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session 1 examples from ORNL workshop added....EJB
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Eric Bylaska
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8 changed files with 711 additions and 0 deletions
99
examples/pspw/session1/S2-drift.nw
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99
examples/pspw/session1/S2-drift.nw
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title "S2 MD LDA/25Ry"
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start s2.md.drift
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geometry
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S 0.0 0.0 0.0
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S 0.0 0.0 1.95
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end
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pspw
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car-parrinello
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time_step 5.0
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fake_mass 600.0
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loop 10 1
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end
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mult 3
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end
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set nwpw:new_vmovecs .true.
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set nwpw:minimizer 2
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task pspw energy
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task pspw car-parrinello
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task pspw energy
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geometry
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S 0.0 0.0 0.0
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S 0.0 0.0 1.95
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end
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pspw
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car-parrinello
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time_step 5.0
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fake_mass 600.0
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loop 10 2
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end
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mult 3
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end
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task pspw energy
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task pspw car-parrinello
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task pspw energy
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geometry
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S 0.0 0.0 0.0
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S 0.0 0.0 1.95
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end
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pspw
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car-parrinello
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time_step 5.0
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fake_mass 600.0
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loop 10 3
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end
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mult 3
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end
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task pspw energy
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task pspw car-parrinello
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task pspw energy
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geometry
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S 0.0 0.0 0.0
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S 0.0 0.0 1.95
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end
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pspw
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car-parrinello
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time_step 5.0
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fake_mass 600.0
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loop 10 4
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end
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end
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task pspw energy
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task pspw car-parrinello
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task pspw energy
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geometry
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S 0.0 0.0 0.0
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S 0.0 0.0 1.95
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end
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pspw
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car-parrinello
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time_step 5.0
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fake_mass 600.0
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loop 10 5
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end
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mult 3
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end
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task pspw energy
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task pspw car-parrinello
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task pspw energy
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108
examples/pspw/session1/S2.nw
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108
examples/pspw/session1/S2.nw
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@ -0,0 +1,108 @@
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#######################################################################################
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#
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# S2 diatomic constants
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#
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# De re we
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# experiment ?.?? eV 1.8892 Ang 725.65 cm-1
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#
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# LDA/25 Ry 1.878 Ang 747 cm-1
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# 725 cm-1 (Car-Parrinello Period = 1900 au)
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#
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#
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#
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# LDA Results
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# S2 total energy, bond distances, and frequencies.
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# ({3}^Sigma_g state)
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#
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# Method Grid cell Energy re FD we CP Period CP we
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# (au) (ang) (cm-1) (au) (cm-1)
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# -----------------------------------------------------------------------------
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# SC cells
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# LDA/6 Ry 16x16x16 (SC 20.0) -20.374426 1.861 1359 950 1452
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# LDA/14 Ry 24x24x24 (SC 20.0) -20.307756 1.907 764 1850 745
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# LDA/25 Ry 32x32x32 (SC 20.0) -20.430813 1.878 747 1900 725
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# LDA/39 Ry 40x40x40 (SC 20.0) -20.425845 1.881 781
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# LDA/57 Ry 48x48x48 (SC 20.0) -20.422410 1.889 723
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# LDA/101Ry 64x64x64 (SC 20.0) -20.423898 1.889 727
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# LDA/158Ry 80x80x80 (SC 20.0) -20.424026 1.889 728
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# LDA/227Ry 96x96x96 (SC 20.0)
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#
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# FCC cells
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# LDA/5 Ry 16x16x16 (FCC 38.0) -20.554744
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# LDA/12 Ry 24x24x24 (FCC 38.0) -20.346841
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# LDA/21 Ry 32x32x32 (FCC 38.0) -20.346322
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# LDA/33 Ry 40x40x40 (FCC 38.0) -20.427980
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# LDA/47 Ry 48x48x48 (FCC 38.0)
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# LDA/84 Ry 64x64x64 (FCC 38.0)
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# LDA/131Ry 80x80x80 (FCC 38.0)
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#
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#
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# S Atomic Energies
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# ({3}^S state)
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#
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# Method Grid cell Energy
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# (au)
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# -----------------------------------------
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# SC cells
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# LDA/6 Ry 16x16x16 (SC 20.0) -9.961528
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# LDA/14 Ry 24x24x24 (SC 20.0) -10.049607
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# LDA/25 Ry 32x32x32 (SC 20.0) -10.106449
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# LDA/39 Ry 40x40x40 (SC 20.0) -10.103901
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# LDA/57 Ry 48x48x48 (SC 20.0) -10.103806
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# LDA/101Ry 64x64x64 (SC 20.0) -10.104349
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# LDA/158Ry 80x80x80 (SC 20.0) -10.104412
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# LDA/227Ry 96x96x96 (SC 20.0)
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#
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# FCC cells
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# LDA/5 Ry 16x16x16 (FCC 38.0) -9.846605
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# LDA/12 Ry 24x24x24 (FCC 38.0) -10.068214
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# LDA/21 Ry 32x32x32 (FCC 38.0) -10.074958
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# LDA/33 Ry 40x40x40 (FCC 38.0) -10.104338
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# LDA/47 Ry 48x48x48 (FCC 38.0) -10.105875
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# LDA/84 Ry 64x64x64 (FCC 38.0) -10.104146
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# LDA/131Ry 80x80x80 (FCC 38.0) -10.104403
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# LDA/???Ry 96x96x96 (FCC 38.0)
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#
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#
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# Car-Parrinello Frequency can be estimated using the following equation
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#
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# we = 1.0/(au_Period*2.41889e-17*2.997e+10)
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#
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#######################################################################################
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title "S2 MD LDA/25Ry"
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start s2.md
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geometry
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S 0.0 0.0 0.0
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S 0.0 0.0 1.88
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end
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pspw
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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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mult 3
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end
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set nwpw:minimizer 2
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task pspw optimize
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task pspw freq
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geometry
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S 0.0 0.0 0.0
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S 0.0 0.0 1.95
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end
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pspw
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car-parrinello
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time_step 5.0
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fake_mass 600.0
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loop 10 100
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end
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end
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task pspw energy
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task pspw car-parrinello
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54
examples/pspw/session1/band.nw
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54
examples/pspw/session1/band.nw
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@ -0,0 +1,54 @@
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title "Diamond unitcell optimization - 8 atom cubic cell"
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start C8.crystal.band
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#**** Enter the experimental geometry using fractional coordinates ****
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geometry units angstroms center noautosym noautoz print
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system crystal
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lat_a 3.57d0
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lat_b 3.57d0
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lat_c 3.57d0
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alpha 90.0d0
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beta 90.0d0
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gamma 90.0d0
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end
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C -0.50000d0 -0.50000d0 -0.50000d0
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C 0.00000d0 0.00000d0 -0.50000d0
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C 0.00000d0 -0.50000d0 0.00000d0
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C -0.50000d0 0.00000d0 0.00000d0
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C -0.25000d0 -0.25000d0 -0.25000d0
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C 0.25000d0 0.25000d0 -0.25000d0
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C 0.25000d0 -0.25000d0 0.25000d0
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C -0.25000d0 0.25000d0 0.25000d0
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end
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#***** setup the nwpw gamma point code ****
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nwpw
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simulation_cell
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ngrid 8 8 8
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end
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brillouin_zone
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kvector 0.125 0.125 0.125 0.125
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kvector 0.375 0.125 0.125 0.375
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kvector 0.375 0.375 0.125 0.375
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kvector 0.375 0.375 0.375 0.125
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end
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ewald_ncut 8
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ewald_rcut 3.0
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energy_cutoff 56.0
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end
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task band energy
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nwpw
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simulation_cell
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ngrid 16 16 16
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end
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end
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task band energy
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nwpw
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simulation_cell
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ngrid 8 8 8
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end
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end
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task band energy
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100
examples/pspw/session1/diamond.nw
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100
examples/pspw/session1/diamond.nw
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@ -0,0 +1,100 @@
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title "Diamond unitcell optimization - 8 atom cubic cell"
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start C8.crystal
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#permanent_dir ./perm
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#scratch_dir ./perm
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#**** Enter the experimental geometry using fractional coordinates ****
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geometry units angstroms center noautosym noautoz print
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system crystal
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lat_a 3.57d0
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lat_b 3.57d0
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lat_c 3.57d0
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alpha 90.0d0
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beta 90.0d0
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gamma 90.0d0
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end
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C -0.50000d0 -0.50000d0 -0.50000d0
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C 0.00000d0 0.00000d0 -0.50000d0
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C 0.00000d0 -0.50000d0 0.00000d0
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C -0.50000d0 0.00000d0 0.00000d0
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C -0.25000d0 -0.25000d0 -0.25000d0
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C 0.25000d0 0.25000d0 -0.25000d0
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C 0.25000d0 -0.25000d0 0.25000d0
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C -0.25000d0 0.25000d0 0.25000d0
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end
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#***** setup the nwpw gamma point code ****
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nwpw
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simulation_cell
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ngrid 8 8 8
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end
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ewald_ncut 8
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ewald_rcut 3.0
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energy_cutoff 56.0
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#xc pbe96
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end
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set nwpw:minimizer 2 # use lmbfgs minimizer
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set nwpw:excited_ne 9 0 # include 9 virtual orbitals
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set nwpw:cif_filename diamond.00 # create CIF file
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task pspw energy
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nwpw
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simulation_cell
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ngrid 16 16 16
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end
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end
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task pspw energy
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nwpw
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simulation_cell
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ngrid 24 24 24 #extremely high cutoff energy is being used
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end
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#tolerances 1.0d-9 1.0d-9
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end
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task pspw energy
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##### unit cell optimization using driver #####
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driver
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clear
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#eprec 1.0d-9
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#tight
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end
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set nwpw:cif_filename diamond.01 # create CIF file
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set includestress .true. # tell driver to optimize unit cell
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task pspw optimize
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##### Run an SIC calculation #### - Warning SIC functionality is still be developed.
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nwpw
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wannier
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end
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end
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task pspw wannier # generate initial guess for SIC calculation
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set nwpw:minimizer 4 # specify Stiefel minimizer
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set pspw:SIC_orbitals 1:16 # specify the orbitals
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set pspw:SIC_relax .true.
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set pspw:SIC_xc_parameter 0.4
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set pspw:SIC_h_parameter 0.4
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#set pspw:SIC_solver_type 2 #free-space solver - don't use for crystals
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set pspw:SIC_solver_type 1 #cutoff-coulomb solver
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set pspw:SIC_screening_radius 6.0
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set pspw:SIC_screening_power 8.0
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set nwpw:oep .true. # calculate oep orbitals perturbatively at the end of SIC calculation
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task pspw energy
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88
examples/pspw/session1/si4.linear.nw
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88
examples/pspw/session1/si4.linear.nw
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@ -0,0 +1,88 @@
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#######################################################################****#########
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#
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# Optimized Energies (au) and bond distances (Angstroms) for {3}^Sigma_g Si_4 cluster
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#
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# Grid Energy r(outer) r(inner)
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# ---------------------------------------------
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# 24x24x24 -15.51381245 2.191 2.200
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# 32x32x32 -15.52221319 2.179 2.199
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# 40x40x40 -15.52640239 2.185 2.195
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# 48x48x48 -15.52710411 2.185 2.196
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# 64x64x64 -15.52729261 2.185 2.196
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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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title "triplet Linear Si_4 Cluster"
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start si4.linear
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geometry
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Si 0.00000000 0.00000000 -3.277
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Si 0.00000000 0.00000000 -1.100
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Si 0.00000000 0.00000000 1.100
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Si 0.00000000 0.00000000 3.277
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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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mult 3
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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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102
examples/pspw/session1/si4.rectangle.nw
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102
examples/pspw/session1/si4.rectangle.nw
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@ -0,0 +1,102 @@
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################################################################################
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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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################################################################################
|
||||
|
||||
|
||||
title "Rectangular Si_4 Cluster"
|
||||
|
||||
start Si4.rectangle
|
||||
|
||||
|
||||
geometry
|
||||
Si -1.11379670 1.19224135 0.00000000
|
||||
Si 1.11379670 1.19224135 0.00000000
|
||||
Si -1.11379670 -1.19224135 0.00000000
|
||||
Si 1.11379670 -1.19224135 0.00000000
|
||||
end
|
||||
|
||||
nwpw
|
||||
simulation_cell
|
||||
SC 20.0
|
||||
ngrid 16 16 16
|
||||
end
|
||||
end
|
||||
set nwpw:minimizer 2
|
||||
task pspw energy
|
||||
|
||||
nwpw
|
||||
simulation_cell
|
||||
SC 20.0
|
||||
ngrid 24 24 24
|
||||
end
|
||||
end
|
||||
task pspw optimize
|
||||
|
||||
|
||||
nwpw
|
||||
simulation_cell
|
||||
SC 20.0
|
||||
ngrid 32 32 32
|
||||
end
|
||||
end
|
||||
task pspw optimize
|
||||
|
||||
nwpw
|
||||
simulation_cell
|
||||
SC 20.0
|
||||
ngrid 40 40 40
|
||||
end
|
||||
end
|
||||
task pspw optimize
|
||||
|
||||
nwpw
|
||||
simulation_cell
|
||||
SC 20.0
|
||||
ngrid 48 48 48
|
||||
end
|
||||
end
|
||||
task pspw optimize
|
||||
|
||||
nwpw
|
||||
simulation_cell
|
||||
SC 20.0
|
||||
ngrid 64 64 64
|
||||
end
|
||||
end
|
||||
task pspw optimize
|
||||
88
examples/pspw/session1/si4.rhombus.nw
Normal file
88
examples/pspw/session1/si4.rhombus.nw
Normal file
|
|
@ -0,0 +1,88 @@
|
|||
################################################################################
|
||||
#
|
||||
# Optimized Energies (au), bond distance (Angstroms) and acute angle (degrees)
|
||||
# for D2h rhombahedral {1}^Ag Si_4 cluster
|
||||
#
|
||||
# Grid Energy r theta
|
||||
# ------------------------------------------
|
||||
# 24x24x24 -15.52369607 2.228 74.47
|
||||
# 32x32x32 -15.53129995 2.222 74.54
|
||||
# 40x40x40 -15.53553902 2.220 74.56
|
||||
# 48x48x48 -15.53625329 2.220 74.58
|
||||
# 64x64x64 -15.53644049 2.220 74.58
|
||||
#
|
||||
#
|
||||
#
|
||||
# Energy Differences between rectangular and rhombic Si_4 cluster
|
||||
#
|
||||
# Grid DeltaE=Rectangle-Rhombus
|
||||
# ------------------------------------------
|
||||
# 24x24x24 -0.017676 (-0.481 eV)
|
||||
# 32x32x32 -0.016977 (-0.462 eV)
|
||||
# 40x40x40 -0.015145 (-0.412 eV)
|
||||
# 48x48x48 -0.015218 (-0.414 eV)
|
||||
# 64x64x64 -0.015197 (-0.414 eV)
|
||||
#
|
||||
################################################################################
|
||||
|
||||
title "Rhombic Si_4 Cluster"
|
||||
|
||||
start Si4.rhombus
|
||||
|
||||
|
||||
geometry
|
||||
Si -1.77371696 0.00000000 0.00000000
|
||||
Si 1.77371696 0.00000000 0.00000000
|
||||
Si 0.00000000 1.34797259 0.00000000
|
||||
Si 0.00000000 -1.34797259 0.00000000
|
||||
end
|
||||
|
||||
nwpw
|
||||
simulation_cell
|
||||
SC 20.0
|
||||
ngrid 16 16 16
|
||||
end
|
||||
end
|
||||
set nwpw:minimizer 2
|
||||
task pspw energy
|
||||
|
||||
nwpw
|
||||
simulation_cell
|
||||
SC 20.0
|
||||
ngrid 24 24 24
|
||||
end
|
||||
end
|
||||
task pspw optimize
|
||||
|
||||
|
||||
nwpw
|
||||
simulation_cell
|
||||
SC 20.0
|
||||
ngrid 32 32 32
|
||||
end
|
||||
end
|
||||
task pspw optimize
|
||||
|
||||
nwpw
|
||||
simulation_cell
|
||||
SC 20.0
|
||||
ngrid 40 40 40
|
||||
end
|
||||
end
|
||||
task pspw optimize
|
||||
|
||||
nwpw
|
||||
simulation_cell
|
||||
SC 20.0
|
||||
ngrid 48 48 48
|
||||
end
|
||||
end
|
||||
task pspw optimize
|
||||
|
||||
nwpw
|
||||
simulation_cell
|
||||
SC 20.0
|
||||
ngrid 64 64 64
|
||||
end
|
||||
end
|
||||
task pspw optimize
|
||||
72
examples/pspw/session1/silicon.nw
Normal file
72
examples/pspw/session1/silicon.nw
Normal file
|
|
@ -0,0 +1,72 @@
|
|||
title "Silicon unitcell optimization - 8 atom cubic cell"
|
||||
|
||||
start Si8.crystal
|
||||
|
||||
#permanent_dir ./perm
|
||||
#scratch_dir ./perm
|
||||
|
||||
#**** Enter the experimental geometry using fractional coordinates ****
|
||||
geometry units angstroms center noautosym noautoz print
|
||||
system crystal
|
||||
lat_a 5.57d0
|
||||
lat_b 5.57d0
|
||||
lat_c 5.57d0
|
||||
alpha 90.0d0
|
||||
beta 90.0d0
|
||||
gamma 90.0d0
|
||||
end
|
||||
Si -0.50000d0 -0.50000d0 -0.50000d0
|
||||
Si 0.00000d0 0.00000d0 -0.50000d0
|
||||
Si 0.00000d0 -0.50000d0 0.00000d0
|
||||
Si -0.50000d0 0.00000d0 0.00000d0
|
||||
Si -0.25000d0 -0.25000d0 -0.25000d0
|
||||
Si 0.25000d0 0.25000d0 -0.25000d0
|
||||
Si 0.25000d0 -0.25000d0 0.25000d0
|
||||
Si -0.25000d0 0.25000d0 0.25000d0
|
||||
end
|
||||
|
||||
#***** setup the nwpw gamma point code ****
|
||||
nwpw
|
||||
simulation_cell
|
||||
ngrid 8 8 8
|
||||
end
|
||||
ewald_ncut 8
|
||||
ewald_rcut 3.0
|
||||
energy_cutoff 56.0
|
||||
#xc pbe96
|
||||
end
|
||||
set nwpw:minimizer 2 # use lmbfgs minimizer
|
||||
set nwpw:excited_ne 9 0 # include 9 virtual orbitals
|
||||
set nwpw:cif_filename silicon.00 # create CIF file
|
||||
|
||||
task pspw energy
|
||||
|
||||
nwpw
|
||||
simulation_cell
|
||||
ngrid 16 16 16
|
||||
end
|
||||
end
|
||||
task pspw energy
|
||||
|
||||
nwpw
|
||||
simulation_cell
|
||||
ngrid 24 24 24 #extremely high cutoff energy is being used
|
||||
end
|
||||
#tolerances 1.0d-9 1.0d-9
|
||||
end
|
||||
task pspw energy
|
||||
|
||||
|
||||
|
||||
##### unit cell optimization using driver #####
|
||||
driver
|
||||
clear
|
||||
#eprec 1.0d-9
|
||||
#tight
|
||||
end
|
||||
set nwpw:cif_filename silicon.01 # create CIF file
|
||||
set includestress .true. # tell driver to optimize unit cell
|
||||
task pspw optimize
|
||||
|
||||
|
||||
|
||||
Loading…
Add table
Add a link
Reference in a new issue