# Hybrid functional calculation for C in the diamond structure
# in a self-consistent approach
# Dataset 1: ground state calculation with WFK output
# Dataset 2: calculation of the HSE06 first iteration
# Dataset 3: calculation of the HSE06 second iteration
# Dataset 4: calculation of the HSE06 third iteration
#
ndtset 4
gwpara 2
enunit 1
gw_qprange -14 # Compute correction for all the bands
# Dataset1: usual self-consistent ground-state calculation
# Definition of the k-point grid
ngkpt 2 2 2
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-15
nband 14
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
getqps -1
ixc_sigma -428
# Dataset2: Calculation of the 1st HSE06 iteration
optdriver2 4
# Dataset3: Calculation of the 2nd HSE06 iteration
optdriver3 4
getqps3 -1
# Dataset4: Calculation of the 3rd HSE06 iteration
optdriver4 4
getqps4 -1
# Interpolate energies at the end of the sigma run.
# Use k-path specified by nkpath, ndivsm, kptbounds and write energies in gnuplot format.
#
prtebands4 2 # gnuplot format.
einterp4 1 5 0 0 # Star function interpolation with 5 star functions per k-point
ndivsm4 20 # k-path
nkpath4 12
kptbounds4
0. 0. 0.
0.5 0. 0.5
0.5 0.25 0.75
0.375 0.375 0.75
0. 0. 0.
0.5 0.5 0.5
0.625 0.25 0.625
0.5 0.25 0.75
0.5 0.5 0.5
0.375 0.375 0.75
0.625 0.25 0.625
0.5 0. 0.5
# 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 =
#%% t42.out, tolnlines=10, tolabs= 1.1e-3, tolrel= 5.0e-5, fld_options = -medium;
#%% t42o_DS4_INTERP_EBANDS.data, tolnlines=50, tolabs=5.0e-02, tolrel=5.0e-02, fld_options= -ridiculous;
#%% psp_files = 6c.pspnc
#%% [paral_info]
#%% max_nprocs = 6
#%% [extra_info]
#%% authors = F. Bruneval
#%% keywords = GW
#%% description =
#%% Diamond: hybrid functional calculation with the GW code
#%% Self-consistent approach to the HSE06 band structure
#%% based on a unitary transform of a subset of LDA wavefunctions
#%%