Downloads and Documentation
This work is licensed under a Creative Commons Attribution-NoDerivatives 4.0 International License.
Please contact me at [email protected] if you have questions.
Several Notes for Users:
- A typical calculation with SLUSCHI takes a few days/weeks, with CPU cost ranging from 5,000 to 100,000 CPU hours. In this page, I list the systems I have studied.
- Try “kmesh = -1” in “job.in”. This activates the use of a special kpoint (1/4,1/4,1/4). This provides a low-cost option (only twice the cost of gamma version), and yet it often generates reliable results for melting point.
- An example of SLUSCHI run is available at the repositories at the National Institute of Standards and Technology. Or follow this link on Google Drive for the same copy.
Sluschi_1.3
What’s new:
- Add feature to detect failed VASP jobs and restart them. It takes hundreds of VASP MD runs to calculate a melting temperature, and some of them may accidentally fail (e.g., running beyond walltime limit, failed to start due to queue/disk/network issue, etc.). Now SLUSCHI checks VASP MD runs and restarts failed jobs. Set “detectfail” and “maxwaithour” in job.in.
- Bug fixes and various improvements.
Sluschi_1.2
What’s new:
- Bug fixes and various improvements.
Sluschi_1.1
What’s new:
- “Bold sampling” mode: SLUSCHI launches MD duplicates aggressively. This strategy significantly reduces the physical time of calculations, though it may slightly increase computer cost.
- Heat of fusion calculations
- Bug fixes and various improvements.
Sluschi_1
User guide at the CALPHAD Journal.
What’s new:
- intpol: user does not need to guess a melting point. See “intpol”.
- adj_bmix: let SLUSCHI decide the value of BMIX.
- Bug fixes and various improvements.