Mar-31-2017: version 1.11.11
- Abinit code interface is implemented and now under the testing.
- Reduction of memory usage in RTA thermal conductivity
calculation. This is especially effective for larger unit cell
case. Currently combinations with –full_pp, –write_gamma_detail,
and –simga(smearing method) are not supported for this. Performance
tuning is under going. In some case, computation can be slower than
the previous versions.
Feb-9-2017: version 1.11.9
- This version works coupled with phonopy-1.11.8 or later.
- CRYSTAL code interface is implemented by Antti J. Karttunen.
Dec-14-2016: version 1.11.7
- This is a maintenance release. This version must be used with
phonopy-1.11.6 or later.
Nov-27-2016: version 1.11.5
gaccum is merged to
gaccum is removed. See
kdeplot is added. See kdeplot.
Apr-24-2016: version 1.10.9
- Failure of writing
kappa-mxxx-gx.hdf5 was fixed.
Apr-16-2016: version 1.10.7
- API example is prepared and it is found in
Si example. No
- Si pwscf example was placed in
- User interface bug fix.
Mar-15-2016: version 1.10.5
- Numbering way of phono3py version was just changed (No big updates
were made against previous version.) The number is given based on
the phonopy version. For example, the harmonic part of
phono3py-1.10.5 is based on the code close to phonopy-1.10.4.
- Python3 support
- For the RTA thermal conductivity calculation mode with using the
linear tetrahedron method, only necessary part of phonon-phonon
interaction strengh among phonons. This improves lifetime
calculation performance, but as the drawback, averaged ph-ph
interaction strength can not be given. See –full_pp: Calculate all elements of phonon-phonon interaction strength.
- Pwscf interface (Interfaces to calculators)
Oct-10-2015: version 0.9.14
- Computational performance tuning for phonon-phonon interaction
strength calculation was made by Jonathan Skelton. Depending on
systems, but 10-20% performance improvement may be possible.
--stp option is created to show numbers of q-point triplets to
be calculated. See Command options and setting tags.
--read_gamma support using with
option. Therefore a thermal conductivity calculation can be
distributed over band index, too. This may be useful for the system
whose unit cell is large.
Sep-26-2015: version 0.9.13
- Changed so that
--wgp option writes
--write_detailed_gamma is implemented. See Command options and setting tags.
- When running without setting
linear tetrahedron method corresponding to
--thm is used as the
--ise options is created.
Aug-12-2015: version 0.9.12
- Spglib update to version 126.96.36.199.
- Improve computational performance of
Jun-18-2015: version 0.9.10.1
Jun-17-2015: version 0.9.10
- Fix bug in
kaccum. When using with
--pa option, irreducible
q-points were incorrectly indexed.
gaccum is implemented.
gaccum is very similar to
but for .
- spglib update.
Changes in version 0.9.7
- The definition of MSPP is modified so as to be averaged ph-ph
interaction defined as in the arXiv
manuscript. The key in the kappa hdf5 file is changed from
ave_pp. The physical unit of is set
Changes in version 0.9.6
- Silicon example is put in
- Accumulated lattice thermal conductivity is calculated by
- JDOS output format was changed.
Changes in version 0.9.5
heat_capacity format was changed
(irreducible q-point, temperature, phonon band) to
(temperature, irreducible q-point, phonon band). For
previous document was wrong in the array shape. It is
(temperature, irreducible q-point, phonon band)
Changes in version 0.9.4
- The option of
--cutoff_mfp is renamed to
now it’s on the document.
- Detailed contribution of
kappa at each q-point and phonon
mode is output to .hdf5 with the keyword
Changes in version 0.8.11
- A new option of
--cutoff_mfp for including effective boundary
mean free path.
- The option name
--cutfc3 is changed to
- The option name
--cutpair is changed to
- A new option
--ga is created.
- Fix spectrum plot of joint dos and imaginary part of self energy
Changes in version 0.8.10
- Different supercell size of fc2 from fc3 can be specified using
--isotope option is implemented. This is used instead of
--mass_variances option without specifying the values. Mass
variance parameters are read from database.
Changes in version 0.8.2
- Phono3py python interface is rewritten and a lot of changes are
FORCES_THIRD are no more used. Instead just
one file of
FORCES_FC3 is used. Now
FORCES_FC3 is generated
--cf3 option and the backward compatibility is simple:
FORCES_SECOND FORCES_THIRD > FORCES_FC3.
--multiple_sigmas is removed. The same behavior is achieved by
Changes in version 0.8.0
--q_direction didn’t work. Fix it.
- Implementation of tetrahedron method whcih is activated by
- Grid addresses are written out by
Changes in version 0.7.6
- Cut-off distance for fc3 is implemented. This is activated by
--cutfc3 option. FC3 elements where any atomic pair has larger
distance than cut-off distance are set zero.
--cutpair works only when creating displacements. The cut-off
pair distance is written into
disp_fc3.yaml and FC3 is created
FORCES_THIRD with this information. Usually sets of pair
displacements are more redundant than that needed for creating fc3
if index permutation symmetry is considered. Therefore using index
permutation symmetry, some elements of fc3 can be recovered even if
some of supercell force calculations are missing. In paticular, all
pair distances among triplet atoms are larger than cutoff pair
distance, any fc3 elements are not recovered, i.e., the element will
Changes in version 0.7.2
- Default displacement distance is changed to 0.03.
- Files names of displacement supercells now have 5 digits numbering,
- Cutoff distance between pair displacements is implemented. This is
--cutpair option. This option works only for
calculating atomic forces in supercells with configurations of pairs
Changes in version 0.7.1
- It is changed to sampling q-points in Brillouin zone. Previously
q-points are sampled in reciprocal primitive lattice. Usually this
change affects very little to the result.
- q-points of phonon triplets are more carefully sampled when a
q-point is on Brillouin zone boundary. Usually this
change affects very little to the result.
- Isotope effect to thermal conductivity is included.
Changes in version 0.6.0
disp.yaml is renamed to
disp_fc3.yaml. Old calculations with
disp.yaml can be used without any problem just by changing the
- Group velocity is calculated from analytical derivative of dynamical
- Group velocities at degenerate phonon modes are better handled.
This improves the accuracy of group velocity and thus for thermal
- Re-implementation of third-order force constants calculation from
supercell forces, which makes the calculation much faster
- When any phonon of triplets can be on the Brillouin zone boundary, i.e.,
when a mesh number is an even number, it is more carefully treated.