Dear users,
Can someone suggest to me papers in which they have used Quantum ESPRESSO
to calculate ELF and bader charge analysis. I am a little confused, I have
seen papers on ELF calculated using other softwares, in which there is a
smooth gradient between two atoms which is absent in my case. Also, the
warning message in the output of pp.x scares me "US+ELF not fully
implemented".
I am also attaching the ELF image produced using this input. I am attaching
the input file for SCF calculation and post-processing calculation. I have
attached the ELF image generated using QE with previous mail
&CONTROL
calculation = 'scf',
prefix = 'nithish',
verbosity = 'high'
outdir = '/scratch/nithish.k/temp/',
pseudo_dir = './',
forc_conv_thr = 1.d-5,
etot_conv_thr = 1.d-8,
/
&SYSTEM
a = 8.6080
ibrav = 1
nat = 48
ntyp = 3
ecutwfc = 180
ecutrho = 1400
occupations = 'smearing'
smearing = 'gaussian'
degauss = 0.01
nbnd = 500
/
&ELECTRONS
conv_thr = 1.D-9
/
&IONS
/
ATOMIC_SPECIES
Cu 63.54600 Cu.pbe-dn-kjpaw_psl.1.0.0.UPF
O 15.99940 O.pbe-n-kjpaw_psl.1.0.0.UPF
Y 88.90585 Y.pbe-spn-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS (crystal)
Cu 0.1153009681 0.1153009681 0.3708947335
Cu 0.3708947335 0.1153009681 0.1153009681
Cu 0.1153009681 0.3708947335 0.1153009681
Y 0.3750000000 0.3750000000 0.3750000000
O 0.2330143627 0.2330143627 0.2330143627
O -0.0007527148 -0.0007527148 -0.0007527148
Cu 0.1242230308 0.1242230308 0.8757670364
Cu 0.3750000000 0.1157394267 0.6342605733
Cu 0.1157394267 0.3750000000 0.6342605733
Cu 0.3750000000 0.3750000000 0.8750000000
O 0.2490547408 0.2490547408 0.7521678397
O -0.0042101793 -0.0042101793 0.5037855915
Cu 0.1157394267 0.6342605733 0.3750000000
Cu 0.3750000000 0.6342605733 0.1157394267
Cu 0.1242230308 0.8757670364 0.1242230308
Cu 0.3750000000 0.8750000000 0.3750000000
O 0.2490547408 0.7521678397 0.2490547408
O -0.0042101793 0.5037855915 -0.0042101793
Cu 0.1213074241 0.6286925759 0.8750000000
Cu 0.3791052665 0.6346990319 0.6346990319
Cu 0.1213074241 0.8750000000 0.6286925759
Cu 0.3750000000 0.8750000000 0.8750000000
O 0.2462144085 0.7542101793 0.7542101793
O -0.0021678397 0.5009452592 0.5009452592
Cu 0.6342605733 0.1157394267 0.3750000000
Cu 0.8757670364 0.1242230308 0.1242230308
Cu 0.6342605733 0.3750000000 0.1157394267
Cu 0.8750000000 0.3750000000 0.3750000000
O 0.7521678397 0.2490547408 0.2490547408
O 0.5037855915 -0.0042101793 -0.0042101793
Cu 0.6286925759 0.1213074241 0.8750000000
Cu 0.8750000000 0.1213074241 0.6286925759
Cu 0.6346990319 0.3791052665 0.6346990319
Cu 0.8750000000 0.3750000000 0.8750000000
O 0.7542101793 0.2462144085 0.7542101793
O 0.5009452592 -0.0021678397 0.5009452592
Cu 0.6346990319 0.6346990319 0.3791052665
Cu 0.8750000000 0.6286925759 0.1213074241
Cu 0.6286925759 0.8750000000 0.1213074241
Cu 0.8750000000 0.8750000000 0.3750000000
O 0.7542101793 0.7542101793 0.2462144085
O 0.5009452592 0.5009452592 -0.0021678397
Cu 0.6257769692 0.6257769692 0.8742329636
Cu 0.8742329636 0.6257769692 0.6257769692
Cu 0.6257769692 0.8742329636 0.6257769692
Cu 0.8750000000 0.8750000000 0.8750000000
O 0.7507527148 0.7507527148 0.7507527148
O 0.5169856373 0.5169856373 0.5169856373
K_POINTS {automatic}
2 2 2 0 0 0
HUBBARD atomic
U Cu-3d 10
U O-2p 9
The pp.x input file
&INPUTPP
prefix = 'nithish'
filplot = 'file.charge'
plot_num = 8
outdir = '/scratch/nithish.k/temp'
/
&PLOT
nfile = 1
filepp(1) = 'file.charge'
iflag = 3
output_format = 6
e1(1) = 1.0, e1(2) = 0.0, e1(3) = 0.0,
e2(1) = 0.0, e2(2) = 1.0, e2(3) = 0.0,
e3(1) = 0.0, e3(2) = 0.0, e3(3) = 1.0,
x0(1) = 0.0, x0(2) = 0.0, x0(3) = 0.0,
fileout = 'elf.cube'
/
Regards
K. Nithish Sriram
Research Scholar
Madurai Kamaraj University
Madurai
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