From NWChem
Viewed 664 times, With a total of 1 Posts
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Edoapra Forum:Admin, Forum:Mod, bureaucrat, sysop
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Forum Vet
Threads 3
Posts 855
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| 3:36:24 PM PDT - Mon, Mar 10th 2014 |
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Greetings:
I am experiencing this type of error when I try to run PSPW calculation:
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simulation_cell_input: unknown directive 0
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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
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Edoapra Forum:Admin, Forum:Mod, bureaucrat, sysop
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Forum Vet
Threads 3
Posts 855
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| 3:37:31 PM PDT - Mon, Mar 10th 2014 |
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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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