[QE-users] elf+US not fully implemented

[Paolo Giannozzi]

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'
> /
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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