[Pw_forum] Unexpected error in NEB calculation

[jibiaoli]

Dear All,
NEB calculations in QE never work for me. This time I encountered a run error in NEB calcualtion. The error message is shown below. Do you have any idea to remove this error?


     ------------------------------ iteration  11 ------------------------------
     tcpu =  64921.1    self-consistency for image   2
   Info: using nr1, nr2, nr3 values from input

   Info: using nr1, nr2, nr3 values from input
     tcpu =  65900.5    self-consistency for image   3
   Info: using nr1, nr2, nr3 values from input
   Info: using nr1, nr2, nr3 values from input
     tcpu =  66792.6    self-consistency for image   4
   Info: using nr1, nr2, nr3 values from input
   Info: using nr1, nr2, nr3 values from input
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine davcio (10):
     error while reading from file "/home/bmllzr/calc/CO_Fe100/NEB2/tri_4/tri.wfc2"
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     stopping ...
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine davcio (10):
     error while reading from file "/home/bmllzr/calc/CO_Fe100/NEB2/tri_4/tri.wfc3"
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     stopping ...
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine davcio (10):
     error while reading from file "/home/bmllzr/calc/CO_Fe100/NEB2/tri_4/tri.wfc4"
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     stopping ...
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine davcio (10):
     error while reading from file "/home/bmllzr/calc/CO_Fe100/NEB2/tri_4/tri.wfc1"
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     stopping ...


Jibiao Li


Yangtze Normal University, Chongqing


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/NEB2",
  pseudo_dir     = "/home/bmllzr/codes/pseudo/",
/
&SYSTEM
                       ibrav = 6,
                   celldm(1) = 10.847032278,
                   celldm(3) = 3.65,
                         nat = 22,
                        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  1.4350000 1.4350000 7.6400000 1 1 1
C  1.4350000 1.4350000 6.4400000 1 1 1
Fe 2.8700000 2.8700000 5.7400000 0 0 0
Fe 0.0000000 2.8700000 5.7400000 0 0 0
Fe 2.8700000 0.0000000 5.7400000 0 0 0
Fe 0.0000000 0.0000000 5.7400000 0 0 0
Fe 4.3050000 4.3050000 4.3050000 0 0 0
Fe 1.4350000 4.3050000 4.3050000 0 0 0
Fe 4.3050000 1.4350000 4.3050000 0 0 0
Fe 1.4350000 1.4350000 4.3050000 0 0 0
Fe 2.8700000 2.8700000 2.8700000 0 0 0
Fe 0.0000000 2.8700000 2.8700000 0 0 0
Fe 2.8700000 0.0000000 2.8700000 0 0 0
Fe 0.0000000 0.0000000 2.8700000 0 0 0
Fe 4.3050000 4.3050000 1.4350000 0 0 0
Fe 1.4350000 4.3050000 1.4350000 0 0 0
Fe 4.3050000 1.4350000 1.4350000 0 0 0
Fe 1.4350000 1.4350000 1.4350000 0 0 0
Fe 2.8700000 2.8700000 0.0000000 0 0 0
Fe 0.0000000 2.8700000 0.0000000 0 0 0
Fe 2.8700000 0.0000000 0.0000000 0 0 0
Fe 0.0000000 0.0000000 0.0000000 0 0 0
LAST_IMAGE
ATOMIC_POSITIONS angstrom 
O  4.3050000 4.3050000 7.6400000 1 1 1
C  4.3050000 4.3050000 6.4400000 1 1 1
Fe 2.8700000 2.8700000 5.7400000 0 0 0
Fe 0.0000000 2.8700000 5.7400000 0 0 0
Fe 2.8700000 0.0000000 5.7400000 0 0 0
Fe 0.0000000 0.0000000 5.7400000 0 0 0
Fe 4.3050000 4.3050000 4.3050000 0 0 0
Fe 1.4350000 4.3050000 4.3050000 0 0 0
Fe 4.3050000 1.4350000 4.3050000 0 0 0
Fe 1.4350000 1.4350000 4.3050000 0 0 0
Fe 2.8700000 2.8700000 2.8700000 0 0 0
Fe 0.0000000 2.8700000 2.8700000 0 0 0
Fe 2.8700000 0.0000000 2.8700000 0 0 0
Fe 0.0000000 0.0000000 2.8700000 0 0 0
Fe 4.3050000 4.3050000 1.4350000 0 0 0
Fe 1.4350000 4.3050000 1.4350000 0 0 0
Fe 4.3050000 1.4350000 1.4350000 0 0 0
Fe 1.4350000 1.4350000 1.4350000 0 0 0
Fe 2.8700000 2.8700000 0.0000000 0 0 0
Fe 0.0000000 2.8700000 0.0000000 0 0 0
Fe 2.8700000 0.0000000 0.0000000 0 0 0
Fe 0.0000000 0.0000000 0.0000000 0 0 0
END_POSITIONS
K_POINTS automatic 
  4 4 1   0 0 0 
END_ENGINE_INPUT
END
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20171214/45bc8937/attachment.html>