DDBS
Posted: Fri Oct 12, 2018 3:10 pm
Dear all,
Hello, I'm trying to calculate the phonon band structures and thermodynamical properties of a hexagonal system. So, similar to what ABINIT did, at first, I generate q wavevectors using trf2_2.in.
trf2_2.in=============
ngkpt 4 4 4
nshiftk 1
shiftk 0 0 0.0
# Note the dummy values of nstep and nline
nstep 1 # Maximal number of SCF cycles
nline 1 # Maximal number of SCF cycles
#Gives the number of band, explicitely (do not take the default)
nband 50
....
============
Then, the derivative databases are generated using trf2_1.in==========
ndtset 14
#Set 1 : ground state self-consistency
getwfk1 0 # Cancel default
kptopt1 1 # Automatic generation of k points, taking
nqpt1 0 # Cancel default
tolvrs1 1.0d-18 # SCF stopping criterion (modify default)
rfphon1 0 # Cancel default
nqpt 1 # One qpt for each dataset (only 0 or 1 allowed)
qpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt3 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt4 2.50000000E-01 0.00000000E+00 0.00000000E+00
qpt5 5.00000000E-01 0.00000000E+00 0.00000000E+00
qpt6 2.50000000E-01 2.50000000E-01 0.00000000E+00
qpt7 0.00000000E+00 0.00000000E+00 2.50000000E-01
qpt8 2.50000000E-01 0.00000000E+00 2.50000000E-01
qpt9 5.00000000E-01 0.00000000E+00 2.50000000E-01
qpt10 2.50000000E-01 2.50000000E-01 2.50000000E-01
qpt11 0.00000000E+00 0.00000000E+00 5.00000000E-01
qpt12 2.50000000E-01 0.00000000E+00 5.00000000E-01
qpt13 5.00000000E-01 0.00000000E+00 5.00000000E-01
qpt14 2.50000000E-01 2.50000000E-01 5.00000000E-01
#Set 2 : Response function calculation of d/dk wave function
iscf2 -3 # Need this non-self-consistent option for d/dk
kptopt2 2 # Modify default to use time-reversal symmetry
rfphon2 0 # Cancel default
rfelfd2 2 # Calculate d/dk wave function only
tolwfr2 1.0d-22 # Use wave function residual criterion instead
#Set 3 : Response function calculation of Q=0 phonons and electric field pert.
getddk3 2 # d/dk wave functions from last dataset
kptopt3 2 # Modify default to use time-reversal symmetry
rfelfd3 3 # Electric-field perturbation response only
#Sets 4-10 : Finite-wave-vector phonon calculations (defaults for all datasets)
getwfk 1 # Use GS wave functions from dataset1
kptopt 3 # Need full k-point set for finite-Q response
rfphon 1 # Do phonon response
rfatpol 1 6 # Treat displacements of all atoms
rfdir 1 1 1 # Do all directions (symmetry will be used)
tolvrs 1.0d-8 # This default is active for sets 3-10
#Gives the number of band, explicitely (do not take the default)
nband 26
#Exchange-correlation functional
# ixc 1 # LDA Teter Pade parametrization
#Definition of the planewave basis set
ecut 55.0 # Maximal kinetic energy cut-off, in Hartree
ecutsm 0.5
#Definition of the k-point grid
ngkpt 4 4 4
nshiftk 1 # of the reciprocal space (that form a BCC lattice !),
# repeated four times, with different shifts :
shiftk 0.0 0.0 0.0
#Definition of the SCF procedure
nstep 250000 # Maximal number of SCF cycles
============================
But , in the manipulation of the derivative databases, trf2_3.in=====
trf2_3.ddb.out
MoS2 phonons on 4 4 4 mesh
12
trf2_1o_DS3_DDB
trf2_1o_DS4_DDB
trf2_1o_DS5_DDB
trf2_1o_DS6_DDB
trf2_1o_DS7_DDB
trf2_1o_DS8_DDB
trf2_1o_DS9_DDB
trf2_1o_DS10_DDB
trf2_1o_DS11_DDB
trf2_1o_DS12_DDB
trf2_1o_DS13_DDB
trf2_1o_DS14_DDB=======
I have faced with the following ERROR:===
Comparing integers for variable nkpt.
Value from input DDB is 36 and
from transfer DDB is 64.
Action: check your DDBs.
==============
Please tell me how to solve this problem.
I'm Impatiently waiting for your help.
Thank you.
Hello, I'm trying to calculate the phonon band structures and thermodynamical properties of a hexagonal system. So, similar to what ABINIT did, at first, I generate q wavevectors using trf2_2.in.
trf2_2.in=============
ngkpt 4 4 4
nshiftk 1
shiftk 0 0 0.0
# Note the dummy values of nstep and nline
nstep 1 # Maximal number of SCF cycles
nline 1 # Maximal number of SCF cycles
#Gives the number of band, explicitely (do not take the default)
nband 50
....
============
Then, the derivative databases are generated using trf2_1.in==========
ndtset 14
#Set 1 : ground state self-consistency
getwfk1 0 # Cancel default
kptopt1 1 # Automatic generation of k points, taking
nqpt1 0 # Cancel default
tolvrs1 1.0d-18 # SCF stopping criterion (modify default)
rfphon1 0 # Cancel default
nqpt 1 # One qpt for each dataset (only 0 or 1 allowed)
qpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt3 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt4 2.50000000E-01 0.00000000E+00 0.00000000E+00
qpt5 5.00000000E-01 0.00000000E+00 0.00000000E+00
qpt6 2.50000000E-01 2.50000000E-01 0.00000000E+00
qpt7 0.00000000E+00 0.00000000E+00 2.50000000E-01
qpt8 2.50000000E-01 0.00000000E+00 2.50000000E-01
qpt9 5.00000000E-01 0.00000000E+00 2.50000000E-01
qpt10 2.50000000E-01 2.50000000E-01 2.50000000E-01
qpt11 0.00000000E+00 0.00000000E+00 5.00000000E-01
qpt12 2.50000000E-01 0.00000000E+00 5.00000000E-01
qpt13 5.00000000E-01 0.00000000E+00 5.00000000E-01
qpt14 2.50000000E-01 2.50000000E-01 5.00000000E-01
#Set 2 : Response function calculation of d/dk wave function
iscf2 -3 # Need this non-self-consistent option for d/dk
kptopt2 2 # Modify default to use time-reversal symmetry
rfphon2 0 # Cancel default
rfelfd2 2 # Calculate d/dk wave function only
tolwfr2 1.0d-22 # Use wave function residual criterion instead
#Set 3 : Response function calculation of Q=0 phonons and electric field pert.
getddk3 2 # d/dk wave functions from last dataset
kptopt3 2 # Modify default to use time-reversal symmetry
rfelfd3 3 # Electric-field perturbation response only
#Sets 4-10 : Finite-wave-vector phonon calculations (defaults for all datasets)
getwfk 1 # Use GS wave functions from dataset1
kptopt 3 # Need full k-point set for finite-Q response
rfphon 1 # Do phonon response
rfatpol 1 6 # Treat displacements of all atoms
rfdir 1 1 1 # Do all directions (symmetry will be used)
tolvrs 1.0d-8 # This default is active for sets 3-10
#Gives the number of band, explicitely (do not take the default)
nband 26
#Exchange-correlation functional
# ixc 1 # LDA Teter Pade parametrization
#Definition of the planewave basis set
ecut 55.0 # Maximal kinetic energy cut-off, in Hartree
ecutsm 0.5
#Definition of the k-point grid
ngkpt 4 4 4
nshiftk 1 # of the reciprocal space (that form a BCC lattice !),
# repeated four times, with different shifts :
shiftk 0.0 0.0 0.0
#Definition of the SCF procedure
nstep 250000 # Maximal number of SCF cycles
============================
But , in the manipulation of the derivative databases, trf2_3.in=====
trf2_3.ddb.out
MoS2 phonons on 4 4 4 mesh
12
trf2_1o_DS3_DDB
trf2_1o_DS4_DDB
trf2_1o_DS5_DDB
trf2_1o_DS6_DDB
trf2_1o_DS7_DDB
trf2_1o_DS8_DDB
trf2_1o_DS9_DDB
trf2_1o_DS10_DDB
trf2_1o_DS11_DDB
trf2_1o_DS12_DDB
trf2_1o_DS13_DDB
trf2_1o_DS14_DDB=======
I have faced with the following ERROR:===
Comparing integers for variable nkpt.
Value from input DDB is 36 and
from transfer DDB is 64.
Action: check your DDBs.
==============
Please tell me how to solve this problem.
I'm Impatiently waiting for your help.
Thank you.