[QE-users] Environ/e-fermi

[Fariba Nazari]

​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?
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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