The z-axis positions are not the same. Also, (1/3,2/3,z) is equivalent to
(-2/3,-1/3,z), not (2/3,1/3,z). SG 164 (P-3m1), according to
http://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list, doesn't have
(x,y,z) equivalent to (-x,-y,z). It's equivalent to (-x,-y,-z) and to (y,x,-z).
Sincerely,
Matthew Marcus
On 12/4/2019 1:22 PM, Arles V. Gil Rebaza wrote:
Dear Rodolfo, effectively atoms 2 and 3 have the same x and y positions. In
crystal_sg units, atomic positions are from 0 to 1 (by periodicity). For
example: 0.33333333 = 1 - 0.3333333 = 0.66666666
So, (x,y) atomic position of the Mn and Bi are the same.
Best
Arles V. Gil Rebaza
Instituto de Física La Plata - IFLP
La Plata - Argentina.
El mié., 4 dic. 2019 a las 17:33, Rodolfo Tartaglia (<[email protected]
<mailto:[email protected]>>) escribió:
Dear QE users,
I'm trying to do a scf calculation with the following parameters:
%%%%%%%%%%%%%%%%%%
space_group = 164,
A = 4.63600,
B = 4.63600,
C = 7.6350,
cosAB = -0.5,
cosAC = 0,
cosBC = 0,
ATOMIC_POSITIONS {crystal_sg}
Ca 1.000000 1.000000 1.000000
Mn 0.333333 0.666667 0.6192
Bi 0.666667 0.333333 0.753710
%%%%%%%%%%%%%%%%%%%
and I got the error:
%%%%%%%%%%%%%%%%
task # 0
from check_atoms : error # 1
atoms # 2 and # 3 overlap!
%%%%%%%%%%%%%%%%
The problem is that the atomic positions are the ones that I got from a
Rietveld refinement and when I tried to visualize with xCrysden there weren't
errors. Could anyone help me?
Thank you for your support.
Best,
Rodolfo
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--
Arles V.
_______________________________________________
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_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
