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kunlun

金虫 (小有名气)

应助: 0 (幼儿园)
金币: 817.3
帖子: 52
在线: 55.5小时
虫号: 46093
注册: 2004-05-22
性别: GG

[求助] 程序莫名停止已有1人参与

最近打算用QE做点东西，程序很快就停止了，都没有进行正式的计算。我对QE不熟，麻烦大家给点帮助，谢谢！

&CONTROL
calculation = 'relax'
restart_mode='from_scratch',
prefix='FePc',
pseudo_dir = './',
outdir='./temp'
/
&SYSTEM
ibrav=  1,
celldm(1)=56.7,
nat=  57,
ntyp= 4,
ecutwfc = 55.0,
ecutrho = 220.0,
  & occupations='fixed',
smearing='gauss',
degauss=0.05,
nspin=2,
assume_isolated = 'martyna-tuckerman'
starting_magnetization(1)= 1,
  & lda_plus_u = .true.
  & Hubbard_U(1)= 1.d-20
  & Hubbard_U(2)= 1.d-20
  & nbnd = 380
/
&ELECTRONS
diagonalization='cg',
conv_thr = 1.D-5,
mixing_beta = 0.05D0,
electron_maxstep = 400,
/
&IONS
  & ion_dynamics = 'bfgs'
bfgs_ndim = 3
/
ATOMIC_SPECIES
  C  12.0  C.pw91-van_ak.UPF
  H  1.0  H.pw91-van_ak.UPF
  N  14.0  N.pw91-van_ak.UPF
  Fe 55.8  Fe.pw91-sp-van_ak.UPF
ATOMIC_POSITIONS
C 0.5237977 0.6400710 0.4999275
C 0.4760574 0.6400712 0.4999275
C 0.4514648 0.6805290 0.4999275
C 0.4760324 0.7209744 0.4999275
C 0.5238227 0.7209743 0.4999276
C 0.5483905 0.6805293 0.4999275
C 0.5377467 0.5931135 0.4999275
C 0.4621084 0.5931134 0.4999275
C 0.3597845 0.5237976 0.4999275
C 0.3597842 0.4760574 0.4999275
C 0.3193262 0.4514646 0.4999275
C 0.2788807 0.4760324 0.4999275
C 0.2788810 0.5238228 0.4999275
C 0.3193259 0.5483904 0.4999276
C 0.4067414 0.5377460 0.4999276
C 0.4067414 0.4621091 0.4999276
C 0.4760574 0.3597840 0.4999276
C 0.5237977 0.3597841 0.4999276
C 0.5483904 0.3193259 0.4999276
C 0.5238227 0.2788808 0.4999275
C 0.4760324 0.2788807 0.4999275
C 0.4514646 0.3193260 0.4999275
C 0.4621083 0.4067417 0.4999276
C 0.5377467 0.4067416 0.4999276
C 0.6400708 0.4760574 0.4999275
C 0.6400708 0.5237977 0.4999275
C 0.6805291 0.5483905 0.4999275
C 0.7209744 0.5238227 0.4999275
C 0.7209743 0.4760324 0.4999275
C 0.6805293 0.4514646 0.4999275
C 0.5931138 0.4621091 0.4999276
C 0.5931138 0.5377460 0.4999275
H 0.4145561 0.6800268 0.4999275
H 0.4580173 0.7532580 0.4999275
H 0.5418379 0.7532580 0.4999276
H 0.5852989 0.6800267 0.4999275
H 0.6800267 0.5852989 0.4999275
H 0.7532578 0.5418378 0.4999275
H 0.7532578 0.4580172 0.4999275
H 0.6800267 0.4145561 0.4999275
H 0.3198285 0.4145561 0.4999276
H 0.2465973 0.4580173 0.4999276
H 0.2465972 0.5418379 0.4999275
H 0.3198285 0.5852989 0.4999276
H 0.5852990 0.3198284 0.4999276
H 0.5418378 0.2465971 0.4999275
H 0.4580172 0.2465971 0.4999275
H 0.4145561 0.3198284 0.4999276
N 0.4999276 0.5650666 0.4999275
N 0.5650665 0.4999275 0.4999275
N 0.4999276 0.4347885 0.4999276
N 0.4347887 0.4999276 0.4999276
N 0.5806534 0.5806542 0.4999275
N 0.4192017 0.5806542 0.4999276
N 0.4192017 0.4192009 0.4999275
N 0.5806535 0.4192009 0.4999277
Fe 0.4999275 0.4999276 0.4999275
K_POINTS Gamma

程序运行到这里就停止了，也没有错误：

   Initial potential from superposition of free atoms
   Check: negative starting charge= -0.064431

   starting charge  199.49852, renormalised to  200.00000

   negative rho (up, down):  6.459E-02 0.000E+00
   Starting wfc are  189 randomized atomic wfcs

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