The correct calculation of the ELF with ultrasoft pseudopotentials or
with PAW requires to compute the contribution from augmentation charges.
The calculation of such contribution is not straightforward. One can
simply ignore it and be aware of the fact that something is missing in
the core region.
Paolo
On 30/05/2022 04:22, Avula Indu via users wrote:
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 [email protected]
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--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
_______________________________________________
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 [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
