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 <[email protected]
<mailto:[email protected]> 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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