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yehongzhou

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注册: 2012-07-05
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[交流] 运行 Quantum Espresso 的 pwscf 时出现 namelist error #19 已有2人参与

如题，刚学QE，想自己优化一下 CH_4 分子作为例子，就照着 PW 目录下
example02里面优化 CO 分子的输入文件写了一个。单胞选的是SC，
体心处放一个 CH_4 分子，采用 relax 模式。.in 文件如下：

&CONTROL
calculation = "relax",
pseudo_dir  = "/home/yehongzhou/QE/app/espresso-5.0.2/pseudo/",
outdir    = "/home/yehongzhou/QE/tmp/",
/
&SYSTEM
ibrav    = 0,
nat    = 5,
ntype    = 2,
ecutwfc = 24.D0,
ecutrho = 144.D0,
/
&ELECTRONS
mixing_beta = 0.7D0,
conv_thr = 1.0D-6,
/
ATOMIC_SPECIES
  C  C.pz-rrkjus.UPF
  H  H.pz-rrkjus.UPF
ATOMIC_POSITIONS bohr
  C  10.00 10.00 10.00 0 0 0
  H  10.75 10.75 10.75
  H 9.25 9.25 10.75
  H  10.75 9.25 9.25
  H 9.25 10.75 9.25
K_POINTS automatic
1 1 1 0 0 0
CELL_PARAMETERS bohr
  20.0 0.0 0.0
  0.0 20.0 0.0
  0.0 0.0 20.0

但执行 pw.x < ch4.rx.in > ch4.rx.out 时却出现如下错误信息：

MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD
with errorcode 0.

NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.

工作目录下生成了三个文件，CRASH、input_tmp.in 和 ch4.rx.out。其中 input_tmp.in
打开后发现和输入文件 ch4.rx.in 是一样的。而 CRASH 和 .out 打开后都出现这样的错误
信息：

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
   Error in routine  read_namelists (19):
   reading namelist system
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

   stopping ...

我已经搞了半个下午加半个晚上了还是不明所以。。请问各位大神这到底是怎么回事儿？
初学者还请各位多多包涵！谢谢！！！

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