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B.C.Wang

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[交流] 【求助】GW0-Band structure erro

我现在正在用GW计算能带，计算过程中出现了下面的错误：
trying to continue reading WAVECAR, but it might fail
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ...(          1 )
reading WAVECAR
the WAVECAR file was read sucessfully
calculate exact exchange contribution

-----------------------------------------------------------------------------
|                                                                            |
|    EEEEEEE  RRRRRR RRRRRR OOOOOOO  RRRRRR    ###    ###    ###    |
|    E       R    R  R    R  O    O  R    R    ###    ###    ###    |
|    E       R    R  R    R  O    O  R    R    ###    ###    ###    |
|    EEEEE RRRRRR RRRRRR O    O  RRRRRR    #    #    #    |
|    E       R R R R O    O  R R                            |
|    E       R R R R O    O  R R    ###    ###    ###    |
|    EEEEEEE  R    R  R    R  OOOOOOO  R    R    ###    ###    ###    |
|                                                                            |
|    The derivative of the wavefunctions with respect to k (WAVEDER)       |
|    can not be found. You must redo the groundstate calculations          |
|    using LOPTICS=.TRUE. in order to write the WAVEDER file.             |
|                                                                            |
-----------------------------------------------------------------------------

the WAVEDER file was not read
energies w=
0.0 0.0 0.4 0.0 0.7 0.0 1.1 0.0 1.5 0.0
1.8 0.0 2.2 0.0 2.5 0.0 2.9 0.0 3.2 0.0
3.6 0.0 3.9 0.0 4.3 0.0 4.6 0.0 4.9 0.0
5.3 0.0 5.6 0.0 5.9 0.0 6.3 0.0 6.6 0.0
6.9 0.0 7.2 0.0 7.5 0.0 7.8 0.0 8.1 0.0
8.4 0.0 8.7 0.0 9.0 0.0 9.3 0.0 9.6 0.0
9.9 0.0  10.3 0.0  10.6 0.0  10.9 0.0  11.2 0.0
  11.5 0.0  11.8 0.0  12.1 0.0  12.4 0.0  12.8 0.0
  13.1 0.0  13.4 0.0  13.8 0.0  14.1 0.0  14.5 0.0
  14.8 0.0  15.2 0.0  15.6 0.0  16.0 0.0  16.4 0.0
  16.8 0.0  17.2 0.0  17.7 0.0  18.1 0.0  18.6 0.0
  19.1 0.0  19.7 0.0  20.2 0.0  20.8 0.0  21.5 0.0
  22.1 0.0  22.8 0.0  23.6 0.0  24.4 0.0  25.2 0.0
  26.1 0.0  27.1 0.0  28.2 0.0  29.4 0.0  30.7 0.0
  32.1 0.0  33.7 0.0  35.4 0.0  37.4 0.0  39.6 0.0
  42.1 0.0  45.0 0.0  48.4 0.0  52.3 0.0  57.0 0.0
internal ERROR in RE_READ_KPOINTS: the total number of non zero k-points in the
  full Brillouine zone has changed       399       798
internal ERROR in RE_READ_KPOINTS: the total number of non zero k-points in the
  full Brillouine zone has changed       399       798
internal ERROR in RE_READ_KPOINTS: the total number of non zero k-points in the
  full Brillouine zone has changed       399       798
internal ERROR in RE_READ_KPOINTS: the total number of non zero k-points in the
  full Brillouine zone has changed       399       798
internal ERROR in RE_READ_KPOINTS: the total number of non zero k-points in the
  full Brillouine zone has changed       399       798
internal ERROR in RE_READ_KPOINTS: the total number of non zero k-points in the
  full Brillouine zone has changed       399       798
internal ERROR in RE_READ_KPOINTS: the total number of non zero k-points in the
  full Brillouine zone has changed       399       798
我的INCAR文件为：
Start parameters:
  ISPIN = 1          non-spin polarized calculation?
  PREC = Accurate    other possibilities: Normal - Low|Medium|High
  LREAL = .FALSE.
  ISTART  = 1
  ICHARG  = 11
#  ROPT=1E-3 1E-3 1E-3
Electronic relaxation:
#  ALGO = Fast       algorithm Normal-Blocked Davidson Very_Fast-RMM-DIIS Fast-Mixture
  EDIFF  = 1E-05    stopping criterion
  EDIFFG = -0.01
  IALGO=48
Ionic relaxation:
  NSW = 0       number of ionic relaxation steps
  IBRION = -1          update method -1-no 0-MD 1-quasi Newton 2-CG 3-damped MD 5-Hessian
#  POTIM  = 0.1       step size | timestep | scale optimization
#  ISIF = 3          relax 2-only atoms 3-everything 4-atoms,cellshape 5-cellshapE
  ENCUT  = 600
DOS related options:
  ISMEAR = 0       smearing 0-Gaussian 1-Methfessel-Paxton -5-tetrahedron-Blöchl
  SIGMA  = 0.05       width
  NEDOS  = 1000
  NBANDS = 48
  NPAR = 16
Analysis:
  LORBIT = 11    orbital analysis False-no 10-DOSCAR & PROOUT 11-lm decomp 12-phases
#  LOPTICS = .TRUE.
Hydrid-Functional
#  LHFCALC = .TRUE.
# ALGO    = All
#  TIME    = 0.4
#  HFSCREEN  = 0.2
#  ENCUTFOCK = 0
#  NKRED    = 2
#  PRECFOCK  = A
  NELM    = 1
  ALGO    = GW0
  NOMEGA = 80
  ENCUTGW = 150
不知道为何出错，请高手指点！谢谢

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1楼2011-03-23 00:46:02

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

may-sucess

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小木虫(金币+0.5):给个红包，谢谢回帖

我的KPOINTS文件是：计算OPTICS步骤的K点加上高对称点，如下：
0.50000000000000 0.00000000000000 0.50000000000000          3
39 0.12500000000000 0.12500000000000 0.50000000000000          6
40 0.25000000000000 0.12500000000000 0.50000000000000          12
41 0.37500000000000 0.12500000000000 0.50000000000000          12
42 0.25000000000000 0.25000000000000 0.50000000000000          6
43 0.37500000000000 0.25000000000000 0.50000000000000          6
44  0.0000000E+00  0.0000000E+00  0.5555556E-01  0
45  0.0000000E+00  0.0000000E+00  0.1111111E+00  0
46  0.0000000E+00  0.0000000E+00  0.2222222E+00  0
47  0.0000000E+00  0.0000000E+00  0.2777778E+00  0
48  0.0000000E+00  0.0000000E+00  0.3888889E+00  0
49  0.0000000E+00  0.0000000E+00  0.4444444E+00  0
50 -0.3703333E-01  0.7407444E-01  0.5000000E+00  0
51 -0.7406667E-01  0.1481489E+00  0.5000000E+00  0
52 -0.1111000E+00  0.2222233E+00  0.5000000E+00  0
53 -0.1481333E+00  0.2962978E+00  0.5000000E+00  0
54 -0.1851667E+00  0.3703722E+00  0.5000000E+00  0
。。。。。。。。。。。。。。。。
其中没有重复的K点，望多多帮助哈！