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[求助]
HSE计算提示 wrong number of G-vectors
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请教下各位老师， 用QE-6.5进行单K点HSE计算，但提如下错误，请问下该如何解决，谢谢了。 ############输入文件############ &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 #############错误信息############# 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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2楼2022-06-13 09:41:54