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zll201101金虫 (正式写手)
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[求助]
LOCPOT file中势能的单位为什么是eV？
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最近看VASP手册看到关于LOCPOT文件的说明如下： LOCPOT file Available up from VASP version 2.0. The LOCPOT file contains the total local potential (in eV). To write this file, the line LVTOT = .TRUE. must exist on the INCAR file (see section 6.52). In the present version (VASP.4.4.3), the electrostatic part of the potential only is written (exchange correlation is not added). This is desirable for the evaluation of the work-function, because the electrostatic potential converges more rapidly to the vacuum level than the total potential. However if the exchange correlation potential is to be included, change one line in main.F: ! comment out the following line to add exchange correlation ! INFO%LEXCHG=-1 CALL POTLOK(...) 想问的是为什么这里势能的能为是eV呢？是势能（V）和电荷（e / -e）[还是电荷密度]的乘积？ LOCPOT中数据的+/-号代表什么意思呢？哪个是吸引？哪个是排斥？ |
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