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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

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may-sucess

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大家好！我也是出现同样的问题，请多多帮助！我的INCAR是：
SYSTEM=WZ-AlN(1x1x1)
3 #Precsion of calculations
  4 #ICHARG=11
  5 ENCUT =400
  6 #PREC = Accurate
NBANDS=64
  9 #type of run
10 #ISIF=3
11 ISMEAR = 0
12 SIGMA = 0.05
13 #ISPIN=1
14 GGA = PE
15 IBRION=-1
16 NSW=0
17 #EDIFFG=-0.02
18 EDIFF=1E-8
19 NELM=1
20 #NSIM=4
21 #LMAXMIX=4
23 #HSE06
24 ALGO=GW0
25 LHFCALC = .TRUE.
26 HFSCREEN = 0.2
27 TIME = 0.4
28 #ENCUTFOCK = 0
29 #NKRED = 2 #########################
30 AEXX = 0.25
31 ALDAC =0.0
32 AGGAc =1.0
33 PRECFOCK = M
35 #LDOS
36 LORBIT=10
37 NEDOS=2000
38 EMIN=-30.0
39 EMAX=30.0
40 #OPTIC
41 LOPTICS = .TRUE.
42 NOMEGA = 50
出现问题是：
random initialization beyond band          65
38  the WAVECAR file was read sucessfully
39  initial charge from wavefunction
40  calculate exact exchange contribution
41
42  -----------------------------------------------------------------------------
43 |                                                                            |
44 |    EEEEEEE  RRRRRR RRRRRR OOOOOOO  RRRRRR    ###    ###    ###    |
45 |    E       R    R  R    R  O    O  R    R    ###    ###    ###    |
46 |    E       R    R  R    R  O    O  R    R    ###    ###    ###    |
47 |    EEEEE RRRRRR RRRRRR O    O  RRRRRR    #    #    #    |
48 |    E       R R R R O    O  R R                            |
49 |    E       R R R R O    O  R R    ###    ###    ###    |
50 |    EEEEEEE  R    R  R    R  OOOOOOO  R    R    ###    ###    ###    |
51 |                                                                            |
52 |    The derivative of the wavefunctions with respect to k (WAVEDER)       |
53 |    can not be found. You must redo the groundstate calculations          |
54 |    using LOPTICS=.TRUE. in order to write the WAVEDER file.             |
55 |                                                                            |
56  -----------------------------------------------------------------------------
57
58  the WAVEDER file was not read
59 energies w=
60 0.0 0.0 0.6 0.0 1.1 0.0 1.7 0.0 2.3 0.0
61 2.8 0.0 3.4 0.0 3.9 0.0 4.4 0.0 4.9 0.0
62 5.4 0.0 5.9 0.0 6.4 0.0 6.9 0.0 7.4 0.0
63 7.9 0.0 8.3 0.0 8.8 0.0 9.3 0.0 9.8 0.0
64 10.3 0.0  10.8 0.0  11.3 0.0  11.8 0.0  12.3 0.0
65 12.9 0.0  13.5 0.0  14.1 0.0  14.8 0.0  15.5 0.0
。。。。。
和
internal ERROR in RE_READ_KPOINTS: the total number of non zero k-points in the
  full Brillouine zone has changed       76       384