Dear Manu Hedge, I think that you are using Wyckoff positions. If you are using Wyckoff positions, I think you should use the space_group and change the crystal option in ATOMIC_POSITIONS to crystal_sg.
Sincerely, Dae Kwang Jun On Tue, May 31, 2016 at 10:41 AM, Manu Hegde <[email protected]> wrote: > Hello QE Users, > > I am trying to calculate band structure of bixbite indium oxide., but it > is giving wrong symmetry operation, saying no symmetry found. Could anyone > help me to overcome from this problem?. Here is my input data, > > &CONTROL > calculation = 'scf' , > 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 > ibrav = 3, > A = 10.117, > nat = 3, > ntyp = 3, > ecutwfc = 50, > / > &ELECTRONS > conv_thr = 1.D-6, > / > > ATOMIC_SPECIES > In1 114.81800 In.pbe-d-rrkjus.UPF > In2 114.81800 In.pbe-d-rrkjus.UPF > O1 15.99900 O.pbe-rrkjus.UPF > ATOMIC_POSITIONS crystal > In1 0.250 0.250 0.250 > In2 0.467 0.000 0.255 > O1 0.391 0.154 0.382 > K_POINTS automatic > 6 6 6 0 0 0 > > Thanks and Regards, > > Manu Hegde > University of Waterloo > Canada > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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