Dear All,
I'm trying to run a PSPW computation of MoS2 monolayer with chlorobenzene molecule on top. When I'm running just the MoS2 layer everything is Ok. However when I'm adding chlorobenzene nwchem produces NaN in output. This happens regardless of position and orientation of chlorobenzene. I can't understand what I'm doing wrong. Any help is appreciated!
The input:
title "MoS2 optimization"
echo
scratch_dir ./scratch
permanent_dir ./perm
start cell1
memory heap 6000 mb
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
# Remove all atoms below to avoid NaN!
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
end
driver
clear
maxiter 10000
end
task pspw energy
The output:
== Energy Calculation ==
====== Grassmann conjugate gradient iteration ======
>>> ITERATION STARTED AT Wed Feb 22 19:12:42 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
- 15 steepest descent iterations performed
10 NaN NaN NaN
20 NaN NaN NaN
30 NaN NaN NaN
40 NaN NaN NaN
50 NaN NaN NaN
60 NaN NaN NaN
70 NaN NaN NaN
80 NaN NaN NaN
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