ALAMODE Files

Ab initio simulator for thermal transport and lattice anharmonicity

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Name	Modified	Size	InfoDownloads / Week
Parent folder
ALAMODE version 1.4.0 (2022-06-21) source code.tar.gz	2022-06-21	5.7 MB	0
ALAMODE version 1.4.0 (2022-06-21) source code.zip	2022-06-21	5.7 MB	0
README.md	2022-06-21	975 Bytes	0
Totals: 3 Items		11.4 MB	0

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

Source: README.md, updated 2022-06-21

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