Simulation cell error (posted by Aggie2015)

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Forum Vet
Threads 8
Posts 1388
Greetings:

I am experiencing this type of error when I try to run PSPW calculation:

------------------------------------------------------------------------

simulation_cell_input: unknown directive        0

------------------------------------------------------------------------


I am not sure what I am doing wrong. Can you give me some advice.

My input file includes the following info:


start Pd1Ni7

permanent_dir .
scratch_dir /student/chemistry/shenna/BCGA/PdNi/Gupta8/DFT_NWChem/Pd1Ni7/tmp

memory heap 500 mb stack 500 mb 1000 mb

geometry units angstrom noautoz noautosym nocenter xyz
Pd 0.95912420 -0.71000717 0.22441651
Ni -1.00636440 -0.70150150 -1.48372793
Ni -1.52685034 -0.62134232 0.99448684
Ni 1.00423179 0.73355820 -1.89575654
Ni -0.62274144 -2.69215464 -0.04372564
Ni 1.71525357 1.74205195 0.30389222
Ni -0.68973492 1.38685936 -0.18972877
Ni 0.16708155 0.86253613 2.09014332
end

pspw
 simulation_cell
 boundary_condition periodic
 lattice_vectors
  lat_a 20.0
  lat_b 20.0
  lat_c 20.0
 ngrid 32 32 32
end

mult 1

xc b3lyp
end

task pspw optimize

Forum Vet
Threads 8
Posts 1388
There are quite a few changes needed
start Pd1Ni7

permanent_dir .
scratch_dir /student/chemistry/shenna/BCGA/PdNi/Gupta8/DFT_NWChem/Pd1Ni7/tmp

memory heap 500 mb stack 500 mb global 1000 mb

geometry units angstrom noautoz noautosym nocenter print xyz
Pd 0.95912420 -0.71000717 0.22441651
Ni -1.00636440 -0.70150150 -1.48372793
Ni -1.52685034 -0.62134232 0.99448684
Ni 1.00423179 0.73355820 -1.89575654
Ni -0.62274144 -2.69215464 -0.04372564
Ni 1.71525357 1.74205195 0.30389222
Ni -0.68973492 1.38685936 -0.18972877
Ni 0.16708155 0.86253613 2.09014332
end

pspw
  simulation_cell 
    boundary_conditions aperiodic
    lattice
      lat_a 20.0
      lat_b 20.0
      lat_c 20.0
    end
    ngrid 32 32 32
  end
mult 1
xc b3lyp
end

task pspw optimize

task pspw pspw_dplot


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