[QE-users] Environ/e-fermi

[Lorenzo Paulatto]

On Sun, 9 Dec 2018, 16:09 Fariba Nazari <nazari at iasbs.ac.ir wrote:

> ​Dear All,
> hi,
> I run the scf and nscf calculation for the following input with – environ.
> The fermi energy of the scf calcultion is almost 2 times of the nscf with
> --environ.
> Would you please let me know the diference?
>

Hello,
The Fermi energy is not a quantity but a reference energy. Saying that it
changes by a factor two makes no sense. I.e. If it is 0.001 eV in one case
and 0.002 eV in the other, it may change by a factor two, but it does not
change much. Kind regards


regards
> Fariba
> IASBS
>
> &CONTROL
>   calculation  = 'nscf',
>   pseudo_dir   ='./pseudo',
>   outdir       ='./tmp',
>   verbosity='high'
> /
> &SYSTEM
>   ibrav     = 4,
>   celldm(1) = 4.645529021379931,
>   celldm(2) = 0.8660254039599369,
>   celldm(3) = 5.700325732899023,
>   nat       = 2,
>   ntyp      = 1,
>   ecutwfc   = 40.0,
>   ecutrho   = 400.0,
>   occupations = "smearing",
>   degauss     = 0.001,
> /
> &ELECTRONS
>   conv_thr    = 1.D-7,
>   mixing_beta = 0.7D0,
> /
> ATOMIC_SPECIES
> C  12.0107      C.pbe-n-rrkjus_psl.0.1.UPF
> ATOMIC_POSITIONS (angstrom)
>  C        0.000000000   0.000000000   7.000000000
>  C        0.000000000   1.417972260   7.000000000
> K_POINTS  {automatic}
> 18  18  1  0 0 0
> ~
> &ENVIRON
>    !
>    verbose = 0
>    environ_thr = 1.d0
>    environ_type = 'input'
>    env_surface_tension = 0.D0
>    env_pressure = 0.D0
>    env_electrostatic = .true.
>     env_static_permittivity =1
>    !
>  /
>  &BOUNDARY
>    !
>    solvent_mode = 'full'
>    !
>  /
>  &ELECTROSTATIC
>    !
>    pbc_correction = 'parabolic'
>    pbc_dim = 2
>    pbc_axis = 3
>    tol = 5.D-13
>    !
>  /
>
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