Hi Paolo, The primitive cell of In2O3 (bixibite) containing 40 atoms works well. But I want to consider 80 atom unit cell, for that do I have to assume space_group =221?. Here is my input for the 40 atom primitive cell, &CONTROL calculation = 'relax' , restart_mode = 'from_scratch' , outdir = '/home/user/espresso-5.3.0/ino/' , pseudo_dir = '/home/user/espresso-5.3.0/pseudo/' , prefix = 'inouc' , verbosity = 'high' , / &SYSTEM
A = 10.137, space_group =206, nat = 3, ntyp = 3, ecutwfc = 33, / &ELECTRONS conv_thr = 1.D-6, mixing_beta=0.5 / &IONS / ATOMIC_SPECIES In1 114.81800 In.pbe-dn-kjpaw_psl.0.2.2.UPF In2 114.81800 In.pbe-dn-kjpaw_psl.0.2.2.UPF O1 15.99900 O.pbe-n-kjpaw_psl.0.1.UPF ATOMIC_POSITIONS crystal_sg In1 8b In2 24d 0.4668 O1 0.3905 0.1529 0.3832 K_POINTS automatic 2 2 2 0 0 0 Thanks and Regards, Manu University of Waterloo On Tue, May 31, 2016 at 4:18 PM, Manu Hegde <mhe...@uwaterloo.ca> wrote: > Hi Paolo, > > Thank you very much!. Now it is working without an error!. I got it. > > > Regards, > Manu > > University of Waterloo > > On Tue, May 31, 2016 at 4:12 PM, Paolo Giannozzi <p.gianno...@gmail.com> > wrote: > >> >> O1 x y z >> >> (in newer versions, O1 48f x y z) >> >> *** IN NEWER VERSIONS ***. Your version is not new. >> -- >> 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 >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum@pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum >> > >
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