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hg08 / interfaces_discussion

关于界面的计算机模拟的讨论
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When does ionization happen in AIMD simulations? #1

Open hg08 opened 3 years ago

hg08 commented 3 years ago

1280851631 在表面加一层水，跑到6ps的时候出现这种情况，这是不是水分子解离了？

hg08 commented 3 years ago 
[](https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/SCF/OT.html#PRECONDITIONER)

MULTIPLICITY {Integer} Two times the total spin plus one. Specify 3 for a triplet, 4 for a quartet, and so on. Default is 1 (singlet) for an even number and 2 (doublet) for an odd number of electrons. [Edit on GitHub] This keyword cannot be repeated and it expects precisely one integer. Default value: 0 Alias names for this keyword: MULTIP

hg08 commented 3 years ago 
[](https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/SCF/OT.html#PRECONDITIONER)

MULTIPLICITY {Integer} Two times the total spin plus one. Specify 3 for a triplet, 4 for a quartet, and so on. Default is 1 (singlet) for an even number and 2 (doublet) for an odd number of electrons. [Edit on GitHub] This keyword cannot be repeated and it expects precisely one integer. Default value: 0 Alias names for this keyword: MULTIP