<div dir="ltr"><div>Dear users,</div><div><br></div><div>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".</div><div>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</div><div><br></div><div><div dir="ltr"><div>&CONTROL<br> calculation = 'scf',<br> prefix = 'nithish',<br> verbosity = 'high'<br> outdir = '/scratch/nithish.k/temp/',<br> pseudo_dir = './',<br> forc_conv_thr = 1.d-5,<br> etot_conv_thr = 1.d-8,<br>/<br><br>&SYSTEM<br> a = 8.6080<br> ibrav = 1<br> nat = 48<br> ntyp = 3<br> ecutwfc = 180<br> ecutrho = 1400<br> occupations = 'smearing'<br> smearing = 'gaussian'<br> degauss = 0.01<br> nbnd = 500<br>/<br><br>&ELECTRONS<br>conv_thr = 1.D-9<br>/<br>&IONS<br>/<br><br>ATOMIC_SPECIES<br>Cu 63.54600 Cu.pbe-dn-kjpaw_psl.1.0.0.UPF<br>O 15.99940 O.pbe-n-kjpaw_psl.1.0.0.UPF<br>Y 88.90585 Y.pbe-spn-kjpaw_psl.1.0.0.UPF<br><br>ATOMIC_POSITIONS (crystal)<br>Cu 0.1153009681 0.1153009681 0.3708947335<br>Cu 0.3708947335 0.1153009681 0.1153009681<br>Cu 0.1153009681 0.3708947335 0.1153009681<br>Y 0.3750000000 0.3750000000 0.3750000000<br>O 0.2330143627 0.2330143627 0.2330143627<br>O -0.0007527148 -0.0007527148 -0.0007527148<br>Cu 0.1242230308 0.1242230308 0.8757670364<br>Cu 0.3750000000 0.1157394267 0.6342605733<br>Cu 0.1157394267 0.3750000000 0.6342605733<br>Cu 0.3750000000 0.3750000000 0.8750000000<br>O 0.2490547408 0.2490547408 0.7521678397<br>O -0.0042101793 -0.0042101793 0.5037855915<br>Cu 0.1157394267 0.6342605733 0.3750000000<br>Cu 0.3750000000 0.6342605733 0.1157394267<br>Cu 0.1242230308 0.8757670364 0.1242230308<br>Cu 0.3750000000 0.8750000000 0.3750000000<br>O 0.2490547408 0.7521678397 0.2490547408<br>O -0.0042101793 0.5037855915 -0.0042101793<br>Cu 0.1213074241 0.6286925759 0.8750000000<br>Cu 0.3791052665 0.6346990319 0.6346990319<br>Cu 0.1213074241 0.8750000000 0.6286925759<br>Cu 0.3750000000 0.8750000000 0.8750000000<br>O 0.2462144085 0.7542101793 0.7542101793<br>O -0.0021678397 0.5009452592 0.5009452592<br>Cu 0.6342605733 0.1157394267 0.3750000000<br>Cu 0.8757670364 0.1242230308 0.1242230308<br>Cu 0.6342605733 0.3750000000 0.1157394267<br>Cu 0.8750000000 0.3750000000 0.3750000000<br>O 0.7521678397 0.2490547408 0.2490547408<br>O 0.5037855915 -0.0042101793 -0.0042101793<br>Cu 0.6286925759 0.1213074241 0.8750000000<br>Cu 0.8750000000 0.1213074241 0.6286925759<br>Cu 0.6346990319 0.3791052665 0.6346990319<br>Cu 0.8750000000 0.3750000000 0.8750000000<br>O 0.7542101793 0.2462144085 0.7542101793<br>O 0.5009452592 -0.0021678397 0.5009452592<br>Cu 0.6346990319 0.6346990319 0.3791052665<br>Cu 0.8750000000 0.6286925759 0.1213074241<br>Cu 0.6286925759 0.8750000000 0.1213074241<br>Cu 0.8750000000 0.8750000000 0.3750000000<br>O 0.7542101793 0.7542101793 0.2462144085<br>O 0.5009452592 0.5009452592 -0.0021678397<br>Cu 0.6257769692 0.6257769692 0.8742329636<br>Cu 0.8742329636 0.6257769692 0.6257769692<br>Cu 0.6257769692 0.8742329636 0.6257769692<br>Cu 0.8750000000 0.8750000000 0.8750000000<br>O 0.7507527148 0.7507527148 0.7507527148<br>O 0.5169856373 0.5169856373 0.5169856373<br>K_POINTS {automatic}<br> 2 2 2 0 0 0<br> <br> HUBBARD atomic<br>U Cu-3d 10<br>U O-2p 9</div><div><br></div><div><br></div><div>The pp.x input file</div><div><br></div><div>&INPUTPP<br> prefix = 'nithish'<br> filplot = 'file.charge' <br> plot_num = 8<br> outdir = '/scratch/nithish.k/temp'<br>/<br><br>&PLOT<br> nfile = 1<br> filepp(1) = 'file.charge' <br> iflag = 3 <br> output_format = 6<br> e1(1) = 1.0, e1(2) = 0.0, e1(3) = 0.0,<br> e2(1) = 0.0, e2(2) = 1.0, e2(3) = 0.0,<br> e3(1) = 0.0, e3(2) = 0.0, e3(3) = 1.0,<br> x0(1) = 0.0, x0(2) = 0.0, x0(3) = 0.0,<br> fileout = 'elf.cube' <br>/</div></div><div class="gmail-yj6qo gmail-ajU"><div id="gmail-:83" class="gmail-ajR" role="button" tabindex="0" aria-label="Show trimmed content" aria-expanded="false"><img class="gmail-ajT" src="https://ssl.gstatic.com/ui/v1/icons/mail/images/cleardot.gif"></div><div class="gmail-ajR" role="button" tabindex="0" aria-label="Show trimmed content" aria-expanded="false">Regards</div><div class="gmail-ajR" role="button" tabindex="0" aria-label="Show trimmed content" aria-expanded="false"><br></div><div class="gmail-ajR" role="button" tabindex="0" aria-label="Show trimmed content" aria-expanded="false">K. Nithish Sriram</div><div class="gmail-ajR" role="button" tabindex="0" aria-label="Show trimmed content" aria-expanded="false">Research Scholar</div><div class="gmail-ajR" role="button" tabindex="0" aria-label="Show trimmed content" aria-expanded="false">Madurai Kamaraj University</div><div class="gmail-ajR" role="button" tabindex="0" aria-label="Show trimmed content" aria-expanded="false">Madurai<br></div></div> </div></div>