Dear Mustapha,
Adding to the comment of M V Kondrin, some comments: I also do not
understand why you no longer have the exact hexagonal symmetry laterally;
further, ecutrho => 4 * ecutwfc, otherwise you might get some nasty
effects (your input does not reveal which pseudo potentials/PAW data sets
you were employing); why using the cold smearing if the system would
probably be semi-conducting or even insulating; and the k point with high
symmetry would actually be (1/3,1/3,0), not (0.3,0.3,0).
Greetings from Paris,
apsi
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
Ari Paavo Seitsonen / [email protected] / http://www.iki.fi/~apsi/
Ecole Normale Supérieure (ENS), Département de Chimie, Paris
Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935
On Thu, 31 Mar 2016, 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 ?
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
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