Probably in one space group certain atom positions can change, whereas they
cannot in the other. I suggest that you use Xcrygen or similar to look at
the positions, and also "x nn" and the BVS (if it is a compound) for both
the initial and final struct.
Without knowing more details I suspect that
I also calculated the full relaxation for another structure .
For the space group #167, the energy difference is huge.
But for the space group #194, the difference is smaller than #167's one.
Two structure have same the number of atoms; 28 atoms in the structure file.
I don't understand this
st for WIEN2k users
>To: wien at zeus.theochem.tuwien.ac.at
>Subject: [Wien] volume and atomic position relaxation
>
>Dear all,
>
>Hello.
>I am checking for an equilibrium structure.
>First, I got the volume relaxed data from an experimental structure using
>non-spin polar
Mailing list for WIEN2k users > at>
>> To: wien@zeus.theochem.tuwien.ac.at
>> Subject: [Wien] volume and atomic position relaxation
>>
>> Dear all,
>>
>> Hello.
>> I am checking for an equilibrium structure.
>> First, I got the volume relaxed data from an expe
: Thu, 9 Aug 2018 09:25:17
From: Aaron Jung
Reply-To: A Mailing list for WIEN2k users
To: wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] volume and atomic position relaxation
Dear all,
Hello.
I am checking for an equilibrium structure.
First, I got the volume relaxed data from an experimental
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