Dear Paolo, Thank you very much for your feedback. I just realized that there was an error in my input file and after I’ve fixed it the structure is generated just as expected. The generation of Wyckoff positions are working perfectly.
Best regards, Giovani Rech > On 14 Apr 2019, at 17:00, Paolo Giannozzi <[email protected]> wrote: > > Wyckoff positions that can be generated by (x,y,z) are never explicitly > listed; the code recognizes that tau was not set to anything, sets it to > (x,y,z). Could you please provide the input that doesn't work and the one > that does? > > Paolo > >> On Sun, Apr 14, 2019 at 5:33 PM Giovani Rech <[email protected]> wrote: > >> >> I’ve been trying to construct a crystalline structure of symmetry C2/c, >> unique axis b, space group 15. The atoms lie in the 8f Wyckoff positions >> (http://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=15&gua=b). >> I tried using >> >>> Space_group = 15 >>> Uniqueb = .true. >> >> And assigning the atoms sites as instructed by the manual >> >>> ATOMIC_POSITIONS crystal_sg >>> F 8f 0.285000000 0.31700000 0.099700000 >> >> However, the programs fails and can’t find the Wyckoff site to generate the >> entire structure for this symmetry. In fact, when inspecting the wypos.f90 >> module (around line 1048) I noticed that this site specifically was not >> implemented, so if anyone else is facing the same problem, this might be >> cause. >> >> I believe that the problem could be corrected by adding >> >>> ELSEIF (TRIM(wp)=='8f') THEN >>> tau(1)=inp(1) >>> tau(2)=inp(2) >>> tau(3)=inp(3) >> >> In the wypos_15 subroutine (but I’m not sure, correct me if I’m wrong). For >> the time being, I circumvented the problem by using ibrav=-12 and explicitly >> assigning each atomic position. >> >> Best regards, >> >> Giovani Rech >> Universidade de Caxias do Sul >> Caxias do Sul - RS, Brasil >> _______________________________________________ >> 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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