A positive total energy is a clear signal of an incorrect structure. Positive values for Kohn-Sham eigenvalues mean nothing
Paolo On Tue, May 31, 2016 at 8:00 PM, Manu Hegde <mhe...@uwaterloo.ca> wrote: > 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 <jdaekw...@gmail.com> 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 <mhe...@uwaterloo.ca> 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 >>> Pw_forum@pwscf.org >>> http://pwscf.org/mailman/listinfo/pw_forum >> >> >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum@pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > 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 _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum