Dear all, I tried to generated a ELF plot of Ta using pp.x and have got the ELF plot. However, I noticed that the output of the pp.x run contains the following information: ----------------------------------- Message from routine do_elf: elf + US not fully implemented
For clarification I searched in the mail list. I understood this is because of the usage of US and NC potentials. So instead of these potentials I used PAW, with this also I am getting above message. Please help me in that, these are my input files. Scf.in &CONTROL calculation = 'scf' etot_conv_thr = 1.00000e-05 forc_conv_thr = 1.00000e-04 outdir = './Ta/' prefix = 'Ta' pseudo_dir = '.' tprnfor = .true. tstress = .true. verbosity = 'high' wf_collect = .true. / &SYSTEM degauss = 0.015 ecutrho = 500 ecutwfc = 60 ibrav = 0 nat = 1 ntyp = 1 occupations = 'smearing' smearing = "methfessel-paxton" / &ELECTRONS conv_thr = 1.00000e-12 mixing_beta = 4.00000e-01 mixing_mode = 'local-TF' / ATOMIC_SPECIES Ta 180.94790 Ta.pbesol-spfn-kjpaw_psl.1.0.0.UPF ATOMIC_POSITIONS crystal Ta 0.0000000000 0.0000000000 0.0000000000 K_POINTS automatic 8 8 8 0 0 0 CELL_PARAMETERS angstrom 2.824556613 0.000001067 0.000000000 -0.941517865 2.663018691 0.000000000 -0.941519374 -1.331509879 2.306238980 pp.in &INPUTPP outdir = './Ta/' prefix = 'Ta' plot_num = 8 filplot = 'Ta_elf' / &PLOT nfile = 1 iflag = 3 output_format = 6 fileout = 'Ta_elf.cube' / _______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
