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标题: 求助Error in routine card_atomic_positions报错 [打印本页]

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Author: ljc050512 时间: 2022-8-7 11:59
标题: 求助Error in routine card_atomic_positions报错
诸位老师好，我用QE7.1计算C3N4，输入文件如下（请见附件），运行时候出现报错。请问这是我输入文件哪里写的不对，怎么解决呢？输入文件：
&control
  calculation = 'scf'
  etot_conv_thr = 2.0000000000d-05
  forc_conv_thr = 1.0000000000d-04
  outdir = './out/'
  prefix = 'cn'
  pseudo_dir = './pseudo/'
  tprnfor = .true.
  tstress = .true.
  verbosity = 'high'
/
&system
  ecutrho = 3.6000000000d+02
  ecutwfc = 4.5000000000d+01
  ibrav = 0
  nat = 56
  ntyp = 1
  occupations = 'fixed'
/
&electrons
  conv_thr = 4.0000000000d-10
  electron_maxstep = 80
  mixing_beta = 4.0000000000d-01
/
CELL_PARAMETERS angstrom
14.26910000 0.00000000 0.00000000
-7.13455000 12.35740309 0.00000000
0.00000000 0.00000000 15.00000000
ATOMIC_SPECIES
C 12.0107  C.pbe-n-kjpaw_psl.1.0.0
N 14.0067  N.pbe-n-kjpaw_psl.1.0.0
ATOMIC_POSITIONS angstrom
C -1.279867 3.380120 3.000000
.
.
.
N    7.134479 8.238310 3.000000
K_POINTS automatic
9 9 1 0 0 0

报错：

ignored card ATOMIC_SPECIES
ignored card C 12.0107  C.PBE-N-KJPAW_PSL.1.0.0
ignored card N 14.0067  N.PBE-N-KJPAW_PSL.1.0.0

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
   Error in routine card_atomic_positions (2):
   ATOMIC_SPECIES must be present before
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

   stopping ...
--------------------------------------------------------------------------
MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD
with errorcode 1.

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.

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