# hybrid functional calculation for C in the diamond structure
# with a perturbative approach
# Dataset 1: ground state calculation with WFK output
# Dataset 2: calculation of the HSE06 band gap
# Dataset 3: calculation of the PBE0 band gap
# Dataset 4: calculation of the B3LYP band gap
#
ndtset 4
gwpara 2
enunit 1
# Dataset1: usual self-consistent ground-state calculation
# Definition of the k-point grid
ngkpt 4 4 4
nshiftk 4
shiftk 0.0 0.0 0.0 # This grid contains the Gamma point
0.0 0.5 0.5
0.5 0.0 0.5
0.5 0.5 0.0
tolvrs 1.0d-10
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
nkptgw 1
bdgw 1 8
kptgw 0.0 0.0 0.0
symsigma 1
# Dataset2: Calculation of the HSE06 band gap
optdriver2 4
gwcalctyp2 15
ixc_sigma2 -428 # HSE06
# Dataset3: Calculation of the PBE0 band gap
optdriver3 4
gwcalctyp3 15
ixc_sigma3 -406 # PBE0
# Dataset4: Calculation of the B3LYP band gap
optdriver4 4
gwcalctyp4 15
ixc_sigma4 -402 # B3LYP
# 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.
## After modifying the following section, one might need to regenerate the pickle database with runtests.py -r
#%%
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test =
#%% t41.out, tolnlines = 18, tolabs = 1.1e-3, tolrel = 3.0e-3, fld_options = -medium
#%% psp_files = 6c.pspnc
#%% [paral_info]
#%% max_nprocs = 19
#%% [extra_info]
#%% authors = F. Bruneval
#%% keywords = GW
#%% description =
#%% Diamond: hybrid functional calculation with the GW code
#%% Perturbative approach to the HSE06, PBE0, and B3LYP band gaps
#%% HSE06 and PBE0 tests temporarily disabled, waiting for the next version of the libxc)
#%%