LVTOT-tag

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在做全自洽计算时，打开选项
       LVTOT = T

It is recommended to avoid wrap around errors, when evaluating LOCPOT. This can be done by specifying PREC=High in the INCAR file.

      在2014年新版vasp（P_84,6.53节）中明确指出：“This tag determines whether the total local potential (file LOCPOT ) is written. Note that in VASP.5.2.12, the default is to write the entire local potential, including the exchange correlation potential (see also Sec. 6.54, if LVHAR=.TRUE. only the ionic and Hartree potential are written to the file, recovering the behaviour of older VASP versions).”

      注意：旧版本没有包含交换关联势，在P₄₅(5.19节)中指出“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.” 

       两种版本的联系：

       vasp4.4若想包含交换关联，则通过去注释（INFO%LEXCHG=-1）的方式加以解决，即"lf the exchange correlation potential is to be included, change one line in main.F, （simply search for LEXCHG=-1 in main.F）"

! comment out the following line to add exchange correlation
! INFO%LEXCHG=-1  (If the line LEXCHG=-1 is commented out, the exchange correlation is added.)
  CALL POTLOK(...)

         vasp5.3若想加速计算，以评估功函，也可以通过设置LVHAR=.TRUE 将交换关联去掉。在P₈₄(6.54节)中指出“It determines whether the total local potential (file LOCPOT )contains the entire local potential (ionic plus Hartree plus exchange correlation) or the electrostatic contributions only (ionic plus Hartree).”

参考链接：

[1] vasp 计算摘记：http://blog.sina.com.cn/s/blog_643fd9d20100ndr0.html

LVTOT-tag

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原文地址：http://www.cnblogs.com/panscience/p/4694095.html