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标题: 求助：QE进行结构优化完第一个离子步即出错的问题 [打印本页]

作者
Author: Penson 时间: 2020-8-30 14:57
标题: 求助：QE进行结构优化完第一个离子步即出错的问题
本帖最后由 Penson 于 2020-8-31 12:17 编辑

采用社长推荐安装的QE6.5用30个核对24个原子的MnO2晶胞进行变胞结构优化，从Materials Project下载的cif，然后用cif2cell转的结构信息，输入文件如下：&CONTROL
  calculation = 'vc-relax'
  etot_conv_thr = 2.0000000000d-05
  forc_conv_thr = 1.0000000000d-04
  outdir = './out/'
  prefix = 'MnO2'
  pseudo_dir = '/home/room/bin/SSSP_efficiency_pseudos/'
  tprnfor = .true.
  tstress = .true.
  verbosity = 'high'
/
&SYSTEM
  ecutrho = 7.2000000000d+02
  ecutwfc = 6.0000000000d+01
  ibrav = 0
  A = 9.92008
  nat = 24
  ntyp = 2
/
&ELECTRONS
  conv_thr = 1.0000000000d-7
  electron_maxstep = 80
  mixing_beta = 0.7
/
&IONS
  ion_dynamics = 'bfgs'
/
&CELL
  cell_dynamics = 'bfgs'
/
CELL_PARAMETERS {alat}
  1.000000000000000 0.000000000000000 0.000000000000000
  0.000000000000000 1.000000000000000 0.000000000000000
  0.000000000000000 0.000000000000000 0.294867062215398
ATOMIC_SPECIES
  Mn 54.93800  mn_pbe_v1.5.uspp.F.UPF
O 15.99900  O.pbe-n-kjpaw_psl.0.1.UPF
ATOMIC_POSITIONS {crystal}
Mn 0.832977000000000 0.651683000000000 0.000000000000000
Mn 0.151683000000000 0.667023000000000 0.500000000000000
Mn 0.848317000000000 0.332977000000000 0.500000000000000
Mn 0.167023000000000 0.348317000000000 0.000000000000000
Mn 0.332977000000000 0.151683000000000 0.500000000000000
Mn 0.651683000000000 0.167023000000000 0.000000000000000
Mn 0.348317000000000 0.832977000000000 0.000000000000000
Mn 0.667023000000000 0.848317000000000 0.500000000000000
O 0.042619500000000 0.335170500000000 0.500000000000000
O 0.835170500000000 0.457380500000000 0.000000000000000
O 0.164829500000000 0.542619500000000 0.000000000000000
O 0.957380500000000 0.664829500000000 0.500000000000000
O 0.704098000000000 0.656439000000000 0.500000000000000
O 0.156439000000000 0.795902000000000 0.000000000000000
O 0.295902000000000 0.343561000000000 0.500000000000000
O 0.843561000000000 0.204098000000000 0.000000000000000
O 0.542619500000000 0.835170500000000 0.000000000000000
O 0.335170500000000 0.957380500000000 0.500000000000000
O 0.664829500000000 0.042619500000000 0.500000000000000
O 0.457380500000000 0.164829500000000 0.000000000000000
O 0.204098000000000 0.156439000000000 0.000000000000000
O 0.656439000000000 0.295902000000000 0.500000000000000
O 0.795902000000000 0.843561000000000 0.000000000000000
O 0.343561000000000 0.704098000000000 0.500000000000000
K_POINTS automatic
3 3 9 1 1 1

在完成了初始80个电子步的迭代后，准备进入第一个离子步时，出现如下图错误，似乎是并行计算出了问题

请问各位老师和同学知道是什么问题吗？该如何调整输入文件或使用核数？

作者
Author: sobereva 时间: 2020-8-31 03:41
贴图方式不对，仔细看置顶的新社员必读贴了解怎么正确贴图（前一阵子还专门给所有社员群发了消息特地强调怎么正确贴图。没用。）

作者
Author: Penson 时间: 2020-8-31 12:09

sobereva 发表于 2020-8-31 03:41
贴图方式不对，仔细看置顶的新社员必读贴了解怎么正确贴图（前一阵子还专门给所有社员群发了消息特地强调怎 ...

好的，社长，我去研究一下

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