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凯旋1029

铁虫 (初入文坛)

应助: 0 (幼儿园)
金币: 139.5
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在线: 78.6小时
虫号: 4055809
注册: 2015-09-07
专业: 光子与光电子器件

[求助] 在CP运行中关于Error in routine ortho (1): ortho went bananas报错

我在运行cp.x过程中，遇到了“ortho went bananas”这个报错，弄了很久都没找到问题在哪里，有人能帮我看一下么？下面是我的输入文件：
  &CONTROL
  calculation = 'cp'
  dt = 2.0
  iprint = 10
  isave = 100
  ndr = 52
  ndw = 53
  nstep = 10000
  outdir = './out/'
  prefix = 'ABX3wfopt'
  restart_mode = 'restart'
  verbosity = 'high'
  wf_collect = .false.
  ekin_conv_thr=1.e-5,
  etot_conv_thr=1.e-7,
  forc_conv_thr=1.e-5,
  pseudo_dir='./'
/
&SYSTEM
  ecutrho = 120.0
  ecutwfc = 30.0
  ibrav = 7
  celldm(1)=33.1948
  celldm(3)=1.4459
  nat = 96
  ntyp = 5
  nr1b = 24
  nr2b = 24
  nr3b = 24
  /
&ELECTRONS
  electron_damping = 0.1
  electron_dynamics = 'damp'
  emass = 400
  emass_cutoff = 3.0
  electron_temperature = 'not_controlled'
/
&IONS
  ion_dynamics = 'damp'
  ion_damping=0.02
  ion_temperature='not_controlled'
/
ATOMIC_SPECIES
Pb 207.2 Pb.pbe-dn-rrkjus_psl.0.2.2.UPF
I 126.9 I.pbe-n-rrkjus_psl.0.2.UPF
C 12.0 C.pbe-n-rrkjus_psl.0.1.UPF
N 14.0 N.pbe-n-rrkjus_psl.0.1.UPF
H 1.0 H.pbe-rrkjus_psl.0.1.UPF
ATOMIC_POSITIONS angstrom
Pb    4.2403 4.7040 6.2142
Pb    13.0233 4.7040 6.2142
Pb    4.2403 13.4870 6.2142
Pb    13.0233 13.4870 6.2142
Pb    4.2403 4.7040 18.9132
Pb    13.0233 4.7040 18.9132
Pb    4.2403 13.4870 18.9
谢谢啦

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