mirror of https://github.com/abinit/abinit.git
109 lines
4.2 KiB
Plaintext
109 lines
4.2 KiB
Plaintext
ndtset 3
|
|
|
|
############
|
|
# Dataset 1
|
|
############
|
|
# SCF-GS run
|
|
nband1 8
|
|
############
|
|
# Dataset 2
|
|
############
|
|
# Calculation of the screening (epsilon^-1 matrix)
|
|
optdriver2 3 # Screening calculation
|
|
getwfk2 -1 # Obtain WFK file from previous dataset
|
|
nband2 8 # Bands to be used in the screening calculation
|
|
ecuteps2 3 # Cut-off energy of the planewave set to represent the dielectric matrix. It is important to adjust this parameter.
|
|
inclvkb2 0 # For some reason we need this to ensure INTEL and GNU compilers give the same result! WARNING!
|
|
nfreqim2 40 # Number of freqs (w') in Imag axis used in Gauss-Legendre quadrature integration of Sigma_c(iw) = G(iw,iw') W(iw') dw'
|
|
############
|
|
# Dataset 3
|
|
############
|
|
# Calculation of the Self-Energy matrix elements (GW corrections)
|
|
optdriver3 4 # Self-Energy calculation
|
|
gw1rdm 2 # Update 1-RDM with GW and use it to print DEN and WFK files, and for new FOCK matrix elements
|
|
symsigma 0 # Sym. switched off for sigma
|
|
gwcalctyp 21 # Compute the linearized density as when doing self-consistent AC_GW
|
|
getwfk3 -2 # Obtain WFK file from dataset 1
|
|
getscr3 -1 # Obtain SCR file from previous dataset
|
|
nband3 8 # Bands to be used in the Self-Energy calculation
|
|
ecutsigx3 8.0
|
|
nomegasi3 20 # Number of freqs (w) in Imag axis used for Sigma_c(iw)
|
|
|
|
nkptgw3 6 # number of k-point where to calculate the GW correction
|
|
kptgw3 # k-points in reduced coordinates, read from output
|
|
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 2.50000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
-2.50000000E-01 5.00000000E-01 2.50000000E-01
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
|
|
bdgw3
|
|
1 8 # calculate GW corrections for bands from 1 to 8
|
|
1 8
|
|
1 8
|
|
1 8
|
|
1 8
|
|
1 8
|
|
# Data common to the three different datasets
|
|
|
|
# Definition of the unit cell: fcc
|
|
acell 3*10.260 # This is equivalent to 10.260 10.260 10.260
|
|
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 Silicon.
|
|
|
|
# Definition of the atoms
|
|
natom 2 # There is one atom
|
|
typat 1 1 # of type 1, that is, Silicon.
|
|
xred # Reduced coordinate of atoms
|
|
0.00 0.00 0.00
|
|
0.25 0.25 0.25
|
|
|
|
# Definition of the k-point grid
|
|
ngkpt 2 2 2
|
|
nshiftk 4
|
|
shiftk 0.0 0.0 0.0 # These shifts will be the same for all grids
|
|
0.0 0.5 0.5
|
|
0.5 0.0 0.5
|
|
0.5 0.5 0.0
|
|
istwfk *1 # This is mandatory in all the GW steps.
|
|
|
|
# Definition of the planewave basis set (at convergence 16 Rydberg 8 Hartree)
|
|
ecut 8.0 # Maximal kinetic energy cut-off, in Hartree
|
|
ixc 11
|
|
ixc_sigma 11
|
|
# Definition of the SCF procedure
|
|
nstep 20 # Maximal number of SCF cycles
|
|
toldfe 1.0d-6 # Will stop when this tolerance is achieved on total energy
|
|
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 "Si-GGA.psp8"
|
|
|
|
#%%<BEGIN TEST_INFO>
|
|
#%% [setup]
|
|
#%% executable = abinit
|
|
#%% [files]
|
|
#%% files_to_test =
|
|
#%% t36.abo, tolnlines = 15, tolabs = 1.100e-03, tolrel = 3.000e-01
|
|
#%% [paral_info]
|
|
#%% max_nprocs = 8
|
|
#%% [extra_info]
|
|
#%% authors = M. Rodriguez-Mayorga
|
|
#%% keywords = NC, GW
|
|
#%% description =
|
|
#%% GW.at.KS density matrix test for Silicon
|
|
#%%<END TEST_INFO>
|