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ttadano / alamode

Ab initio simulator for thermal transport and lattice anharmonicity
http://sourceforge.net/projects/alamode
MIT License
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Si Tutorial typo #57

Closed nim-hrkn closed 2 years ago

nim-hrkn commented 2 years ago

The first step of Si tutorial using Quantum Espresso should be

&general MODE = suggest

in https://alamode.readthedocs.io/en/latest/tutorial.html#tutorial-si-step1. But, now it is MODE = opt, which requests the DFSET file.

In my understanding, the flowchart is si_alm.in -> [1. alm, mode=suggest] -> si222.pattern_HARMONIC -> [2. displace.py] -> disp${num}.pw.in -> [3. pw.x] -> disp${num}.pw.out -> [4. extract.py] -> DFSET_harmonic -> [5. alm, mode=top] -> si222.fcs and si222.xml in https://alamode.readthedocs.io/en/latest/tutorial.html#label-tutorial-01.

ttadano commented 2 years ago

Thank you for bringing this error to my attention. The typo has been fixed.