On 31.03.2016 15:04, lateef mustapha wrote: > Dear QE Users, I just successfully generated the k points for plotting the > band structure of a wurzite structure. The crystal direction of the > calculated are approximated and I guess that was the reason why my band > dispersion were fairly distorted. Any advice ? Dear Lateef Mustapha!
It seems to me that you have calculated dispersion of not cubic boron nitride (which has wurtzite structure) but rather that of hexagonal BN M. V. Kondrin High Pressure Physics Institute RAS > see Input file below > > Reading 16 bands at 91 k-points > Range: -9.1640 28.7880eV Emin, Emax > -9.164 28.788 > high-symmetry point: 0.0000 0.0000 0.0000 x coordinate 0.0000 > high-symmetry point: 0.0000 0.0000 0.3019 x coordinate 0.3019 > high-symmetry point: 0.4993 0.2883 0.3019 x coordinate 0.8784 > high-symmetry point: 0.4993 0.2883 0.0000 x coordinate 1.1803 > high-symmetry point: 0.0000 0.0000 0.0000 x coordinate 1.7569 > high-symmetry point: 0.2996 0.5189 0.0000 x coordinate 2.3561 > high-symmetry point: 0.2996 0.5189 0.3019 x coordinate 2.6580 > > &CONTROL > restart_mode = 'from_scratch' > tstress = .TRUE., > tprnfor = .TRUE. , > calculation = 'bands' > pseudo_dir = '/home/musty/esp/pseudo/PW91' > prefix = 'BN' > / > &SYSTEM > ibrav = 4, > celldm(1) = 4.82, > celldm(3) = 1.65, > occupations='smearing' , > smearing='mp', > nat = 4, > ntyp = 2, > nbnd = 16, > degauss=0.06, > ecutwfc = 65, > ecutrho = 200, > / > &ELECTRONS > diagonalization='david' > mixing_mode = 'plain' > mixing_beta = 0.7 > conv_thr = 1.0d-8 > / > ATOMIC_SPECIES > B 10.811 > N 14.001 > > CELL_PARAMETERS (alat= 4.82000000) > 1.001361289 0.000000000 0.000000000 > -0.500680645 0.867204315 0.000000000 > 0.000000000 0.000000000 1.656271159 > > ATOMIC_POSITIONS (crystal) > B 0.000000000 0.000000000 0.000317468 > B 0.666666700 0.333333300 0.500317468 > N 0.000000000 0.000000000 0.374682532 > N 0.666666700 0.333333300 0.874682532 > > K_POINTS crystal_b > 7 > 0.0 0.0 0.0 10 > 0.0 0.0 0.5 20 > 0.5 0.0 0.5 10 > 0.5 0.0 0.0 20 > 0.0 0.0 0.0 20 > 0.3 0.3 0.0 10 > 0.3 0.3 0.5 1 > > Mustapha L.O > Graduate Student, University of Ibadan. Nigeria > _______________________________________________ > 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
