[Pw_forum] Why the POSITION card ignored in my NEB calculation

[jibiaoli]

Dear QE users,


I learn to use neb.x to calculate minimum energy path for CO on Fe(100), but the run ignored BEGIN_POSITIONS and stopped with the following error message. Please tell me what should I do to remove this error.


Best


Jibiao Li


Yangtze Normal University, China


     Waiting for input...
     Reading input from standard input
Warning: card BEGIN_POSITIONS ignored
Warning: card FIRST_IMAGE ignored


 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine card_atomic_positions (2):
     two occurrences
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%


     stopping ...


...
--------------------------------------------------------------------------
MPI_ABORT was invoked on rank 6 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.



my input
BEGIN
BEGIN_PATH_INPUT
&PATH
  restart_mode      = 'from_scratch'
  string_method     = 'neb',
  nstep_path        = 300,
  ds                = 1.D0,
  opt_scheme        = "quick-min",
  num_of_images     = 7,
  k_max             = 0.3D0,
  k_min             = 0.1D0,
  CI_scheme         = "auto",
  path_thr          = 0.1D0,
/
END_PATH_INPUT
BEGIN_ENGINE_INPUT
&CONTROL
  prefix         = "tri"
  outdir         = "/home/bmllzr/calc/CO_Fe100/NEB",
  pseudo_dir     = "/home/bmllzr/codes/pseudo/",
/
&SYSTEM
                       ibrav = 6,
                   celldm(1) = 16.270548418,
                   celldm(3) = 2.32,
                         nat = 54,
                        ntyp = 3,
                     ecutwfc = 29 ,
                     ecutrho = 180 ,
                 occupations = 'smearing' ,
                     degauss = 0.05D0 ,
                    smearing = 'methfessel-paxton' ,
                       nspin = 2 ,
   starting_magnetization(1) = -0.1,
   starting_magnetization(2) = -0.1,
   starting_magnetization(3) = 2.9,
/
&ELECTRONS
                 mixing_beta = 0.2D0 ,
             diagonalization = 'david' ,
/
ATOMIC_SPECIES
    O   15.999  O.pbe-van_ak.UPF 
    C   12.001  C.pbe-van_ak.UPF 
   Fe   55.850 Fe.pbe-sp-van_ak.UPF 
BEGIN_POSITIONS
FIRST_IMAGE
ATOMIC_POSITIONS angstrom 
O       -0.000038788   1.435061950   9.445462005
O        5.740011060   4.304997121   9.445811738
O        2.870035088   7.174965791   9.445569579
...
Fe       1.435000000   1.435000000   0.000000000    0   0   0
Fe       4.305000000   1.435000000   0.000000000    0   0   0
Fe       7.175000000   1.435000000   0.000000000    0   0   0
Fe       1.435000000   4.305000000   0.000000000    0   0   0
Fe       4.305000000   4.305000000   0.000000000    0   0   0
Fe       7.175000000   4.305000000   0.000000000    0   0   0
Fe       1.435000000   7.175000000   0.000000000    0   0   0
Fe       4.305000000   7.175000000   0.000000000    0   0   0
Fe       7.175000000   7.175000000   0.000000000    0   0   0
LAST_IMAGE
ATOMIC_POSITIONS angstrom 
O        0.000078345   1.434955105   7.225635830
O        5.739958448   4.305085729   7.225477804
O        2.869957096   7.174949092   7.226004424
...
Fe       1.435000000   1.435000000   0.000000000    0   0   0
Fe       4.305000000   1.435000000   0.000000000    0   0   0
Fe       7.175000000   1.435000000   0.000000000    0   0   0
Fe       1.435000000   4.305000000   0.000000000    0   0   0
Fe       4.305000000   4.305000000   0.000000000    0   0   0
Fe       7.175000000   4.305000000   0.000000000    0   0   0
Fe       1.435000000   7.175000000   0.000000000    0   0   0
Fe       4.305000000   7.175000000   0.000000000    0   0   0
Fe       7.175000000   7.175000000   0.000000000    0   0   0
END_POSITIONS
K_POINTS automatic 
  3 3 1   0 0 0 
END_ENGINE_INPUT
END
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