[Pw_forum] (no subject)

[Cecil Humphrey Botchway]

Hi There,
I have been trying to run a neb.x calculation with methanol bond breaking i
the zeolite micropore ( the system is composed of 120m atoms). I keep
getting the error below

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     task #         0
     from rdiaghg : error #       818
     S matrix not positive definite
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

This is how my input looks like

BEGIN
BEGIN_PATH_INPUT
&PATH
  restart_mode      = 'from_scratch'
  string_method     = 'neb',
  nstep_path        = 20,
  ds                = 2.D0,
  opt_scheme        = "broyden",
  num_of_images     = 7,
  k_max             = 0.3D0,
  k_min             = 0.2D0,
  CI_scheme         = "auto",
  path_thr          = 0.1D0,
/
END_PATH_INPUT
BEGIN_ENGINE_INPUT
&CONTROL
  prefix         = "TS1"
  outdir         = "./tmp/",
  pseudo_dir     = "/home/cbotchway/Cecil",
/
&SYSTEM
  ibrav                  = 0,
  nat                    = 120,
  ntyp                   = 5,
  ecutwfc                = 40.0D0,
  ecutrho                = 240.0D0,
  nspin                  = 2,
  starting_magnetization = 0.5D0,
  occupations            = "smearing",
  degauss                = 0.03D0,
/
&ELECTRONS
  conv_thr    = 1.D-6,
  mixing_beta = 0.2D0,
  electron_maxstep =1000000,
/
&IONS
/
ATOMIC_SPECIES
O    15.99940    O.pbe-van_ak.UPF
Si   28.0855    Si.pbe-n-van.UPF
Al   26.98154   Al.pbe-n-van.UPF
H     1.00794    H.pbe-van_ak.UPF
C    12.0107     C.pbe-van_ak.UPF
BEGIN_POSITIONS
FIRST_IMAGE
ATOMIC_POSITIONS (alat)
O        6.226694422   1.600275419   2.184924354   0 0 0
O       12.708816022  13.234159993   5.738093626   0 0 0
O       12.828127437   1.545084085   5.281812015   0 0 0
O       12.876343333  12.656172642   2.211401393   0 0 0
O        6.186293741  13.313766071   1.799333749   0 0 0
O        6.443594281   1.023531891   5.767275456   0 0 0
O        6.337219443  12.703873910   5.357337611   0 0 0
O       12.941217779   0.939626460   1.796223732   0 0 0
O       15.607357361   8.418020996   5.628934880   0 0 0
I froze the structure of the zeolite by assigning the zeros leaving just
the adsorbates while increasing and decreasing the numbers of processor
cores from
8-16 and still encountered the same error. Any help or advice would be
appreciated.
Thank you in advance
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