[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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