VAPS的报错处理。VASP提示离子距离太近的警告会导致 The distance between some ions is very small；scaLAPACK: Routine ZPOTRF

VASP提示离子距离太近的警告会导致@TOC

vasp报错的信息提示

POSCAR found : 6 types and 108 ions
scaLAPACK will be used
LDA part: xc-table for Pade appr. of Perdew

| |
| 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 !!! |
| |
| The distance between some ions is very small |
| please check the nearest neigbor list in the OUTCAR file |
| I HOPE YOU KNOW, WHAT YOU ARE DOING |

generate k-points for: 3 3 3
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning …
WAVECAR not read
scaLAPACK: Routine ZPOTRF ZTRTRI failed! 16 1 1
scaLAPACK: Routine ZPOTRF ZTRTRI failed! 16 1 1
LAPACK: Routine ZTRTRI failed!
scaLAPACK: Routine ZPOTRF ZTRTRI failed! 16 1 1

解决方法

这一般是由于盒子太小，在边界的地方，原子发生了重叠，通过改变POSCAR的盒子的大小就可以解决