Hi There, I am trying to run a transition state calculation using neb.x with methanol C-OH bond breaking in the zeolite micro pore (the system is composed of 120 atoms). I have tried relaxing the whole structure with the adsorbate and freezing only the zeolite leaving the adsorbate. I have even tried increasing and decreasing the numbers of processor cores from 8-16. I encounter the same error (which is below) regardless .
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
task # 0
from rdiaghg : error # 818
S matrix not positive definite
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
What could be the possible cause?
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
Attached to this post is a copy of my input file
Any help or advice would be appreciated
Thank you in advance
--
Cecil Huymphrey Botchway
Mphil. Material Science and Computational Chemistry
Department of Chemistry
Kwame Nkrumah University of Science and Technology
+23329002372
FERmepos2p.in
Description: Binary data
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