[交流] 【求助】如何设置NELMDL 已有5人参与

WARNING: random wavefunctions but no delay for mixing, default for NELMDL

if you are starting from random wavefunction,its not xpected that it ll be any near to real1.......so u better give a delay(NELMDL tag):"Choosing a 'delay' for starting the charge density update becomes essential in all cases where the SC-convergence is very bad" for more information and why's do refer the manual
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All this warning means is that you didn't explicitly specify NELMDL, so it will use the default……You can set NELMDL explicitly in your INCAR, but if you're fine with the default, you can leave it alone.

Choosing a ’delay’ for starting the charge density update becomes essential in all cases where the SC-convergenceis very bad (e.g. surfaces or molecules/clusters chains). Without setting a delay VASP will probably not converge or at least the convergence speed is slowed down.

Originally posted by gleerat at 2010-11-18 18:11:59:
提交任务之后，在屏显输出中有
在官方论坛上对这个警告的解释是，没有设置NEMLDL会导致收敛问题

vasp说明书上说道
那么对于控制“非自洽延迟步数”的NELMDL，应该如何设置呢？

Originally posted by 真实的自我 at 2010-11-19 08:47:50:

我在网上看过可以设置NEMLDL=-5，具体怎么选择不太清楚

Originally posted by bnliu at 2010-11-19 08:57:53:
你可以再OUTCAR查找一下看NEMLDL的值，或查看一下WARNING，我之前算东西出现错误就是根据OUTCAR中进行的修改，不过我的问题跟你的不一样，不知道能不能帮上忙