This syntax is also accepted: Mn 1/3 2/3 0.6192 Bi 2/3 1/3 0.753710 On Thu, Dec 5, 2019 at 8:16 AM Paolo Giannozzi <[email protected]> wrote:
> 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 > > -- 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
_______________________________________________ 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
