v.1.5.0

New

• Structural optimization at finite temperatures based on SCPH and QHA (see RELAX_STR tag, &relax, &qha, &displace, and &strain field for more details.)
• New way to distribute anharmonic force constants to periodic images (PERIODIC_IMAGE_CONV=1) is set to default. If you want to move back to the older convention, please set PERIODIC_IMAGE_CONV=0.

Fix

• Fix a bug in IALGO=1 for the SCPH mode

Improvement

• NONANALYTIC=3 (Ewald summation) is now compatible with MODE = SCPH
• Computation of SCPH is accelerated
• More efficient and robust VASP XML parser (requires lxml)

What's Changed

• supply arguments which are used as global variables in functions in t… by @nim-hrkn in #87
• structural optimization based on SCPH and QHA. by @r-masuki in #136
• Faster mode transformation in calculating reciprocal-space IFCs. by @r-masuki in #169
• Optimized PERIODIC_IMAGE_CONV=1 by @r-masuki in #170
• Add tutorials by @r-masuki in #171

Full Changelog: v.1.4.2...v.1.5.0

ALAMODE version 1.4.2 (2022-09-28)

Fixes

• Fix a bug in group velocity when NONANALYTIC=3

ALAMODE version 1.4.1 (2022-06-22)

Fixes

• Fix a bug in xml writer in the previous version

ALAMODE version 1.4.0 (2022-06-21)

New

• FC_ZERO_THR tag (alm) for solving #71
• STOP_CRITERION tag (alm) for stopping the cross-validation calculation when appropriate
• FC3_SHENGBTE tag (alm) for saving third-order force constants for ShengBTE format
• ZMODE tag (anphon) for computing mode effective charges
• UCORR and SHIFT_UCORR tags (anphon) for computing displacement-displacement correlation function
• extract.py can extract data from vaspout.h5 for VASP6

Changes

• 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.py now accepts ibrav/=0 and .fc files containing the macroscopic field

Fixes

• Fix minor typos in the documentation pages

ALAMODE version 1.3.0 (2021-10-01)

Changes

• 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.)

Fixes

• 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.

ALAMODE version 1.2.0 (2021-04-02)

New features

• CMake installation option
• FC_BASIS tag (alm) for better stability of force constant symmetrization
• NONCOLLINEAR tag (alm) for phonon calculations with noncollinear magnetism
• NMAXSAVE tag (alm) that controls the maximum order of anharmonic terms to be saved in a file
• LMODEL = adaptive-lasso (alm) that performs adaptive LASSO
• KAPPA_COHERENT tag (anphon) for computing the coherent part of thermal conductivity
• ANIME_FRAMES tag (anphon) that controls the number of frames saved for animation outputs
• extract.py can extract the dielectric tensor and Born effective charges from vasprun.xml (VASP) and ph.x outputs (Quantum ESPRESSO) by the --get born option.
• fc_virtual.cpp which perform a virtual crystal approximation (VCA)-like interpolation of force constants

Changes

• The old tags DFILE and FFILE are now obsolete. Use DFSET instead.
• The filename extension of PREFIX.enet_cv is changed as PREFIX.cvset.
• CV_MINALPHA and CV_MAXALPHA are now set automatically (by default)
• The default value of CV_NALPHA is 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.py now works nicely for discontinuous BZ paths.
• When BCONNECT > 0 and KPMODE = 1, phonon velocities, polarization vectors, and Grüneisen parameters are also reordered before saved in files.
• Support command line usage of dfc2

Fixes

• 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 ANIME option

ALAMODE version 1.1.0 (2019-05-01)

New

• 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.
• SPARSE and SPARSESOLVER tags in alm code
• DOS-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.

Changes

• Default value of ICONST is changed to ICONST = 11
• Python scripts now work with python3 as well as python2
• Python interface scripts are moved to tools/interface
• Default values for MASS- and ISOFACT-tags are implemented
• Implement a sparse version of rref, which improves the performance of alm significantly.
• Performance improvements of anphon code.
• DFILE and FFILE in alm code are now deprecated. Use DFSET instead.
• &fitting field in alm is replaced with &optimize field.

Fix

• 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

ALAMODE version 1.0.2 (2018-1-29)

New

• Phonon band connection by eigenvector similarity (BCONNECT tag)
• New option to turn on/off the symmetrization of Born effective charge (BORNSYM tag).

Changes

• Improve the performance of the "suggest" mode for hexagonal systems
• Use <unorderd_set> instead of <set> for better performance

Fix

• Fix a bug in the symmetrization of the Born effective charge

ALAMODE version 1.0.1 (2017-11-21)

Fix

• Fixed a minor issue in the previous version

ALAMODE version 1.0.0 (2017-11-21)

New

• Self-consistent phonon calculation (MODE = SCPH)
• Ewald summation for the non-analytic term of the dynamical matrix (NONANALYTIC = 3).
• Support of the CLASSICAL option.
• Python auxiliary script for LAMMPS

Changes

• P+ and P- are printed seperately 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

Fix

• 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