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专业: 凝聚态物性 II ：电子结构

[求助] 晶体结构优化时，出现 internal ERROR SETYLM_AUG 如何解决？

我要优化一个自己建的晶体结构，然后观察优化后两个原子间的距离，但优化结果变成这个样子就优化不动了，请问什么原因呀，各位大牛，请赐教！下面有我输入文件的内容。

#出现问题#
entering main loop
   N    E                   dE          d eps    ncg    rms       rms(c)
RMM: 1    0.156212905472E+03 0.15621E+03 -0.28887E+03 432 0.391E+02
RMM: 2    0.173242846533E+03 0.17030E+02 -0.57881E+02 432 0.106E+02
RMM: 3    0.494885987050E+02 -0.12375E+03 -0.10744E+03 432 0.135E+02
RMM: 4    0.303448485432E+02 -0.19144E+02 -0.26015E+02 432 0.965E+01
RMM: 5    0.175835206199E+02 -0.12761E+02 -0.12737E+02 432 0.636E+01
RMM: 6    0.202356489003E+02 0.26521E+01 0.15270E+01 432 0.460E+01
RMM: 7    0.189574252308E+02 -0.12782E+01 -0.24002E+01 432 0.440E+01
RMM: 8    0.200230372366E+02 0.10656E+01 0.35297E-01 432 0.417E+01
RMM: 9    0.677195916632E+01 -0.13251E+02 -0.14265E+02  1163 0.425E+01
RMM:  10    0.104076689441E+02 0.36357E+01 -0.19654E+01  1100 0.162E+01
RMM:  11    0.968424051024E+01 -0.72343E+00 -0.63593E+00  1174 0.613E+00
RMM:  12    0.915672009173E+01 -0.52752E+00 -0.50004E+00  1220 0.391E+00 0.640E+00
RMM:  13    0.106803923159E+02 0.15237E+01 -0.42614E+00 976 0.688E+00 0.230E+00
RMM:  14    0.107611353181E+02 0.80743E-01 -0.18660E+00  1026 0.386E+00 0.121E+00
RMM:  15    0.107213571655E+02 -0.39778E-01 -0.35637E-01  1005 0.237E+00 0.769E-01
RMM:  16    0.107376199774E+02 0.16263E-01 -0.74665E-02  1064 0.923E-01 0.541E-01
RMM:  17    0.107520629933E+02 0.14443E-01 -0.61685E-02  1035 0.777E-01 0.380E-01
RMM:  18    0.107446089883E+02 -0.74540E-02 -0.17842E-02  1088 0.486E-01 0.223E-01
RMM:  19    0.107444968855E+02 -0.11210E-03 -0.15385E-02 976 0.397E-01 0.894E-02
RMM:  20    0.107388407017E+02 -0.56562E-02 -0.41935E-03  1010 0.246E-01 0.570E-02
RMM:  21    0.107375362655E+02 -0.13044E-02 -0.12688E-03  1026 0.121E-01 0.598E-02
RMM:  22    0.107367754413E+02 -0.76082E-03 -0.75601E-04  1045 0.103E-01 0.181E-02
RMM:  23    0.107364791122E+02 -0.29633E-03 -0.25315E-04  1062 0.582E-02 0.362E-02
RMM:  24    0.107364220994E+02 -0.57013E-04 -0.77483E-05 999 0.455E-02 0.108E-02
RMM:  25    0.107364120113E+02 -0.10088E-04 -0.40717E-05  1021 0.266E-02 0.793E-03
RMM:  26    0.107364122395E+02 0.22821E-06 -0.94519E-06 954 0.103E-02
1 F= 0.10736412E+02 E0= 0.10770086E+02  d E =0.107364E+02
quench:  g(F)=  0.000E+00 g(S)=  0.000E+00 dE (1.order)= NaN
bond charge predicted
   N    E                   dE          d eps    ncg    rms       rms(c)
internal ERROR SETYLM_AUG:       -31       -31       541       13
      -32       91       -32

#我的输入文件#
INCAR :
ISTART =    0
NELM = 60
NELMIN = 4
EDIFF  = 1E-06
## EDIFFG = -0.001

  ENCUT  =  500.0  eV
  PSTRESS = 0

NSW = 20
IBRION =    3
ISIF =    2

  ISYM = 1    # 0-nonsym 1-usesym 2-fastsym
  POTIM  = 0.100 time-step for ion-motion (fs)

IALGO  =    48 algorithm
LDIAG  =    T sub-space diagonalisation
LREAL= Auto

POSCAR:
system
1.0
      8.0000000000       0.0000000000       0.0000000000
      0.0000000000       8.0000000000       0.0000000000
      0.0000000000       0.0000000000       10.0000000000
Si Ca
1 1
Selective dynamics
Direct
   0.200000003       0.500000000       0.500000000  F  F  F
   0.509999990       0.500000000       0.500000000  F  F  T

KPOINTS:
Gutomatic mech
0
Gamma
5  5  4
0  0  0

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