From cde84ed4ac8d937b45fac1457aa6ff64490e6660 Mon Sep 17 00:00:00 2001 From: Eric Bylaska Date: Thu, 6 May 2004 19:49:11 +0000 Subject: [PATCH] session 1 examples from ORNL workshop added....EJB --- examples/pspw/session1/S2-drift.nw | 99 ++++++++++++++++++++++ examples/pspw/session1/S2.nw | 108 ++++++++++++++++++++++++ examples/pspw/session1/band.nw | 54 ++++++++++++ examples/pspw/session1/diamond.nw | 100 ++++++++++++++++++++++ examples/pspw/session1/si4.linear.nw | 88 +++++++++++++++++++ examples/pspw/session1/si4.rectangle.nw | 102 ++++++++++++++++++++++ examples/pspw/session1/si4.rhombus.nw | 88 +++++++++++++++++++ examples/pspw/session1/silicon.nw | 72 ++++++++++++++++ 8 files changed, 711 insertions(+) create mode 100644 examples/pspw/session1/S2-drift.nw create mode 100644 examples/pspw/session1/S2.nw create mode 100644 examples/pspw/session1/band.nw create mode 100644 examples/pspw/session1/diamond.nw create mode 100644 examples/pspw/session1/si4.linear.nw create mode 100644 examples/pspw/session1/si4.rectangle.nw create mode 100644 examples/pspw/session1/si4.rhombus.nw create mode 100644 examples/pspw/session1/silicon.nw diff --git a/examples/pspw/session1/S2-drift.nw b/examples/pspw/session1/S2-drift.nw new file mode 100644 index 0000000000..bfe06a0474 --- /dev/null +++ b/examples/pspw/session1/S2-drift.nw @@ -0,0 +1,99 @@ +title "S2 MD LDA/25Ry" + +start s2.md.drift + + + + +geometry +S 0.0 0.0 0.0 +S 0.0 0.0 1.95 +end + +pspw + car-parrinello + time_step 5.0 + fake_mass 600.0 + loop 10 1 + end + mult 3 +end +set nwpw:new_vmovecs .true. +set nwpw:minimizer 2 +task pspw energy +task pspw car-parrinello +task pspw energy + + + + +geometry +S 0.0 0.0 0.0 +S 0.0 0.0 1.95 +end +pspw + car-parrinello + time_step 5.0 + fake_mass 600.0 + loop 10 2 + end + mult 3 +end +task pspw energy +task pspw car-parrinello +task pspw energy + +geometry +S 0.0 0.0 0.0 +S 0.0 0.0 1.95 +end +pspw + car-parrinello + time_step 5.0 + fake_mass 600.0 + loop 10 3 + end + mult 3 +end +task pspw energy +task pspw car-parrinello +task pspw energy + + +geometry +S 0.0 0.0 0.0 +S 0.0 0.0 1.95 +end +pspw + car-parrinello + time_step 5.0 + fake_mass 600.0 + loop 10 4 + end +end +task pspw energy +task pspw car-parrinello +task pspw energy + + + + +geometry +S 0.0 0.0 0.0 +S 0.0 0.0 1.95 +end +pspw + car-parrinello + time_step 5.0 + fake_mass 600.0 + loop 10 5 + end + mult 3 +end +task pspw energy +task pspw car-parrinello +task pspw energy + + + + diff --git a/examples/pspw/session1/S2.nw b/examples/pspw/session1/S2.nw new file mode 100644 index 0000000000..6990563137 --- /dev/null +++ b/examples/pspw/session1/S2.nw @@ -0,0 +1,108 @@ +####################################################################################### +# +# S2 diatomic constants +# +# De re we +# experiment ?.?? eV 1.8892 Ang 725.65 cm-1 +# +# LDA/25 Ry 1.878 Ang 747 cm-1 +# 725 cm-1 (Car-Parrinello Period = 1900 au) +# +# +# +# LDA Results +# S2 total energy, bond distances, and frequencies. +# ({3}^Sigma_g state) +# +# Method Grid cell Energy re FD we CP Period CP we +# (au) (ang) (cm-1) (au) (cm-1) +# ----------------------------------------------------------------------------- +# SC cells +# LDA/6 Ry 16x16x16 (SC 20.0) -20.374426 1.861 1359 950 1452 +# LDA/14 Ry 24x24x24 (SC 20.0) -20.307756 1.907 764 1850 745 +# LDA/25 Ry 32x32x32 (SC 20.0) -20.430813 1.878 747 1900 725 +# LDA/39 Ry 40x40x40 (SC 20.0) -20.425845 1.881 781 +# LDA/57 Ry 48x48x48 (SC 20.0) -20.422410 1.889 723 +# LDA/101Ry 64x64x64 (SC 20.0) -20.423898 1.889 727 +# LDA/158Ry 80x80x80 (SC 20.0) -20.424026 1.889 728 +# LDA/227Ry 96x96x96 (SC 20.0) +# +# FCC cells +# LDA/5 Ry 16x16x16 (FCC 38.0) -20.554744 +# LDA/12 Ry 24x24x24 (FCC 38.0) -20.346841 +# LDA/21 Ry 32x32x32 (FCC 38.0) -20.346322 +# LDA/33 Ry 40x40x40 (FCC 38.0) -20.427980 +# LDA/47 Ry 48x48x48 (FCC 38.0) +# LDA/84 Ry 64x64x64 (FCC 38.0) +# LDA/131Ry 80x80x80 (FCC 38.0) +# +# +# S Atomic Energies +# ({3}^S state) +# +# Method Grid cell Energy +# (au) +# ----------------------------------------- +# SC cells +# LDA/6 Ry 16x16x16 (SC 20.0) -9.961528 +# LDA/14 Ry 24x24x24 (SC 20.0) -10.049607 +# LDA/25 Ry 32x32x32 (SC 20.0) -10.106449 +# LDA/39 Ry 40x40x40 (SC 20.0) -10.103901 +# LDA/57 Ry 48x48x48 (SC 20.0) -10.103806 +# LDA/101Ry 64x64x64 (SC 20.0) -10.104349 +# LDA/158Ry 80x80x80 (SC 20.0) -10.104412 +# LDA/227Ry 96x96x96 (SC 20.0) +# +# FCC cells +# LDA/5 Ry 16x16x16 (FCC 38.0) -9.846605 +# LDA/12 Ry 24x24x24 (FCC 38.0) -10.068214 +# LDA/21 Ry 32x32x32 (FCC 38.0) -10.074958 +# LDA/33 Ry 40x40x40 (FCC 38.0) -10.104338 +# LDA/47 Ry 48x48x48 (FCC 38.0) -10.105875 +# LDA/84 Ry 64x64x64 (FCC 38.0) -10.104146 +# LDA/131Ry 80x80x80 (FCC 38.0) -10.104403 +# LDA/???Ry 96x96x96 (FCC 38.0) +# +# +# Car-Parrinello Frequency can be estimated using the following equation +# +# we = 1.0/(au_Period*2.41889e-17*2.997e+10) +# +####################################################################################### +title "S2 MD LDA/25Ry" + +start s2.md + + +geometry +S 0.0 0.0 0.0 +S 0.0 0.0 1.88 +end + +pspw + simulation_cell + SC 20.0 + ngrid 32 32 32 + end + mult 3 +end +set nwpw:minimizer 2 +task pspw optimize +task pspw freq + + + +geometry +S 0.0 0.0 0.0 +S 0.0 0.0 1.95 +end + +pspw + car-parrinello + time_step 5.0 + fake_mass 600.0 + loop 10 100 + end +end +task pspw energy +task pspw car-parrinello diff --git a/examples/pspw/session1/band.nw b/examples/pspw/session1/band.nw new file mode 100644 index 0000000000..957d30966b --- /dev/null +++ b/examples/pspw/session1/band.nw @@ -0,0 +1,54 @@ +title "Diamond unitcell optimization - 8 atom cubic cell" + +start C8.crystal.band + +#**** Enter the experimental geometry using fractional coordinates **** +geometry units angstroms center noautosym noautoz print + system crystal + lat_a 3.57d0 + lat_b 3.57d0 + lat_c 3.57d0 + alpha 90.0d0 + beta 90.0d0 + gamma 90.0d0 + end +C -0.50000d0 -0.50000d0 -0.50000d0 +C 0.00000d0 0.00000d0 -0.50000d0 +C 0.00000d0 -0.50000d0 0.00000d0 +C -0.50000d0 0.00000d0 0.00000d0 +C -0.25000d0 -0.25000d0 -0.25000d0 +C 0.25000d0 0.25000d0 -0.25000d0 +C 0.25000d0 -0.25000d0 0.25000d0 +C -0.25000d0 0.25000d0 0.25000d0 +end + +#***** setup the nwpw gamma point code **** +nwpw + simulation_cell + ngrid 8 8 8 + end + brillouin_zone + kvector 0.125 0.125 0.125 0.125 + kvector 0.375 0.125 0.125 0.375 + kvector 0.375 0.375 0.125 0.375 + kvector 0.375 0.375 0.375 0.125 + end + ewald_ncut 8 + ewald_rcut 3.0 + energy_cutoff 56.0 +end +task band energy + +nwpw + simulation_cell + ngrid 16 16 16 + end +end +task band energy + +nwpw + simulation_cell + ngrid 8 8 8 + end +end +task band energy diff --git a/examples/pspw/session1/diamond.nw b/examples/pspw/session1/diamond.nw new file mode 100644 index 0000000000..7f834f4cdf --- /dev/null +++ b/examples/pspw/session1/diamond.nw @@ -0,0 +1,100 @@ +title "Diamond unitcell optimization - 8 atom cubic cell" + +start C8.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 3.57d0 + lat_b 3.57d0 + lat_c 3.57d0 + alpha 90.0d0 + beta 90.0d0 + gamma 90.0d0 + end +C -0.50000d0 -0.50000d0 -0.50000d0 +C 0.00000d0 0.00000d0 -0.50000d0 +C 0.00000d0 -0.50000d0 0.00000d0 +C -0.50000d0 0.00000d0 0.00000d0 +C -0.25000d0 -0.25000d0 -0.25000d0 +C 0.25000d0 0.25000d0 -0.25000d0 +C 0.25000d0 -0.25000d0 0.25000d0 +C -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 diamond.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 diamond.01 # create CIF file +set includestress .true. # tell driver to optimize unit cell +task pspw optimize + + + + + +##### Run an SIC calculation #### - Warning SIC functionality is still be developed. +nwpw + wannier + end +end +task pspw wannier # generate initial guess for SIC calculation + + + +set nwpw:minimizer 4 # specify Stiefel minimizer +set pspw:SIC_orbitals 1:16 # specify the orbitals +set pspw:SIC_relax .true. +set pspw:SIC_xc_parameter 0.4 +set pspw:SIC_h_parameter 0.4 +#set pspw:SIC_solver_type 2 #free-space solver - don't use for crystals + +set pspw:SIC_solver_type 1 #cutoff-coulomb solver +set pspw:SIC_screening_radius 6.0 +set pspw:SIC_screening_power 8.0 + + +set nwpw:oep .true. # calculate oep orbitals perturbatively at the end of SIC calculation + + +task pspw energy + diff --git a/examples/pspw/session1/si4.linear.nw b/examples/pspw/session1/si4.linear.nw new file mode 100644 index 0000000000..17dc701621 --- /dev/null +++ b/examples/pspw/session1/si4.linear.nw @@ -0,0 +1,88 @@ +#######################################################################****######### +# +# Optimized Energies (au) and bond distances (Angstroms) for {3}^Sigma_g Si_4 cluster +# +# Grid Energy r(outer) r(inner) +# --------------------------------------------- +# 24x24x24 -15.51381245 2.191 2.200 +# 32x32x32 -15.52221319 2.179 2.199 +# 40x40x40 -15.52640239 2.185 2.195 +# 48x48x48 -15.52710411 2.185 2.196 +# 64x64x64 -15.52729261 2.185 2.196 +# +# +# +# Energy Differences between rectangular and linear Si_4 cluster +# +# Grid DeltaE=Rectangle-Linear +# ------------------------------------------ +# 24x24x24 -0.027560 (-0.750 eV) +# 32x32x32 -0.026064 (-0.709 eV) +# 40x40x40 -0.024282 (-0.661 eV) +# 48x48x48 -0.024367 (-0.663 eV) +# 64x64x64 -0.024345 (-0.662 eV) +# +##########################################################################****###### + +title "triplet Linear Si_4 Cluster" +start si4.linear + + +geometry +Si 0.00000000 0.00000000 -3.277 +Si 0.00000000 0.00000000 -1.100 +Si 0.00000000 0.00000000 1.100 +Si 0.00000000 0.00000000 3.277 +end + +nwpw + simulation_cell + SC 20.0 + ngrid 16 16 16 + end + mult 3 +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 diff --git a/examples/pspw/session1/si4.rectangle.nw b/examples/pspw/session1/si4.rectangle.nw new file mode 100644 index 0000000000..e3bfac16ec --- /dev/null +++ b/examples/pspw/session1/si4.rectangle.nw @@ -0,0 +1,102 @@ +################################################################################ +# +# Optimized Energies (au) and bond distances (Angstroms) +# for D2h rectangular {1}^Ag Si_4 cluster +# +# Grid Energy r(short) r(long) +# ------------------------------------------ +# 24x24x24 -15.54137208 2.235 2.378 +# 32x32x32 -15.54827709 2.233 2.378 +# 40x40x40 -15.55068449 2.230 2.386 +# 48x48x48 -15.55147121 2.230 2.386 +# 64x64x64 -15.55163772 2.230 2.386 +# +# +# +# Energy Differences between rectangular and linear Si_4 cluster +# +# Grid DeltaE=Rectangle-Linear +# ------------------------------------------ +# 24x24x24 -0.027560 (-0.750 eV) +# 32x32x32 -0.026064 (-0.709 eV) +# 40x40x40 -0.024282 (-0.661 eV) +# 48x48x48 -0.024367 (-0.663 eV) +# 64x64x64 -0.024345 (-0.662 eV) +# +# +# +# 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 "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 diff --git a/examples/pspw/session1/si4.rhombus.nw b/examples/pspw/session1/si4.rhombus.nw new file mode 100644 index 0000000000..1d98b13f4b --- /dev/null +++ b/examples/pspw/session1/si4.rhombus.nw @@ -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 diff --git a/examples/pspw/session1/silicon.nw b/examples/pspw/session1/silicon.nw new file mode 100644 index 0000000000..2cceb02f48 --- /dev/null +++ b/examples/pspw/session1/silicon.nw @@ -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 + + +