- Fix a bug in xml writer in the previous version
FC_ZERO_THRtag (alm) for solving #71STOP_CRITERIONtag (alm) for stopping the cross-validation calculation when appropriateFC3_SHENGBTEtag (alm) for saving third-order force constants for ShengBTE formatZMODEtag (anphon) for computing mode effective chargesUCORRandSHIFT_UCORRtags (anphon) for computing displacement-displacement correlation functionextract.pycan extract data from vaspout.h5 for VASP6
- Update the predefined values of atomic weights and isotope factors
- Add new lines before printing warning/error messages. #61
- Make non-analytic correction of dynamical matrix to be periodic in G
- The file suffix for phonon eigenvectors is .evec, .band.evec, or .mesh.evec depending on the input KPMODE.
scph_to_qefc.pynow accepts ibrav/=0 and .fc files containing the macroscopic field
- Fix minor typos in the documentation pages
- For OpenMX, displace.py now generates atomic positions in Cartesian coordinate instead of the fractional coordinate.
- Refactor the codes for future major release (This release does not change the user interface.)
- Fix a few bugs in the SCP class. The stability of the phonon frequency interpolation has been improved.
- Fix other minor bugs and typos in documentation and header parts of output files.
- CMake installation option
FC_BASIStag (alm) for better stability of force constant symmetrizationNONCOLLINEARtag (alm) for phonon calculations with noncollinear magnetismNMAXSAVEtag (alm) that controls the maximum order of anharmonic terms to be saved in a fileLMODEL = adaptive-lasso(alm) that performs adaptive LASSOKAPPA_COHERENTtag (anphon) for computing the coherent part of thermal conductivityANIME_FRAMEStag (anphon) that controls the number of frames saved for animation outputsextract.pycan extract the dielectric tensor and Born effective charges from vasprun.xml (VASP) and ph.x outputs (Quantum ESPRESSO) by the--get bornoption.fc_virtual.cppwhich perform a virtual crystal approximation (VCA) like interpolation of force constants
- The old tags
DFILEandFFILEare not obsolete. UseDFSETinstead. - The filename extension of
PREFIX.enet_cv is changed asPREFIX.cvset. CV_MINALPHAandCV_MAXALPHAare now set automatically (by default)- The default value of
CV_NALPHAis changed to 50 - The header part in PREFIX.evec has been modified slightly. Please be careful if you are using PREFIX.evec for further analyses.
plotband.pynow works nicely for discontinuous BZ paths.- When
BCONNECT > 0and KPMODE = 1, phonon velocities, polarization vectors, and Grüneisen parameters are also reordered before saved in files. - Support command line usage of
dfc2
- The tetrahedron method (
ISMEAR = -1) now works correctly even when the number of momentum points along each axis is only one. (fix issue #10) - Fix an issue of MPI communicators when sending large messages (> 2^31-1).
- The parser for LAMMPS now can read *.lammps file that contains charge entries. (fix issue #13)
- Fix a bug in the
ANIMEoption
- An interface to OpenMX code (contributed by Yuto Tanaka)
- Compressive sensing approach (
LMODEL = enet) in alm code. Many new variables related to compressive sensing are also added. See the documentation page for details. SPARSEandSPARSESOLVERtags in alm codeDOS-tag in anphon code- A python script scph_to_qe.py that converts the result of an SCPH calculation to Quantum ESPRESSO force-constant format.
- The default value of
ICONSTis changed toICONST = 11 - Python scripts now work with python3 as well as python2
- Python interface scripts are moved to tools/interface
- Default values for
MASS- andISOFACT-tags are implemented - Implement a sparse version of rref, which improves the performance of alm significantly.
- Performance improvements of anphon code.
DFILEandFFILEin alm code are now deprecated. UseDFSETinstead.&fittingfield in alm is replaced with&optimizefield.
- Fix a minor bug in calc_damping_tetrahedron. The phonon linewidths at high temperatures and the thermal conductivities were not affected by this minor error. In a very low-temperature region (< 10 K), the thermal conductivity may have been underestimated.
- Fix other minor bugs
- Fixed a minor issue in the previous version
- Phonon band connection by eigenvector similarity (
BCONNECTtag) - New option to turn on/off the symmetrization of Born effective charge (
BORNSYMtag).
- Improve the performance of the "suggest" mode for hexagonal systems
- Use <unorderd_set> instead of <set> for better performance
- Fix a bug in the symmetrization of the Born effective charge
- Fixed a minor issue in the previous version
- Self-consistent phonon calculation (
MODE = SCPH) - Ewald summation for the non-analytic term of the dynamical matrix (
NONANALYTIC = 3). - Support of the
CLASSICALoption. - Python auxiliary script for LAMMPS
- P+ and P- are printed separately in PREFIX.sps when
SPS = 1 - Use C++11 standard. From this version, the C++ compiler must support the C++11 standard.
- The anphon code symmetrize the Born effective charges
- Loosen the tolerance to detect the multiplicity of force constants. This is an important fix for low symmetry structures.
- Fixed a problem of the restart mode of
MODE = RTA
- New tag
HESSIANin program alm for printing entire Hessian matrix - New tag
KAPPA_SPECin anphon for calculating spectra of thermal conductivity - New option
--offsetin extract.py for subtracting residual forces (displacements) in an equilibrium structure from training data sets. We recommended using this option if internal coordinates of atoms (Wyckoff positions) have free parameters. - New option
--isotopein analyze_phonons.py
- Improve the performance of thermal conductivity calculations with the tetrahedron method (
ISMEAR=-1). The new version is more than 3 times faster than the previous version. - Improve the efficiency of the algorithm for generating constraints for the translational invariance
- Avoid 'NaN' in thermal conductivity calculations with imaginary branches
- Loosen the default value of
TOLERANCEfor detecting crystal symmetry - Stop printing the CLASSICAL entry in PREFIX.result files
- Change the unit of the smearing width written in PREFIX.result files (a.u. --> cm^-1)
- Fixed an issue regarding the phonon-isotope scattering rate
- Fixed a bug in relaxation.cpp regarding the permutation symmetry of q mesh
- Fixed an invalid memory reference in analyze_phonons.cpp
- Added a routine to check the consistency of the crystal structure when the
FC2XMLtag is used in anphon
- New option
SPS = 2in anphon - New tag
MAGMOMfor considering collinear spin (alm). The format is the same as VASP. - ALAMODE logo
-
From this version, the variable 'NNP' for the translational part of space group operations will no longer be used. Because of this, file formats of SYMM_INFO and SYMM_INFO_PRIM also changed.
-
Comment lines in the &cell, &position, and &kpoints fields are supported.
-
Any words starting from 'N' or 'n' can be used instead of 'None' for the &cutoff field.
- Fixed a bug in fitting.cpp (alm) regarding out-of-range of an array.
- Fixed a bug in the calculation of the maximum distance for multi-body interaction clusters.
- Fixed a bug in the calculation of constraints for translational invariance. This bug appeared in previous versions with some specific structures/cutoff radii.
- anphon code incorrectly printed RMSD instead of MSD in previous versions. Fixed.
- qe2alm.cpp now works with ibrav=0.
- Fixed several issues in displace.py and extract.py for processing QE files.
PRINTPRnow works properly when KPMODE = 0.
-
New option
ICONST=11in alm which considers translational invariance algebraically -
FC2XML-tag in anphon. Using this tag, it is now possible to employ different size of supercells for harmonic and anharmonic terms. -
qe2alm.cpp in the tools/ directory which converts Quantum-ESPRESSO fc files to ALAMODE xml files.
-
Changed the meaning of
--calc=cumulativein analyze_phonons.py. The--calc=cumulativein the previous version is now equivalent to--calc=cumulative2. -
Updated tutorial
-
Fix bugs related to memory allocation
-
Fix an issue in extract.py for QE
- PERIODIC tag for low dimensional systems
-
Print distances for anharmonic terms in PREFIX.fcs
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Improved the way to define the multiplicity of force constants
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OpenMP parallelization for generating constraints between force constants
-
Fixed a minor bug in interaction.cpp
-
Fixed a bug in displace.py for QE
-
New tag
PRINTPR(anphon) for calculating (atomic) participation ratio -
Implement
ISOTOPE = 2to print the selfenergy due to phonon-isotope scatterings (anphon)
- Stop printing "nzero" in alm because it may be confusing.
-
Fixed a bug related to PDOS (anphon)
-
Fixed issue in displace.py for QE
-
New tag
FC3XML(alm) -
New tag
SPS(anphon) for calculating the scattering phase space -
New mode
--calc=kappa_boundaryin analyze_phonons.py
- Changed the filename of TDOS from *.dos2 to *.tdos
-
Fixed a bug in phonon DOS and two-phonon DOS
-
Fixed a bug in anphon regarding the NSYM variable
-
Fixed a bug related to the isotope scattering rate
-
Fixed xml_writer to be compatible with boost 1.56.0
-
Python auxiliary tool for Quantum-ESPRESSO
-
Tutorial added
-
Added displace.py and extract.py in tools/ directory
-
Different algorithm for anharmonic scattering rates (a little performance improvement is expected)
-
PRINTVEL = 1now print the xyz component -
Renamed phonon_thermodynamics.{cpp,h} as thermodynamics.{cpp,h}
-
Fixed a bug in analyze_phonons.cpp
-
Fixed an MPI-related bug in relaxationc.pp
-
Avoid unnecessary memory allocation in relaxation.cpp
-
Fixed a bug in the rank-revealing algorithm of alm
-
Python auxiliary tool for xTAPP
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alm now checks if
DFILEandFFILEhave enough lines
-
Change the format of eigenvector *.evec file
-
Tmin and Tmax are now inclusive
- Fixed many minor bugs
- The first release of ALAMODE