[QE-users] Environ/e-fermi

[Francesco Nattino]

Dear Fariba,

  in order to use Environ in a nscf calculation, make sure you set 
environ_restart = .true. in the ENVIRON namelist.

Best regards,

Francesco Nattino,

EPFL

On 12/9/18 20:58, Lorenzo Paulatto wrote:
>
> On Sun, 9 Dec 2018, 16:09 Fariba Nazari <nazari at iasbs.ac.ir 
> <mailto: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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