Vaspkit 681计算无故报错

最近在做反铁磁材料的电子电导的计算，根据文献中τ弛豫时间值，用Vaspkit 681和682命令替代BoltztraP软件。通过681生成特定KPOINTS后进行SCF计算，发现一个错误，如下所示，log日志里没有任何提示，OUTCAR也没有任何说明，对称性搜寻结束直接报错，而正常SCF又是已经跑通过的了，整得我一度想用BoltztraP，但奈何超算上部署老代码很困难，组内小工作站又在跑别的。半夜睡不着起床试了相同材料的不同晶相（非反铁磁），发现是正常跑通的，遂对比了INCAR文件，主要差异在ISMEAR，反铁磁设置的为-5，而非反铁磁相设置的为0。猜想可能是ISMEAR设置差异导致vasp跑SCF报错，修改后遂成功，特此记录以帮助更多人。

running on   72 total cores
 distrk:  each k-point on    9 cores,    8 groups
 distr:  one band on    9 cores,    1 groups
 using from now: INCAR     
 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Mar 18 2021 20:30:24) complex          
  
 POSCAR found type information on POSCAR  Ti O 
 POSCAR found :  2 types and      32 ions
 scaLAPACK will be used

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|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|      You have enabled k-point parallelism (KPAR>1).                         |
|      This developmental code was originally  written by Paul Kent at ORNL,  |
|      and carefully double checked in Vienna.                                |
|      GW as well as linear response parallelism added by Martijn Marsman     |
|      and Georg Kresse.                                                      |
|      Carefully verify results versus KPAR=1.                                |
|      Report problems to Paul Kent and Vienna.                               |
|                                                                             |
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|  ADVICE TO THIS USER RUNNING 'VASP/VAMP'   (HEAR YOUR MASTER'S VOICE ...):  |
|                                                                             |
|      You have a (more or less) 'large supercell' and for larger cells       |
|      it might be more efficient to use real space projection opertators     |
|      So try LREAL= Auto  in the INCAR   file.                               |
|      Mind:          For very  accurate calculation you might also keep the  |
|      reciprocal projection scheme          (i.e. LREAL=.FALSE.)             |
|                                                                             |
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|                                                                             |
|  ADVICE TO THIS USER RUNNING 'VASP/VAMP'   (HEAR YOUR MASTER'S VOICE ...):  |
|                                                                             |
|      You enforced a specific xc-type in the INCAR file,                     |
|      a different type was found on the POTCAR file                          |
|          I HOPE YOU KNOW, WHAT YOU ARE  DOING                               |
|                                                                             |
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 LDA part: xc-table for Pade appr. of Perdew

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|     EEEEEEE  RRRRRR   RRRRRR   OOOOOOO  RRRRRR      ###     ###     ###     |
|     E        R     R  R     R  O     O  R     R     ###     ###     ###     |
|     E        R     R  R     R  O     O  R     R     ###     ###     ###     |
|     EEEEE    RRRRRR   RRRRRR   O     O  RRRRRR       #       #       #      |
|     E        R   R    R   R    O     O  R   R                               |
|     E        R    R   R    R   O     O  R    R      ###     ###     ###     |
|     EEEEEEE  R     R  R     R  OOOOOOO  R     R     ###     ###     ###     |
|                                                                             |
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