see my additional information (some additional queries are there):
>
>
> what switches do you usually use when you run a LDA+U calculation ?
>>
> min -j "runsp_c_lapw -orb -I -fc 1.0 -i 90 "
>
>
>> why don't you use them here if you like to do a
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