mirror of https://github.com/abinit/abinit.git
86 lines
2.7 KiB
Plaintext
86 lines
2.7 KiB
Plaintext
# Hybrid functional calculation for C in the diamond structure.
|
|
# The fraction of Fock exchange in HSE06 is adjusted by `hyb_mixing_sr'.
|
|
# Dataset 1: ground state calculation with WFK output
|
|
# Dataset 2: calculation of the one-shot HSE using the default mixing.
|
|
# Dataset 3: calculation of the one-shot HSE with a varied mixing parameter.
|
|
#
|
|
ndtset 3
|
|
gwpara 2
|
|
enunit 1
|
|
gw_qprange -14 # Compute correction for all the bands
|
|
symsigma 0
|
|
|
|
# Dataset1: usual self-consistent ground-state calculation
|
|
# Definition of the k-point grid
|
|
ngkpt 4 4 4
|
|
nshiftk 1
|
|
shiftk 0.0 0.0 0.0 # This grid contains the Gamma point
|
|
tolvrs 1.0d-15
|
|
nband 8
|
|
istwfk *1 # Option needed for Gamma
|
|
|
|
|
|
# Common to all hybrid calculations
|
|
getwfk1 0
|
|
getwfk 1 # Obtain WFK file from previous dataset
|
|
ecutwfn 11.5 # Planewaves to be used to represent the wavefunctions
|
|
ecutsigx 11.5 # Planewaves to be used to represent the exchange operator
|
|
gwcalctyp 25
|
|
ixc_sigma -428
|
|
|
|
# Dataset2: Calculation of the HSE06 with the default mixing (0.25).
|
|
optdriver2 4
|
|
|
|
# Dataset3: Calculation with the Fock mixing of 0.35.
|
|
optdriver3 4
|
|
hyb_mixing_sr3 0.35 # To define the fraction of Fock exchange in HSE
|
|
|
|
|
|
# Definition of the unit cell: fcc
|
|
acell 3*6.7406530878521345 #Same parameters as Shiskin
|
|
rprim 0.0 0.5 0.5 #FCC primitive vectors (to be scaled by acell)
|
|
0.5 0.0 0.5
|
|
0.5 0.5 0.0
|
|
|
|
# Definition of the atom types
|
|
ntypat 1
|
|
znucl 6
|
|
|
|
# Definition of the atoms
|
|
natom 2 # There are two atoms
|
|
typat 1 1
|
|
xred # Reduced coordinate of atoms
|
|
0.0 0.0 0.0
|
|
0.25 0.25 0.25
|
|
|
|
# Definition of the planewave basis set (at convergence 16 Rydberg 8 Hartree)
|
|
ecut 12.0 # Maximal kinetic energy cut-off, in Hartree
|
|
|
|
# Definition of the SCF procedure
|
|
nstep 250 # Maximal number of SCF cycles
|
|
diemac 12.0 # Although this is not mandatory, it is worth to
|
|
# precondition the SCF cycle. The model dielectric
|
|
# function used as the standard preconditioner
|
|
# is described in the "dielng" input variable section.
|
|
# Here, we follow the prescription for bulk silicon.
|
|
|
|
|
|
pp_dirpath "$ABI_PSPDIR"
|
|
pseudos "PseudosTM_pwteter/6c.pspnc"
|
|
|
|
#%%<BEGIN TEST_INFO>
|
|
#%% [setup]
|
|
#%% executable = abinit
|
|
#%% [files]
|
|
#%% files_to_test =
|
|
#%% t43.abo, tolnlines= 10, tolabs= 1.5e-3, tolrel= 1.0e-4, fld_options = -medium
|
|
#%% [paral_info]
|
|
#%% max_nprocs = 6
|
|
#%% [extra_info]
|
|
#%% authors = W. Chen, F. Bruneval
|
|
#%% keywords = GW
|
|
#%% description =
|
|
#%% Diamond: hybrid functional calculation HSE with the GW code.
|
|
#%% The Fock exchange mixing parameter is tunable.
|
|
#%%<END TEST_INFO>
|