[QE-users] error in Electron localization function and charge density minus superposition of atomic densities

[LEUNG Clarence]

Dear QE Users,

I want to calculate the elf and Difference charge density by pp.x in QE6.3. PAW was used. The problem is no 3D xsf file generate after pp calculation. The output is

     Calling punch_plot, plot_num =   8
     Message from routine do_elf:
     elf + US not fully implemented
     Writing data to file  unit.dat
     Message from routine chdens:
     namelist plot not found or invalid, exiting

The pp.x input file as follows, for elf

&INPUTPP
  outdir=' ',
  prefix='unit',
  plot_num = 8 ,
  filplot='unit.dat',
/
&PLOT
   nfile=1,
   iflag=3,
   output_format=5,
   fileout='unit-elf.xsf'
   weight(1)=1.0,
   filepp(1)='unit.dat',

for dcd:

&INPUTPP
  outdir=' ',
  prefix='unit',
  plot_num = 9 ,
  filplot='unit.dat',
/
&PLOT
   nfile=1,
   iflag=3,
   output_format=5,
   fileout='unit-elf.xsf'
   weight(1)=1.0,
   filepp(1)='unit.dat',

The scf input:


&CONTROL
  calculation='scf',
  outdir=',
  prefix='unit',
  pseudo_dir='/home/qeuser/SSSP_acc_PBE',
  nstep = 200 ,
  wf_collect = .true. ,
  verbosity='low',
  max_seconds = 320000 ,
  etot_conv_thr = 3.5D-7 ,
  forc_conv_thr = 4.0D-5 ,
/

&SYSTEM
  ibrav=4,
  celldm(1)=6.1056673139d0, celldm(3)=1.3983466317d0,
  nat=5,
  ntyp=3,
  ecutwfc=50,
  ecutrho=400,
  input_dft='PBE',
  occupations='smearing',
  smearing = 'gaussian' ,
  degauss = 0.005 ,
  nspin = 2 ,
  starting_magnetization(1) = 0.5 ,
  lda_plus_u = .true. ,
  Hubbard_U(1) = 3.32 ,
  vdw_corr = 'DFT-D3' ,
/

&ELECTRONS
  conv_thr=1d-07,
  mixing_beta=0.7d0,
  mixing_mode ='local-TF',
  electron_maxstep = 500 ,

/
&IONS
/
&CELL
/
ATOMIC_SPECIES
  Co 58.933200d0 Co.pbe-n-kjpaw_psl.0.2.3.UPF
  H 1.007940d0 H.pbe-kjpaw_psl.1.0.0.UPF
  O 15.999400d0 O.pbe-n-kjpaw_psl.1.0.0.UPF

ATOMIC_POSITIONS {crystal}
  Co  -0.0000278301d0  -0.0000291088d0   0.0000001140d0
   O   0.6666660000d0   0.3333330000d0   0.7693330000d0
   O   0.3316909260d0   0.6658497881d0   0.2306671516d0
   H   0.6650226668d0   0.3325207134d0   0.5536126616d0
   H   0.3333330000d0   0.6666600000d0   0.4463870000d0

K_POINTS {automatic}
  5 5 5 0 0 0

Thanks.
Clarence
Postdoctoral fellow
City University of Hong Kong

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