Misterious NaN in PSPW calclation


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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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