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zll201101金蟲 (正式寫手)
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[求助]
LOCPOT file中勢(shì)能的單位為什么是eV？
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最近看VASP手冊(cè)看到關(guān)于LOCPOT文件的說明如下： 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(...) 想問的是為什么這里勢(shì)能的能為是eV呢？是勢(shì)能（V）和電荷（e / -e）[還是電荷密度]的乘積？ LOCPOT中數(shù)據(jù)的+/-號(hào)代表什么意思呢？哪個(gè)是吸引？哪個(gè)是排斥？ |
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