I don't think you need to specify "ibrav" (the code should selecvt the proper one), but you need to specify celldm(2) and celldm(3).
Paolo On Thu, Oct 13, 2016 at 2:39 PM, Tsung-Lung Li <[email protected]> wrote: > Dear QE Friends: > > I encounter a problem with the space_group option. A part of my QE input is > attached at the end of this message. > > The crystal I am working on has symmetry "C 1 2/c 1" (as suggested by the > cif file from which I take the structure data). > > Suggested by the following two webpages, I set "space_group = 15". > http://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=15&gua=b > http://img.chem.ucl.ac.uk/sgp/large/015ay1.htm > > Because the unique axis is along b in my problem, > I take "ibrav = -12" (monoclinic). > > Running QE, I got the following error message. > > Error in routine input (1): > Input ibrav not compatible with space group number > > There is not much information about space_group option in QE manual. > Could ould you please point out what is wrong with the input? > > Thbak you. > > Tsung-Lung Li > > --------------------------------------------------- > &system > ibrav = -12 > celldm(1) = 11.86181088389489 ! bohr > ntyp = 4 > nat = 7 > space_group = 15 > uniqueb = .true. > origin_choice = 1 > .... > / > > ATOMIC_SPECIES > Ca 40.0780000000 Ca_pbe_v1.uspp.F.UPF > S 32.0650000000 S_pbe_v1.2.uspp.F.UPF > O 15.9994000000 O.pbe-n-kjpaw_psl.0.1.UPF > H 1.0079000000 H.pbe-rrkjus_psl.0.1.UPF > > ATOMIC_POSITIONS crystal_sg > Ca 0.00000 0.17050 0.25000 > S 0.00000 0.32727 0.75000 > O 0.08319 0.27218 0.59103 > O 0.19997 0.38195 0.91298 > O -0.20823 0.06826 -0.07831 > H -0.25800 0.08700 -0.23400 > H -0.24400 0.02000 -0.07700 > > -- > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- 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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