# Crystalline silicon
# Calculation of the GW correction to the direct band gap in Gamma
# Dataset 1: ground state calculation
# Dataset 2: calculation of the WFK file
# Dataset 3: calculation of the screening (epsilon^-1 matrix for W)
# Dataset 4: calculation of the Self-Energy matrix elements (GW corrections)
ndtset 4
gwpara 1
ngkpt 4 4 4 # Density of k points
# Dataset1: usual self-consistent ground-state calculation
# Definition of the k-point grid
nkpt1 10
nshiftk1 4
shiftk1 0.5 0.5 0.5 # This grid is the most economical
0.5 0.0 0.0
0.0 0.5 0.0
0.0 0.0 0.5
prtden1 1 # Print out density
# Common to all GW calculations.
nkpt 19 # A set of 19 k-points containing Gamma
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
istwfk *1 # Option needed for Gamma
# Dataset2: calculation of WFK file
# Definition of k-points
iscf2 -2 # Non self-consistent calculation
getden2 -1 # Read previous density file
nband2 17
nbdbuf2 5
# Dataset3: Calculation of the screening (epsilon^-1 matrix)
optdriver3 3 # Screening calculation
getwfk3 -1 # Obtain WFK file from previous dataset
nband3 12 # Bands to be used in the screening calculation
ecutwfn3 4.5 # Planewaves to be used to represent the wavefunctions
ecuteps3 3.0 # Dimension of the screening matrix
ppmfrq3 16.7 eV # Imaginary frequency where to calculate the screening
inclvkb 0
# Dataset4: Calculation of the Self-Energy matrix elements (GW corrections)
optdriver4 4 # Self-Energy calculation
getwfk4 -2 # Obtain WFK file from dataset 1
getscr4 -1 # Obtain SCR file from previous dataset
nband4 12 # Bands to be used in the Self-Energy calculation
ecutwfn4 4.5 # Planewaves to be used to represent the wavefunctions
ecutsigx4 2.0 # Dimension of the G sum in Sigma_x
# (the dimension in Sigma_c is controlled by ecuteps)
nkptgw4 1 # number of k-point where to calculate the GW correction
kptgw4 # k-points
0.000 0.000 0.000 # (Gamma)
bdgw4 4 5 # calculate GW corrections for bands from 4 to 5
icutcoul4 3 # old deprecated value of icutcoul, only used for legacy
# Definition of the unit cell: fcc
acell 3*5.43 angstrom # This is equivalent to 10.217 10.217 10.217
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 # There is only one type of atom
znucl 14 # The keyword "znucl" refers to the atomic number of the
# possible type(s) of atom. The pseudopotential(s)
# mentioned in the "files" file must correspond
# to the type(s) of atom. Here, the only type is Silicon.
# Definition of the atoms
natom 2 # There are two atoms
typat 1 1 # They both are of type 1, that is, Silicon.
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 4.5 # Maximal kinetic energy cut-off, in Hartree
# Definition of the SCF procedure
nstep 100 # 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.
tolwfr 1.0d-10
nsym 0
paral_kgb 0
#%%
#%% [setup]
#%% executable = abinit
#%% [files]
#%% psp_files=14si.pspnc
#%% [paral_info]
#%% nprocs_to_test = 1,2,4,10
#%% max_nprocs = 10
#%% [NCPU_1]
#%% files_to_test = t71_MPI1.out, tolnlines= 12, tolabs= 1.1e-3, tolrel= 1.1e-1
#%% [NCPU_2]
#%% files_to_test = t71_MPI2.out, tolnlines= 12, tolabs= 1.1e-3, tolrel= 1.1e-1
#%% [NCPU_4]
#%% files_to_test = t71_MPI4.out, tolnlines= 12, tolabs= 1.1e-3, tolrel= 1.1e-1
#%% [NCPU_10]
#%% files_to_test = t71_MPI10.out, tolnlines= 12, tolabs= 1.1e-3, tolrel= 1.1e-1
#%% [extra_info]
#%% keywords = NC, GW
#%% authors = R. Shaltaf
#%% description = Si, Bulk, 2 atoms, one-shot GW calculation, parallelism over k points.
#%%