VASP 报错

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# 在 脚本/终端 中添加命令
ulimit -s unlimited
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# ~/yangsl/work/Ti-Al-Nb-Zr-V-Mo-MLIP/GSFE/Nb-GSFE-123/6
# ISYM=0
POSMAP internal error: symmetry equivalent atom not found,
  you might try decreasing or increasing SYMPREC by an order of magnitude.


# ~/yangsl/work/Ti-Al-Nb-Zr-V-Mo-MLIP/GSFE/V-GSFE/3-123/6
# ISYM=0
VERY BAD NEWS! internal error in subroutine PRICEL (probably precision problem, try to change SYMPREC in INCAR ?):
Sorry, number of cells and number of vectors did not agree.       3
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# ~/work/Ti-Al-Nb-Zr-V-Mo-MLIP/sia/Mo-sia/1-O
# 第一个离子步结束后就报错，部分原子受力过大，尝试减小 POTIM（默认 0.5）
# POTIM=0.2/0.1，未报错
Error EDDDAV: Call to ZHEGV failed. Returncode =  11 2  16
  • EDDRMM 警告：可不用管
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# 在电子步中，有时会出现该 warning，code 对应的数字会有不同，影响是否大
# 如何解决该问题（无统一的解决方法）
WARNING in EDDRMM: call to ZHEGV failed, returncode =   6  3      3
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# 一开始就报错，添加 ISYM=0 可解决
LAPACK: Routine ZPOTRF failed!           5           1           1
LAPACK: Routine ZPOTRF failed!
LAPACK: Routine ZPOTRF failed!          27           1           1
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BRMIX: very serious problems the old and the new charge density differ

# 解决方法
# 方式 1：在 INCAR 中添加
LSCALAPACK = .FALSE.

# 方式 2：在提交脚本中添加
export I_MPI_ADJUST_REDUCE=3
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WARNING: Sub-Space-Matrix is not hermitian in DAV

# 解决方法
# 方式 1：在 INCAR 中添加
KPAR = 2
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VERY BAD NEWS! internal error in subroutine IBZKPT:
Reciprocal lattice and k-lattice belong to different class of lattices. Often results are still useful...      48
  • 离子步中出现 ZBRENT 信息（可忽略？）
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# 没有标注 error 也没有标注 warning，计算最后是收敛
ZBRENT: interpolating
ZBRENT: can not locate minimum, use default step
ZBRENT: increasing intervall
ZBRENT: bracketing found
ZBRENT: interpolating

# ~/work/Ti-Al-Nb-Zr-V-Mo-MLIP/GSFE/Mo-GSFE-112/4
# 拷贝 CONTCAR 为 POSCAR 续算，无报错
ZBRENT: fatal error in bracketing
    please rerun with smaller EDIFF, or copy CONTCAR
    to POSCAR and continue