Plotting an orbital with band dplot

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Hi,

I am trying to plot the homo orbital for bulk gold. I first performed an energy and used the resulting vectors with band_dplot, but the output cube file only contains null density values. Am I doing something wrong? Here's my input file :

echo
start

geometry center noautosym noautoz nocenter
  system crystal
    lat_a 4.0784
    lat_b 4.0784
    lat_c 4.0784
    alpha 90.0
    beta  90.0
    gamma 90.0
  end
 Au  0.0  0.0  0.0
 Au  0.5  0.5  0.0
 Au  0.5  0.0  0.5
 Au  0.0  0.5  0.5
end

nwpw
  xc b3lyp
end
task band energy

nwpw
   virtual 14
   dos-grid 11 11 11
end
task band dos

nwpw
band_dplot
  vectors Auvirtual.movecs
  orbital density 22 1 Auvirtualhomo.cube
end
end
task band band_dplot


Thanks in advance

  • Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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The following input deck (skipping the DOS calculation) generates a cube file for me that is non-zero:

echo
start

geometry center noautosym noautoz nocenter
 system crystal
lat_a 4.0784
lat_b 4.0784
lat_c 4.0784
alpha 90.0
beta 90.0
gamma 90.0
end
Au 0.0 0.0 0.0
Au 0.5 0.5 0.0
Au 0.5 0.0 0.5
Au 0.0 0.5 0.5
end

nwpw
 xc b3lyp
end
task band energy

nwpw
band_dplot
 vectors Auvirtual.movecs
orbital density 22 1 Auvirtualhomo.cube
end
end
task band band_dplot

Bert


Quote: Aug 31st 8:11 pm
Hi,

I am trying to plot the homo orbital for bulk gold. I first performed an energy and used the resulting vectors with band_dplot, but the output cube file only contains null density values. Am I doing something wrong? Here's my input file :

echo
start

geometry center noautosym noautoz nocenter
  system crystal
    lat_a 4.0784
    lat_b 4.0784
    lat_c 4.0784
    alpha 90.0
    beta  90.0
    gamma 90.0
  end
 Au  0.0  0.0  0.0
 Au  0.5  0.5  0.0
 Au  0.5  0.0  0.5
 Au  0.0  0.5  0.5
end

nwpw
  xc b3lyp
end
task band energy

nwpw
   virtual 14
   dos-grid 11 11 11
end
task band dos

nwpw
band_dplot
  vectors Auvirtual.movecs
  orbital density 22 1 Auvirtualhomo.cube
end
end
task band band_dplot


Thanks in advance

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    Send PM
Thanks. For some reason, the dos block seamed to conflict but it works just fine without it.


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