kptrlatt 4 0 0 0 4 0 -2 -2 4
nshiftk 1
shiftk 0.0 0.0 0.0
The next step is to form input file trf2_1.in. Here it comes:
Code: Select all
ndtset 11
#Set 1 : ground state self-consistency
getwfk1 0 # Cancel default
kptopt1 1 # Automatic generation of k points, taking into account the symmetry
nqpt1 0 # Cancel default
tolvrs1 1.0d-21 # SCF stopping criterion (modify default)
rfphon1 0 # Cancel default
nqpt 1 # One qpt for each dataset (only 0 or 1 allowed)
# This is the default for all datasets and must
# be explicitly turned off for dataset 1.
qpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt3 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt4 -2.50000000E-01 -2.50000000E-01 0.00000000E+00
qpt5 -2.50000000E-01 2.50000000E-01 0.00000000E+00
qpt6 5.00000000E-01 5.00000000E-01 0.00000000E+00
qpt7 -2.50000000E-01 5.00000000E-01 1.25000000E-01
qpt8 -2.50000000E-01 -2.50000000E-01 2.50000000E-01
qpt9 5.00000000E-01 0.00000000E+00 0.00000000E+00
qpt10 -2.50000000E-01 0.00000000E+00 1.25000000E-01
qpt11 5.00000000E-01 2.50000000E-01 1.25000000E-01
qpt12 5.00000000E-01 5.00000000E-01 2.50000000E-01
qpt13 2.50000000E-01 0.00000000E+00 1.25000000E-01
qpt14 5.00000000E-01 0.00000000E+00 2.50000000E-01
qpt15 -2.50000000E-01 0.00000000E+00 3.75000000E-01
qpt16 0.00000000E+00 0.00000000E+00 2.50000000E-01
qpt17 0.00000000E+00 0.00000000E+00 5.00000000E-01
#Exchange-correlation functional
ixc 11
#Definition of the planewave basis set
ecut 30.0 # Maximal kinetic energy cut-off, in Hartree
kptrlatt -1 2 2 2 -1 2 3 3 0
nshiftk 1
shiftk 0.0 0.0 0.0
The problem I can't merge DDB files with the following error:
read the input derivative database number 2
compare the current and input DDB information
chki8 : ERROR -
Comparing integers for variable nkpt.
Value from input DDB is 19 and
from transfer DDB is 36.
Action : check your DDBs.
This is probably because I am using wrong kpt grid in main input file. I am using the same kpt grid in both trf2_1.in and trf2_2.in files. I select the one with shiftk vector equal to 0.0 0.0 0.0.