With your input the code generates all symmetry-equivalent atoms and discards translationally inequivalent ones, but you have to ensure that the two first numbers are sufficiently close to 1/3 and 2/3. With the following data I do not get any error:
Ca 1.000000 1.000000 1.000000 Mn 0.333333333 0.666666666 0.6192 Bi 0.666666666 0.333333333 0.753710 Your positions seem to correspond to Wyckoff positions 1a, 2d, 2d, respectively. Do they? If so, a better input is Ca 1a Mn 2d 0.6192 Bi 2d 0.753710 The atomic positions in the latter case are not the same of the former case but they might correspond to the same structure Paolo On Wed, Dec 4, 2019 at 9:33 PM Rodolfo Tartaglia < [email protected]> wrote: > 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 -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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