Qi-Jun Hong


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This work is licensed under a Creative Commons Attribution-NoDerivatives 4.0 International License.

Please contact me at qhong@alumni.caltech.edu if you have questions.

Several Notes for Users:
1. 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.
2. 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.
3. An example of SLUSCHI run is available at the repositories at the National Institute of Standards and Technology.

What’s new:
1. 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.
2. Bug fixes and various improvements.

What’s new:
1. Bug fixes and various improvements.

What’s new:
1. “Bold sampling” mode: SLUSCHI launches MD duplicates aggressively. This strategy significantly reduces the physical time of calculations, though it may slightly increase computer cost.
2. Heat of fusion calculations
3. Bug fixes and various improvements.

User guide at the CALPHAD Journal.
What’s new:
1. intpol: user does not need to guess a melting point. See “intpol”.
2. adj_bmix: let SLUSCHI decide the value of BMIX.
3. Bug fixes and various improvements.



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