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guoshukuan

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[交流] hybrid 杂化泛函能量不收敛

我在用HSE06杂化泛函计算8个原子的si，其中一个被Fe替代时，结构优化不收敛，而且能量为正值，请求算过的高手指点迷津，谢谢。
INCAR:

general:
System = Si and Fe
GGA=PS
LHFCALC= .TRUE. ; HFSCREEN=0.2
TIME=0.4
PRECFOCK=A
ENCUT=320
ALGO=Damped
# IALGO=48
ISTART=1 ; ICHARG=2
EDIFF=1E-5 ; EDIFFG= -0.001
IBRION=2
ISMEAR=0  ; SIGMA=0.1
LWAVE= .F.
# LCHARG=.F.
NSW=60
AEXX=0.25
ISIF=3
MAGMOM=7*1  1*4
ISPIN=2

POSCAR:

Si and Fe
1.00000000000000
   5.4299999999999997 0.0000000000000000 0.0000000000000000
   0.0000000000000000 5.4299999999999997 0.0000000000000000
   0.0000000000000000 0.0000000000000000 5.4299999999999997
7 1
Selective dynamics
Direct
  0.0091817096424798  0.0091817096424798  0.0091817096424798 T T T
  0.0091817096424798  0.4908182903575202  0.4908182903575202 T T T
  0.4908182903575202  0.0091817096424798  0.4908182903575202 T T T
  0.4908182903575202  0.4908182903575202  0.0091817096424798 T T T
  0.7500000000000000  0.2500000000000000  0.7500000000000000 T T T
  0.2500000000000000  0.7500000000000000  0.7500000000000000 T T T
  0.7500000000000000  0.7500000000000000  0.2500000000000000 T T T
  0.2500000000000000  0.2500000000000000  0.2500000000000000 T T T

KPOINTS:

K-Points
0
Monkhorst Pack
  5  5  5
  0  0  0
输出点子步能量：

free energy TOTEN  =    -50.17243544 eV
  free energy TOTEN  =    103.21275248 eV
  free energy TOTEN  =    182.01042277 eV
  free energy TOTEN  =    362.01174714 eV
  free energy TOTEN  =    275.36280069 eV
  free energy TOTEN  =       58.40916499 eV
  free energy TOTEN  =    233.99644103 eV
  free energy TOTEN  =    171.05094863 eV
  free energy TOTEN  =    323.28251829 eV
  free energy TOTEN  =    268.82301938 eV
  free energy TOTEN  =       79.10786303 eV
  free energy TOTEN  =    209.15048655 eV
  free energy TOTEN  =    171.23408273 eV
  free energy TOTEN  =    280.17039047 eV
  free energy TOTEN  =    169.99714955 eV
  free energy TOTEN  =    211.99923143 eV
  free energy TOTEN  =    138.28970481 eV
  free energy TOTEN  =    204.38295824 eV
  free energy TOTEN  =    168.47022463 eV
  free energy TOTEN  =    259.48589798 eV
  free energy TOTEN  =       -2.16399520 eV
  free energy TOTEN  =    224.62691572 eV
  free energy TOTEN  =    255.72806543 eV
  free energy TOTEN  =    249.94290905 eV
  free energy TOTEN  =       -6.60880192 eV
  free energy TOTEN  =    219.21579666 eV
  free energy TOTEN  =    209.62226102 eV
  free energy TOTEN  =    268.47228623 eV
  free energy TOTEN  =       -7.55242431 eV
  free energy TOTEN  =    223.53900264 eV

当一个离子步结束后出现报错如下：

LAPACK: Routine ZPOTRF failed!       32
WARNING: CNORMN: search vector ill defined
WARNING: CNORMN: search vector ill defined
并终止计算，不知是什么原因，望高手指教，谢谢！

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