Dear Matthieu and others,
Thanks very much for this discussion which is related to the question of how one might efficiently calculate phonons for large unit cell materials. I too tried to use prtwf 0 but found that the very large _1WFx files are still being written. (By the way – prt1wf does not seem to exist for version 9.8.1 which was released yesterday (1/2/2023).) Most likely I am making a very silly mistake. For example, the following *abi file for NaCl writes out all _1WFx files while my intent was to only write it for datasets 4-10. Thanks in advance for any suggestions. Natalie Holzwarth
-----*abi file for NaCl phonons----
Crystalline NaCl : computation of the phonon spectrum
ndtset 10
#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-18 # SCF stopping criterion (modify default)
rfphon1 0 # Cancel default
prtwf1 1
#Q vectors for all datasets
#Complete set of symmetry-inequivalent qpt chosen to be commensurate
with kpt mesh so that only one set of GS wave functions is needed.
#Generated automatically by running GS calculation with kptopt=1,
nshift=0, shiftk=0 0 0 (to include gamma) and taking output kpt set
file as qpt set. Set nstep=1 so only one iteration runs.
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 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 5.00000000E-01 2.50000000E-01 0.00000000E+00
qpt8 -2.50000000E-01 2.50000000E-01 0.00000000E+00
qpt9 5.00000000E-01 5.00000000E-01 0.00000000E+00
qpt10 -2.50000000E-01 5.00000000E-01 2.50000000E-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
prtwf2 1
#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 2 # 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
prtwf 0 # donot save wfn??
prtpot 0 # donot save pot??
prtden 0 # donot save den??
#######################################################################
#Common input variables
paral_kgb 1
autoparal 1
timopt -2
#Definition of the unit cell
acell 3*10.3340116399024
rprim 0.5 0.5 0.0
0.0 0.5 0.5
0.5 0.0 0.5
#Definition of the atom types
ntypat 2
znucl 11 17
#Definition of the atoms
natom 2
typat 1 2
xred
0.0 0.0 0.0
0.5 0.5 0.5
#Definition of the planewave basis set
ecut 35.0 # Maximal kinetic energy cut-off, in Hartree
pawecutdg 35.0
usexcnhat 0
pawxcdev 0
chksymtnons 0
#Definition of the k-point grid
ngkpt 8 8 8
nshiftk 4
shiftk 0.5 0.5 0.5
0.5 0.0 0.0
0.0 0.5 0.0
0.0 0.0 0.5
#Definition of the SCF procedure
nstep 120 # Maximal number of SCF cycles
nband 8
diemac 9.0 # 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
add to conserve old < 6.7.2 behavior for calculating forces at each SCF step
optforces 1
pp_dirpath “/deac/phy/natalieGrp/natalie/wfurc9/EL6/rc9/PAWatoms/poscorenhatPBESOL/libxc/”
pseudos “Na/Na.GGA_X_PBE_SOL+GGA_C_PBE_SOL-paw.xml, Cl/Cl.GGA_X_PBE_SOL+GGA_C_PBE_SOL-paw.xml”
