Hi Dae, Corrected, it works well. Now I have a problem with SCF calculations. Now I have a problem with total energy and it is showing positive values!!. What is the reason for it?
Regards, Manu On Mon, May 30, 2016 at 10:19 PM, Dae Kwang Jun <[email protected]> wrote: > 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 >> > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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