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102 lines
2.1 KiB
Text
102 lines
2.1 KiB
Text
################################################################################
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#
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# Optimized Energies (au) and bond distances (Angstroms)
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# for D2h rectangular {1}^Ag Si_4 cluster
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#
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# Grid Energy r(short) r(long)
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# ------------------------------------------
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# 24x24x24 -15.54137208 2.235 2.378
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# 32x32x32 -15.54827709 2.233 2.378
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# 40x40x40 -15.55068449 2.230 2.386
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# 48x48x48 -15.55147121 2.230 2.386
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# 64x64x64 -15.55163772 2.230 2.386
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#
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#
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#
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# Energy Differences between rectangular and linear Si_4 cluster
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#
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# Grid DeltaE=Rectangle-Linear
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# ------------------------------------------
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# 24x24x24 -0.027560 (-0.750 eV)
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# 32x32x32 -0.026064 (-0.709 eV)
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# 40x40x40 -0.024282 (-0.661 eV)
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# 48x48x48 -0.024367 (-0.663 eV)
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# 64x64x64 -0.024345 (-0.662 eV)
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#
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#
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#
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# Energy Differences between rectangular and rhombic Si_4 cluster
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#
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# Grid DeltaE=Rectangle-Rhombus
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# ------------------------------------------
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# 24x24x24 -0.017676 (-0.481 eV)
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# 32x32x32 -0.016977 (-0.462 eV)
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# 40x40x40 -0.015145 (-0.412 eV)
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# 48x48x48 -0.015218 (-0.414 eV)
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# 64x64x64 -0.015197 (-0.414 eV)
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#
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#
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################################################################################
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title "Rectangular Si_4 Cluster"
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start Si4.rectangle
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geometry
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Si -1.11379670 1.19224135 0.00000000
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Si 1.11379670 1.19224135 0.00000000
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Si -1.11379670 -1.19224135 0.00000000
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Si 1.11379670 -1.19224135 0.00000000
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end
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nwpw
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simulation_cell
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SC 20.0
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ngrid 16 16 16
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end
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end
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set nwpw:minimizer 2
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task pspw energy
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nwpw
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simulation_cell
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SC 20.0
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ngrid 24 24 24
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end
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end
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task pspw optimize
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nwpw
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simulation_cell
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SC 20.0
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ngrid 32 32 32
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end
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end
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task pspw optimize
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nwpw
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simulation_cell
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SC 20.0
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ngrid 40 40 40
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end
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end
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task pspw optimize
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nwpw
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simulation_cell
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SC 20.0
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ngrid 48 48 48
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end
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end
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task pspw optimize
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nwpw
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simulation_cell
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SC 20.0
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ngrid 64 64 64
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end
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end
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task pspw optimize
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