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liwei4361556

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[求助] HSE計算提示 wrong number of G-vectors

請教下各位老師，

用QE-6.5進(jìn)行單K點HSE計算，但提如下錯誤，請問下該如何解決，謝謝了。

############輸入文件############
&SYSTEM
  ibrav = 0,
  nat = 14,
  ntyp = 4,
  celldm(1) = 1.8897,
  nspin = 1,
  ecutwfc = 30,
  ecutrho = 60 ,
  tot_charge = 0.0,
!  starting_magnetization(1) = 0.01
input_dft='hse'
exxdiv_treatment = 'gygi-baldereschi'
ecutvcut = 0.7
x_gamma_extrapolation = .true.
  occupations = 'smearing',
  smearing = 'gaussian',
  degauss = 0.005,
!  nosym = .true.,
!!       nqx1 = 1
!       nqx2 = 1
!       nqx3 = 1
/

&ELECTRONS
  electron_maxstep = 300,
  conv_thr = 1.D-5,
  mixing_beta = 0.45,
/

&IONS
  ion_dynamics = 'verlet',
  ion_temperature = 'andersen',
  tempw = 300.00 ,
  nraise = 1,
/

ATOMIC_SPECIES
S 32.065  S.pbe-n-rrkjus_psl.0.1.UPF
Cu 63.546 Cu.pbe-dn-rrkjus_psl.1.0.0.UPF
Zn 65.380 Zn.pbe-dnl-rrkjus_psl.1.0.0.UPF
Sn 118.71 Sn.pbe-dn-rrkjus_psl.1.0.0.UPF

K_POINTS crystal
1
0 0 0 1

#############錯誤信息#############
   the Fermi energy is    3.4086 ev

! total energy             = -970.60166092 Ry
   Harris-Foulkes estimate = -970.60166099 Ry
   estimated scf accuracy <    0.00000031 Ry

   convergence has been achieved in  17 iterations

   Using ACE for calculation of exact exchange

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
   Error in routine ggens (1):
   wrong  number of G-vectors
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

   stopping ...

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
   Error in routine ggens (1):
   wrong  number of G-vectors

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1樓 2020-03-25 18:43:58

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小軒365

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請問，樓主這個問題解決了嗎？是什么原因啊？

贊一下

回復(fù)此樓

2樓2022-06-13 09:41:54