Dear QE Community,
I ran a self consistent calculation with QE-7.3.1 using the following input:
&CONTROL
calculation = 'scf'
outdir = './'
prefix = 'Br2K'
pseudo_dir = './'
tprnfor = .true.
tstress = .true.
verbosity = ‘high'
/
&SYSTEM
ecutwfc= 180
ecutrho = 750
ibrav = 0
celldm(1)= 20.45
nat = 6
ntyp = 2
occupations = 'smearing'
smearing = 'gauss'
degauss=0.02
lspinorb=.true.
noncolin=.true.
vdw_corr = 'dft-d3',
dftd3_version=4,
dftd3_threebody=.false.
/
&ELECTRONS
conv_thr = 1.0d-10
electron_maxstep = 500
mixing_mode='local-TF'
/
ATOMIC_SPECIES
K 39.098 K.rel-pbe-spn-kjpaw_psl.1.0.0.UPF
Br 79.904 Br.rel-pbe-dn-kjpaw_psl.1.0.0.UPF
CELL_PARAMETERS (alat= 20.45000000)
0.336619648 0.223517680 0.000000000
0.113216294 0.560074311 0.000000000
0.000000000 0.000000000 2.313660000
ATOMIC_POSITIONS (crystal)
K 0.5002685977 0.4998912364 0.6250553296
Br 0.5000964551 -0.0000308156 0.5506101065
Br 0.4999035449 1.0000308156 0.4493898935
K 0.4997314023 0.5001087636 0.3749446704
Br 0.4997086268 1.0001150915 0.3327077817
Br 0.5002913732 -0.0001150915 0.6672922182
K_POINTS (automatic)
20 20 1 0 0 0
Then, I ran pp.x on the following input:
&inputpp
prefix='Br2K',
outdir=‘./',
plot_num=0,
/
&plot
iflag=3,
output_format=6,
fileout='rho.cube',
/
The cube file has the following first few lines:
Cubefile created from PWScf calculation
Contains the selected quantity on a FFT grid
6 0.000000 0.000000 0.000000
75 0.091785 0.060946 0.000000
108 0.021438 0.106051 0.000000
432 0.000000 0.000000 0.109524
19 19.000000 4.601170 8.012210 29.574085
0 0.000000 5.757802 13.739076 26.051758
0 0.000000 3.441343 2.285380 21.262589
19 19.000000 4.597975 8.012246 17.740262
0 0.000000 3.440197 2.285455 15.741851
0 0.000000 5.758948 13.739002 31.572496
The charge zed=19 for K and 35 for Br but here, Br atoms are not read and their
charge is zero.
Is this a bug or an error on my part?
Thanks,
Vahid
Vahid Askarpour
Department of Physics and Atmospheric Science
Dalhousie University
Halifax, NS, CANADA
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