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xiaowu787

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[交流] 提示VERY BAD NEWS! ，但计算正常结束,什么原因？

提示VERY BAD NEWS! internal error in subroutine IBZKPT，但计算可以正常结束,什么原因？
Goole了一下，发现都不能解决

POSCAR

CODE:

CuO

5.108

       0.449215632728341      -0.333790133124511      -0.075172916020921

       0.449215632728341       0.333790133124511      -0.075172916020921

       0.000000000000000       0.000000000000000       1.000000000000000

 2 2

Direct

   0.5840000000000009  -0.5840000000000009   0.2500000000000000

  -0.5840000000000009   0.5840000000000009  -0.2500000000000000

  -0.0000000000000000   0.5000000000000000   0.0000000000000000

  -0.5000000000000000   0.0000000000000000   0.5000000000000000

INCAR

CODE:

SYSTEM = CuO

ENCUT = 500

ISTART = 0; ICHARG = 2

ISMEAR = -5; SIGMA = 0.1

NELM = 1200

NSW = 500; IBRION = 2

ISYM = 0

ISPIN=2

ISIF = 4

POTIM = 0.1

EDIFF = 1E-5; EDIFFG = -1E-3

LCHARG = .FALSE.

LWAVE  = .FALSE.

IALGO=48

GGA=91

VOSKOWN=1

PREC = Accurate

KPOINT

CODE:

Auto generation

0

Gamma

13 15 11

0 0 0

log文件

VERY BAD NEWS! internal error in subroutine IBZKPT:
Reciprocal lattice and k-lattice belong to different class of lattices.    168

VERY BAD NEWS! internal error in subroutine IBZKPT:
Reciprocal lattice and k-lattice belong to different class of lattices.    168
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ...          1
reading WAVECAR
entering main loop
   N    E                   dE          d eps    ncg    rms       rms(c)
RMM: 1 -0.111000441113E+01 -0.11100E+01 -0.31328E+04 68672 0.183E+03
RMM: 2 -0.105325653510E+02 -0.94226E+01 -0.54467E+03 68672 0.493E+02
RMM: 3 -0.696366514749E+00 0.98362E+01 -0.82686E+02 68672 0.248E+02
RMM: 4 -0.199164784624E+02 -0.19220E+02 -0.12792E+02 68672 0.119E+02
RMM: 5 -0.239808384094E+02 -0.40644E+01 -0.26771E+01 68672 0.514E+01
RMM: 6 -0.247790279218E+02 -0.79819E+00 -0.53542E+00 68672 0.255E+01
RMM: 7 -0.249492248533E+02 -0.17020E+00 -0.13288E+00 68672 0.123E+01
RMM: 8 -0.249880250376E+02 -0.38800E-01 -0.30665E-01 68672 0.637E+00
RMM: 9 -0.250027051619E+02 -0.14680E-01 -0.12837E-01159684 0.324E+00
RMM:  10 -0.250034361175E+02 -0.73096E-03 -0.10632E-02173782 0.730E-01
RMM:  11 -0.250034213505E+02 0.14767E-04 -0.44417E-04145028 0.170E-01
RMM:  12 -0.250034245992E+02 -0.32487E-05 -0.43607E-05100522 0.510E-02 0.205E+01
RMM:  13 -0.227667234115E+02 0.22367E+01 -0.44215E+01138163 0.579E+01 0.204E+01
RMM:  14 -0.195204157070E+02 0.32463E+01 -0.86197E+00137416 0.271E+01 0.350E+00
RMM:  15 -0.194838658328E+02 0.36550E-01 -0.16671E-01137354 0.371E+00 0.116E+00
RMM:  16 -0.194865580250E+02 -0.26922E-02 -0.36335E-02137374 0.214E+00 0.434E-01
RMM:  17 -0.194876898906E+02 -0.11319E-02 -0.54854E-03152091 0.619E-01 0.302E-01
RMM:  18 -0.194881194514E+02 -0.42956E-03 -0.10245E-03137818 0.287E-01 0.258E-01
RMM:  19 -0.194880618498E+02 0.57602E-04 -0.30158E-04134481 0.160E-01 0.740E-02
RMM:  20 -0.194880857419E+02 -0.23892E-04 -0.77162E-05124048 0.680E-02 0.402E-02
RMM:  21 -0.194880843673E+02 0.13746E-05 -0.11229E-05 82538 0.276E-02
1 F= -.19488084E+02 E0= -.19488084E+02  d E =-.194881E+02  mag=    0.0007
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch  0.000E+00
trial: gam= 0.00000 g(F)=  0.119E-02 g(S)=  0.111E-02 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value=  0.229E-02
bond charge predicted
   N    E                   dE          d eps    ncg    rms       rms(c)
RMM: 1 -0.194921433469E+02 -0.19492E+02 -0.11869E-01137344 0.239E+00 0.318E-01
RMM: 2 -0.194907311547E+02 0.14122E-02 -0.16585E-03137369 0.478E-01 0.164E-01
RMM: 3 -0.194902982796E+02 0.43288E-03 -0.57137E-04138014 0.161E-01 0.789E-02
RMM: 4 -0.194902747192E+02 0.23560E-04 -0.72503E-05112254 0.730E-02 0.483E-02
RMM: 5 -0.194902640124E+02 0.10707E-04 -0.18026E-05 82621 0.406E-02 0.171E-02
RMM: 6 -0.194902641384E+02 -0.12601E-06 -0.64535E-06 75433 0.260E-02
2 F= -.19490264E+02 E0= -.19490264E+02  d E =-.217977E-02  mag=    0.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.002180  1 .order -0.002169 -0.002295 -0.002044
step: 4.0000(harm=  9.1568)  dis= 0.00957  next Energy= -19.498590 (dE=-0.105E-01)
bond charge predicted
   N    E                   dE          d eps    ncg    rms       rms(c)
RMM: 1 -0.195121177269E+02 -0.19512E+02 -0.10690E+00137344 0.718E+00 0.953E-01
RMM: 2 -0.194994090439E+02 0.12709E-01 -0.15016E-02137466 0.143E+00 0.491E-01
RMM: 3 -0.194953676226E+02 0.40414E-02 -0.52680E-03147138 0.485E-01 0.167E-01
RMM: 4 -0.194953680376E+02 -0.41500E-06 -0.69886E-04139674 0.208E-01 0.194E-01
RMM: 5 -0.194951858061E+02 0.18223E-03 -0.25913E-04129357 0.135E-01 0.630E-02
RMM: 6 -0.194951746161E+02 0.11190E-04 -0.43497E-05103964 0.568E-02 0.259E-02
RMM: 7 -0.194951738890E+02 0.72717E-06 -0.11789E-05 76948 0.296E-02
3 F= -.19495174E+02 E0= -.19495174E+02  d E =-.708952E-02  mag=    0.0000
curvature:  -2.75 expect dE=-0.188E-02 dE for cont linesearch -0.170E-02
ZBRENT: increasing intervall
opt :  10.0000  next Energy= -19.497188 (dE=-0.910E-02)

[ Last edited by xiaowu787 on 2011-7-6 at 17:17 ]

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