vasp问题记录(会更新)

请求解答~
（遇到的问题查到解决方案也会相应更新）

1.单原子放在格子里进行静态计算时，想测下ENCUT对E的影响，然后在计算过程中发现：
只改变INCAR中ENCUT参数，
ENCUT=450时，计算正常，提示reached accuracy；
ENCUT=700时，计算开始提示如下图，暂时没找到办法解决

不止限于改ENCUT，当定ENCUT只改K点或者简单更改lattice vector时，也会出现上述警告（很懵）
admin回答1：this is no error, the output just gives a hint that the way how T is calculated has changed with respect to previous VASP releases.
admin回答2：the error indiactes that the overlap matrix could not be factorized.【重叠矩阵无法分解？】
If you can run the same executable of vasp for different systems, please check your geometry input, most probably the distance between some of the ions is unreasonable.
admin回答3：at which electronic step does this error occur? Have you tired whether the error persists if you give reasonable starting guesses for MAGMOM and if you reduce the mixing parameters?（AMIX,BMIX）
user answer：change IALGO(38 or 48) 【不太确定效果，可能无效】
If the ZPOTRF error occurs in the very first step, please first of all have a look whether your geometry input is resonable to give a reaonable starting density (i.e. check the atomic distances as written in OUTCAR).
mou虫：其实,这里的warning只是让楼主知道,vasp的code里面对于温度的计算部分,算法有了改进.你应该去看看manual,如果你真的很在乎这个温度控制的话.要不然,就接着计算吧,没事没事，

2.同样的单原子模型，想计算一下ZPE，开始计算时正常，计算个20-30步，又出现以下警告：【DOF-自由度】

查了一下，有说不用删NPAR，直接把NPAR=核数就行，改了试试;【有用，直接NPAR=核数】
user1 answer：The difference between vasp 4.6 and vasp 5 is that vasp 5 changes the k-point mesh on the fly to adopt to the symmetry of the displaced geometry. The ability to do so is dependent on the memory distribution, which is why you have to set the NPAR tag to the default value in order set the distribution correctly.
My guess to why you still get a problem if you only have one k-point(gamma), is that vasp is probably calling the change k-point routine and checks the memory distribution mode before it checks that you only have one point. But I might be wrong. I haven't looked into the gamma-point only mode.
It's not a bug, it's a feature. ;-) Perhaps somebody out of the VASP team could change this for the gamma-point version, please please please.
admin回答1:please try to 1) increase the number of parallel CPUs (for the incerased memory demand)
AND 2) set NPAR to the number of CPUs you use for this job explicitely;
希望各位多多赐教，先行谢过
user2 answer: Check the header of your OUTCAR file. However, the best way is always to not specify NPAR in the INCAR file since VASP then defaults NPAR to the number of nodes.
Please also notice that when the k-point grid is changed, the number of irreducible k-points increases (due to the lower symmetry). This gives rise to larger memory consumption. Therefore in addition please check if your memory is sufficient.
user3 answer:改lattice vector；