Could you please comment on the input below. This is our production system, which is optimized perfectly fine in espresso, but fails in nwchem regardless of what we do. It either produces NaN during optimization or the layer of MoS2 explodes and flies apart. This behavior seems to be completely inconsistent and random.
title "MoS2 optimization"
echo
scratch_dir ./scratch
permanent_dir ./perm
start cell1
memory heap 6000 mb
#memory stack 5000 mb
#**** Enter the geometry using fractional coordinates ****
geometry center noautosym noautoz print units angstrom
system surface
lat_a 9.495
lat_b 9.495
lat_c 24.4
alpha 90.00
beta 90.00
gamma 60.00
end
Mo 0.97211 0.22304 10.952
S 0.97217 0.41542 9.490
S 0.97217 0.41542 12.336
Mo 0.97216 0.55637 10.952
S 0.97222 0.74876 9.490
S 0.97222 0.74876 12.336
Mo 0.97210 0.88971 10.952
S 0.97217 0.08210 9.490
S 0.97217 0.08210 12.336
Mo 0.30544 0.22304 10.952
S 0.30551 0.41542 9.490
S 0.30551 0.41542 12.336
Mo 0.30549 0.55637 10.952
S 0.30556 0.74876 9.490
S 0.30556 0.74876 12.336
Mo 0.30544 0.88971 10.952
S 0.30550 0.08210 9.490
S 0.30550 0.08210 12.336
Mo 0.63877 0.22304 10.952
S 0.63884 0.41542 9.490
S 0.63884 0.41542 12.336
Mo 0.63882 0.55637 10.952
S 0.63878 0.74876 9.490
S 0.63878 0.74876 12.336
Mo 0.63877 0.88971 10.952
S 0.63883 0.08210 9.490
S 0.63883 0.08210 12.336
# cb
C 0.29896 0.70972 3.974
C 0.33903 0.76627 5.122
C 0.41945 0.85505 5.008
C 0.45993 0.88740 3.747
C 0.42005 0.83109 2.599
C 0.33949 0.74219 2.712
Cl 0.19815 0.59833 4.116
H 0.30790 0.74134 6.099
H 0.45044 0.89859 5.895
H 0.52216 0.95611 3.659
H 0.45134 0.85614 1.623
H 0.30885 0.69878 1.821
end
nwpw
SIMULATION_CELL
ngrid 32 32 32
end
ewald_rcut 3.0
ewald_ncut 8 #The default value of 1 needs to be increased for small cells to 8
#lmbfgs
#xc pbe96
end
driver
clear
maxiter 10000
end
#set nwpw:cif_filename mos2-surf.opt # create a CIF file containing optimization history
#set includestress .true. # this option tells driver to optimize the unit cell
# For point charges
#set pspw_APC:Gc 2.5
#set pspw_APC:nga 3
#set pspw_APC:gamma 0.6 0.9 1.35
task pspw energy #optimize
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