[QE-users] elf+US not fully implemented

Avula Indu induavula at iitkgp.ac.in
Mon May 30 04:22:48 CEST 2022


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' 
/


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