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happy222zw

银虫 (初入文坛)

应助: 0 (幼儿园)
金币: 749.8
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在线: 151.5小时
虫号: 2060955
注册: 2012-10-14
专业: 能源化工

[求助] PWscf计算Au13团簇吸附时出现错误

计算时出现错误
   iteration #  1    ecut= 40.00 Ry    beta=0.10
   Davidson diagonalization with overlap
rank 2 in job 1  t3702_42272 caused collective abort of all ranks
  exit status of rank 2: killed by signal 9
err文件中提醒：User defined signal 2
附上我的输入文件
&control
prefix='Au13-BO2',
calculation = "relax",
restart_mode='from_scratch',
pseudo_dir='/lustre/chengdj/pseudo',
outdir='/lustre/chengdj/tmp',
nstep=200,
/
&system
ibrav=0,
nat=15,
ntyp=2,
ecutwfc = 40,
ecutrho = 400,
occupations='smearing',
smearing='marzari-vanderbilt',
degauss=0.02,
nspin = 2,
starting_magnetization(1)=0.7,
starting_magnetization(2)=0.7,
/
&electrons
conv_thr = 1.0e-6,
mixing_mode='local-TF',
mixing_beta = 0.1D0,
/
&IONS
  bfgs_ndim       = 3,
  pot_extrapolation = "second_order",
  wfc_extrapolation = "second_order",
/
CELL_PARAMETERS cubic
30.0  0.0  0.0
0.0 30.0  0.0
0.0  0.0 30.0
ATOMIC_SPECIES
Au 196.966 Au.pbe-nd-rrkjus.UPF
O  15.999  O.pbe-rrkjus.UPF
ATOMIC_POSITIONS angstrom
Au    0.044651616  -0.099681406  -0.038822571
Au    -0.087568678  -0.157514023 2.745276918
Au    0.834545033  -2.468197440 1.195164079
Au    -1.973082340  -1.663702383 1.078864906
Au    -2.073739367 1.265138183 1.148400800
Au    0.673751384 2.271164871 1.285359635
Au    2.470401897  -0.038004466 1.327100705
Au    -0.585343707  -2.461296460  -1.374471999
Au    -2.382495765  -0.147853518  -1.401323441
Au    -0.742383163 2.271016295  -1.271198176
Au    2.067535898 1.454564926  -1.164228160
Au    2.166579927  -1.469577086  -1.214855534
Au    0.181273084  -0.038385925  -2.823867038
O       0.05449905 3.43322069 -0.02189428
O       0.19696105 4.85053900 -0.11127199
K_POINTS gamma
刚刚接触量化计算，诸多不明白，望指导！

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