[QE-users] Error (#29) in NEB calculation

sara bagheri sarabagheri.qe at gmail.com
Mon Apr 12 15:52:02 CEST 2021


Hello,
I have a problem in NEB.x calculation. My input file is as follows:

BEGIN
BEGIN_PATH_INPUT
&PATH
  restart_mode      = 'from_scratch'
  string_method     = 'neb',
  nstep_path        = 20,
  ds                = 2.D0,
  opt_scheme        = "broyden",
  num_of_images     = 4,
  k_max             = 1.5D0
  k_min             = 0.5D0
  CI_scheme         = "auto",
  path_thr          = 0.1D0,
  first_last_opt    = .true.,
  minimum_image     = .true.,
/
END_PATH_INPUT
BEGIN_ENGINE_INPUT
&CONTROL
  prefix         = 'neb',
  outdir         = 'tmp',
  pseudo_dir     = '/pseudo',
/
&SYSTEM
  ibrav          = 4,
  celldm(1)      = 12.260751782,
  celldm(3)      = 3.0825615905,
  nat            = 9,
  ntyp           = 3,
  ecutwfc        = 50.0,
  ecutrho        = 225,
  occupations    ='smearing',
  smearing       ='gaussian',
  degauss        =0.01,
/
&ELECTRONS
    mixing_beta=0.7
    conv_thr=1.0d-8
    electron_maxstep=100
/
&IONS
/
ATOMIC_SPECIES
 X    1    X.pbe-n-kjpaw_psl.1.0.0.UPF
 Y    2    Y.pbe-spn-kjpaw_psl.1.0.0.UPF
 Z    3     Z.pbe-spn-kjpaw_psl.1.0.0.UPF

BEGIN_POSITIONS
FIRST_IMAGE
ATOMIC_POSITIONS { angstrom }
X           -0.0000000000        1.8866545407        7.7523092888
X           -1.6101631625        4.6755389462        7.7523092888
X            1.6101631625        4.6755389462        7.7523092888
X            3.2440539230        1.8729554050        7.7406259341
Y             0.0000000000        3.7459108110        9.4066138286
Y             1.6044473778        0.9263281243        9.4077664654
Y             3.2440539230        3.7662099664        9.4077664654
Y             4.8836604682        0.9263281243        9.4077664654
Z            3.2440539230        1.8729554050       10.7787668709
INTERMEDIATE_IMAGE
ATOMIC_POSITIONS { angstrom }
X            0.0000000000        1.8501505760        7.7123609984
X           -1.6417765232        4.6937909285        7.7123609984
X            1.6417765232        4.6937909285        7.7123609984
X            3.2440539230        1.8729554050        7.7268056148
Y             0.0000000000        3.7459108110        9.3180627961
Y             1.6213362026        0.9360788919        9.3827750051
Y             3.2440539230        3.7467084312        9.3827750051
Y             4.8667716434        0.9360788919        9.3827750051
Z            0.0000000000        3.7459108110       11.4861373284
LAST_IMAGE
ATOMIC_POSITIONS { angstrom }
X            0.0125417317        1.8717262287        7.7502476656
X           -1.6272333300        4.7118999482        7.7502476656
X            1.6272333300        4.6974180038        7.7381289221
X            3.2419249273        1.8717262287        7.7502476656
Y            -0.0174767989        3.7478441683        9.4024638512
Y             1.6272333300        0.9394836000        9.4015449134
Y             3.2719434579        3.7478441683        9.4024638512
Y             4.8816999880        0.9596640691        9.4024638512
Z            1.6272333300        4.6974180038       10.7679378388
END_POSITIONS
K_POINTS  { automatic }
 8 8 1 0 0 0
END_ENGINE_INPUT
END

and  I got the following error:

------------------------------ iteration   2 ------------------------------

    tcpu =   7104.3    self-consistency for image   1
    tcpu =   7785.2    self-consistency for image   2

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine read_wfc (29):
     cannot open restart file tmp/Mxene_2/Mxene.save/wfc14 for reading
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...
When I checked the address mentioned in the error, 13 files were created
(wfc1-wfc13) but wfc14  was not created.

Can anyone tell me what the problem is?
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