[QE-users] Wrong number of k-points?
Laurens Siemons
laurenssiemons at hotmail.be
Thu Jan 31 10:09:31 CET 2019
Dear QE users,
I'm running a relax calculation and I encountered something that I do not understand in the output file. I used a 2 2 1 1 1 0 Monkhorst-Pack grid in my input file (which is shown below) but the output file tells me I only have 2 k-points:
116 H tau( 116) = ( 3.8845153 0.8033970 -0.3177301 )
117 H tau( 117) = ( 3.8658215 1.2769290 -0.3107519 )
118 H tau( 118) = ( 4.1682098 1.0557090 -0.6030099 )
number of k points= 2
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0833333 -0.0984507), wk = 1.0000000
k( 2) = ( 0.0000000 0.0833333 0.0984507), wk = 1.0000000
Dense grid: 5866317 G-vectors FFT dimensions: ( 180, 160, 480)
Smooth grid: 1484065 G-vectors FFT dimensions: ( 108, 96, 320)
I would expect at least 4 k-point right? The system possesses no symmetry.
Thanks in advance,
Laurens Siemons,
PhD, University of Antwerp
&CONTROL
calculation = 'relax'
restart_mode = 'from_scratch'
prefix = 'a101mpa1'
tprnfor = .true.
pseudo_dir = '/data/antwerpen/204/vsc20442/pseudo/pslibrary.1.0.0/wc/PSEUDOPOTENTIALS'
outdir = '/scratch/antwerpen/204/vsc20442/TMP'
wf_collect = .true.
nstep = 100
/
&SYSTEM
ibrav = 0
A = 3.77449
nat = 118
ntyp = 5
ecutwfc = 60
ecutrho = 600
spline_ps = .true.
/
&ELECTRONS
electron_maxstep = 500
diagonalization = 'david'
conv_thr = 1.0d-10
mixing_beta = 0.70
/
&IONS
ion_dynamics = 'bfgs'
/
ATOMIC_SPECIES
O 15.99900 O.wc-n-kjpaw_psl.1.0.0.UPF
Ti 47.86700 Ti.wc-spn-kjpaw_psl.1.0.0.UPF
H 1.0079 H.wc-kjpaw_psl.1.0.0.UPF
C 12.0107 C.wc-n-kjpaw_psl.1.0.0.UPF
P 30.973761 P.wc-n-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS {crystal}
Ti 0 0.000000 0.026316 0 0 0
Ti 2/3 0.000000 0.026316 0 0 0
Ti 1/3 0.000000 0.026316 0 0 0
Ti 1/6 1/2 0.026316 0 0 0
Ti 1/2 1/2 0.026316 0 0 0
Ti 5/6 1/2 0.026316 0 0 0
Ti 0 0.995856 0.266326
Ti 1/3 0.995856 0.266326
Ti 2/3 0.995856 0.266326
Ti 1/6 0.495856 0.266326
Ti 1/2 0.495856 0.266326
Ti 5/6 0.495856 0.266326
Ti 0 0.989202 0.145250
Ti 1/3 0.989202 0.145250
...
...
...
CELL_PARAMETERS {alat}
0.000000000000000 3.000000000000000 0.000000000000000
1.000000000000000 -0.000000000000000 -2.539341738883929
8.550000000000001 0.000000000000000 0.000000000000000
K_POINTS {automatic}
2 2 1 1 1 0
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