ALAMODE Files

Ab initio simulator for thermal transport and lattice anharmonicity

Brought to you by: ttadano

The interactive file manager requires Javascript. Please enable it or use sftp or scp.
You may still browse the files here.

Name	Modified	Size	InfoDownloads / Week
Parent folder
README.md	2024-02-28	1.3 kB	0
v.1.5.0 source code.tar.gz	2024-02-28	34.3 MB	0
v.1.5.0 source code.zip	2024-02-28	34.4 MB	5
Totals: 3 Items		68.7 MB	5

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 https://github.com/ttadano/alamode/pull/87
structural optimization based on SCPH and QHA. by @r-masuki in https://github.com/ttadano/alamode/pull/136
Faster mode transformation in calculating reciprocal-space IFCs. by @r-masuki in https://github.com/ttadano/alamode/pull/169
Optimized PERIODIC_IMAGE_CONV=1 by @r-masuki in https://github.com/ttadano/alamode/pull/170
Add tutorials by @r-masuki in https://github.com/ttadano/alamode/pull/171

Full Changelog: https://github.com/ttadano/alamode/compare/v.1.4.2...v.1.5.0

Source: README.md, updated 2024-02-28

Other Useful Business Software

Zenflow- The AI Workflow Engine for Software Devs Icon

Zenflow- The AI Workflow Engine for Software Devs

Parallel agents. Multi-agent orchestration. Specs that turn into shipped code. Zenflow automates planning, coding, testing, and verification.

Zenflow is the AI workflow engine built for real teams. Parallel agents plan, code, test, and verify in one workflow. With spec-driven development and deep context, Zenflow turns requirements into production-ready output so teams ship faster and stay in flow.

Try free now

Auth0 for AI Agents now in GA Icon

Auth0 for AI Agents now in GA

Ready to implement AI with confidence (without sacrificing security)?

Connect your AI agents to apps and data more securely, give users control over the actions AI agents can perform and the data they can access, and enable human confirmation for critical agent actions.

Start building today

Recommended Projects

d3q
PROJECT DEVELOPEMENT IS MOVING TO GITHUB! New website: https://anharmonic.github.io/ Please get the latest version of the code from github repository: https://github.com/paulatz/d3q
ViennaSHE
ViennaSHE is a modern semiconductor device simulator for 1D, 2D and 3D device simulation. It relies on deterministic solutions of the Boltzmann Transport Equation using Spherical Harmonics Expansions.
Kwave
Sound Editor for KDE
Subtitle Composer
A text-based subtitles editor that supports basic operations as well as more advanced ones, aiming to become an improved version of Subtitle Workshop for every platform supported by KDE. NOTE: project development is now happening on GitHub (https://github.com/maxrd2/subtitlecomposer)
DSF fitting
Python code to fit DSF (ThermoFluor) data