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]>) 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 > _______________________________________________ > 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 -- Arles V.
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