[QE-users] ELF calculation using QE 7.1 - reg

[Nithish Sriram MKU-SCHOLAR]

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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