From 6ce7d46695c730563e519dcfef201c593b74d040 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Wed, 1 Sep 2010 18:55:48 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4648 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- examples/USER/eff/Auger-Adamantane/README | 9 + .../USER/eff/Auger-Adamantane/data.adamantane | 119 + .../Auger-Adamantane/data.adamantane_ionized | 118 + .../in.adamantane_ionized.nve | 51 + examples/USER/eff/Be-solid/README | 3 + examples/USER/eff/Be-solid/data.Be-solid | 20176 ++++++++++++++++ examples/USER/eff/Be-solid/in.Be-solid.spe | 30 + examples/USER/eff/CH4/README | 2 + examples/USER/eff/CH4/data.ch4 | 32 + examples/USER/eff/CH4/data.ch4_ionized | 31 + examples/USER/eff/CH4/in.ch4.dynamics | 40 + examples/USER/eff/CH4/in.ch4_ionized.dynamics | 41 + examples/USER/eff/H/README | 1 + examples/USER/eff/H/data.h_atom | 19 + examples/USER/eff/H/in.h_atom.min | 30 + examples/USER/eff/H/in.h_atom.spe | 23 + examples/USER/eff/H2/README | 1 + examples/USER/eff/H2/data.h2 | 144 + examples/USER/eff/H2/in.h2 | 49 + examples/USER/eff/H_plasma/README | 2 + examples/USER/eff/H_plasma/data.h2bulk | 13734 +++++++++++ examples/USER/eff/H_plasma/in.h2bulk.npt | 47 + examples/USER/eff/H_plasma/in.h2bulk.nve | 48 + examples/USER/eff/Li-dendritic/README | 2 + .../USER/eff/Li-dendritic/data.Li-dendritic | 3472 +++ .../USER/eff/Li-dendritic/in.Li-dendritic.min | 37 + .../USER/eff/Li-dendritic/in.Li-dendritic.nvt | 51 + examples/USER/eff/Li-solid/README | 3 + examples/USER/eff/Li-solid/data.Li | 2016 ++ examples/USER/eff/Li-solid/in.Li | 34 + examples/USER/eff/README | 11 + 31 files changed, 40376 insertions(+) create mode 100644 examples/USER/eff/Auger-Adamantane/README create mode 100644 examples/USER/eff/Auger-Adamantane/data.adamantane create mode 100644 examples/USER/eff/Auger-Adamantane/data.adamantane_ionized create mode 100644 examples/USER/eff/Auger-Adamantane/in.adamantane_ionized.nve create mode 100644 examples/USER/eff/Be-solid/README create mode 100644 examples/USER/eff/Be-solid/data.Be-solid create mode 100644 examples/USER/eff/Be-solid/in.Be-solid.spe create mode 100644 examples/USER/eff/CH4/README create mode 100644 examples/USER/eff/CH4/data.ch4 create mode 100644 examples/USER/eff/CH4/data.ch4_ionized create mode 100644 examples/USER/eff/CH4/in.ch4.dynamics create mode 100644 examples/USER/eff/CH4/in.ch4_ionized.dynamics create mode 100644 examples/USER/eff/H/README create mode 100644 examples/USER/eff/H/data.h_atom create mode 100644 examples/USER/eff/H/in.h_atom.min create mode 100644 examples/USER/eff/H/in.h_atom.spe create mode 100644 examples/USER/eff/H2/README create mode 100644 examples/USER/eff/H2/data.h2 create mode 100644 examples/USER/eff/H2/in.h2 create mode 100644 examples/USER/eff/H_plasma/README create mode 100644 examples/USER/eff/H_plasma/data.h2bulk create mode 100644 examples/USER/eff/H_plasma/in.h2bulk.npt create mode 100644 examples/USER/eff/H_plasma/in.h2bulk.nve create mode 100644 examples/USER/eff/Li-dendritic/README create mode 100644 examples/USER/eff/Li-dendritic/data.Li-dendritic create mode 100644 examples/USER/eff/Li-dendritic/in.Li-dendritic.min create mode 100644 examples/USER/eff/Li-dendritic/in.Li-dendritic.nvt create mode 100644 examples/USER/eff/Li-solid/README create mode 100644 examples/USER/eff/Li-solid/data.Li create mode 100644 examples/USER/eff/Li-solid/in.Li create mode 100644 examples/USER/eff/README diff --git a/examples/USER/eff/Auger-Adamantane/README b/examples/USER/eff/Auger-Adamantane/README new file mode 100644 index 0000000000..8d482178ec --- /dev/null +++ b/examples/USER/eff/Auger-Adamantane/README @@ -0,0 +1,9 @@ +In the Auger process, a valence electron falls in to a core hole, which +releases enough energy to eject another valence electron. Thus a state with +two valence holes is created. Using eFF it is possible to track, for the first +time, the continuous evolution of a core-hole state into a two-valence hole state, +with full electron and nuclear dynamics included (Adamantane case). +To simulate the dissociation dynamics of core-ionized adamantane, we proceed +by deleting a core electron from the data.adamantane structure. +An complete Adamantane molecule is also provided. +Finite system. diff --git a/examples/USER/eff/Auger-Adamantane/data.adamantane b/examples/USER/eff/Auger-Adamantane/data.adamantane new file mode 100644 index 0000000000..6e07b0e4ce --- /dev/null +++ b/examples/USER/eff/Auger-Adamantane/data.adamantane @@ -0,0 +1,119 @@ +Created by AJB + +102 atoms +3 atom types + +-500.0 500.0 xlo xhi +-500.0 500.0 ylo yhi +-500.0 500.0 zlo zhi + +Masses + +1 12.01070 # C nuclei +2 1.000794 # H nuclei +3 1.000000 # electron + +Atoms + +1 1 6.00 0 0.000000 0.223271 2.836177 0.99547 +2 1 6.00 0 0.000000 -0.611326 1.278041 3.303884 +3 1 6.00 0 0.000000 -0.645795 -1.544681 2.608294 +4 1 6.00 0 0.000000 -2.509122 -1.980433 0.419368 +5 1 6.00 0 0.000000 -1.674732 -0.422977 -1.889518 +6 1 6.00 0 0.000000 -1.640226 2.39965 -1.193097 +7 1 6.00 0 0.000000 2.018681 -2.373515 1.79163 +8 1 6.00 0 0.000000 2.887596 2.006776 0.178976 +9 1 6.00 0 0.000000 0.98999 -1.251962 -2.705445 +10 1 6.00 0 0.000000 2.853997 -0.815965 -0.517029 +11 2 1.00 0 0.000000 -3.029741 -0.739677 -3.479893 +12 2 1.00 0 0.000000 -4.456466 -1.425024 1.003463 +13 2 1.00 0 0.000000 -2.581253 -4.027951 -0.074795 +14 2 1.00 0 0.000000 -1.252983 -2.67657 4.28622 +15 2 1.00 0 0.000000 -2.524731 1.891635 3.93955 +16 2 1.00 0 0.000000 0.703394 1.61118 4.917143 +17 2 1.00 0 0.000000 0.247516 4.887701 1.501501 +18 2 1.00 0 0.000000 2.027034 -4.428006 1.321731 +19 2 1.00 0 0.000000 3.379737 -2.105382 3.378244 +20 2 1.00 0 0.000000 4.790758 -1.418428 -1.109855 +21 2 1.00 0 0.000000 -1.077541 3.552194 -2.865467 +22 2 1.00 0 0.000000 -3.572149 3.033181 -0.63782 +23 2 1.00 0 0.000000 1.599389 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+63 3 0.00 1 1.258000 -0.342371 -0.83747 -2.297482 +64 3 0.00 -1 1.258000 -0.342371 -0.83747 -2.297482 +65 3 0.00 1 1.258000 2.436339 -1.59474 0.637301 +66 3 0.00 -1 1.258000 2.436339 -1.59474 0.637301 +67 3 0.00 1 1.258000 2.870796 0.595405 -0.169027 +68 3 0.00 -1 1.258000 2.870796 0.595405 -0.169027 +69 3 0.00 1 1.258000 1.921993 -1.033964 -1.611237 +70 3 0.00 -1 1.258000 1.921993 -1.033964 -1.611237 +71 3 0.00 1 1.543000 -2.632724 -0.646884 -3.013913 +72 3 0.00 -1 1.543000 -2.632724 -0.646884 -3.013913 +73 3 0.00 1 1.543000 -3.885894 -1.587759 0.832324 +74 3 0.00 -1 1.543000 -3.885894 -1.587759 0.832324 +75 3 0.00 1 1.543000 -2.560118 -3.428028 0.069995 +76 3 0.00 -1 1.543000 -2.560118 -3.428028 0.069995 +77 3 0.00 1 1.543000 -1.075077 -2.344927 3.794588 +78 3 0.00 -1 1.543000 -1.075077 -2.344927 3.794588 +79 3 0.00 1 1.543000 -1.964103 1.711852 3.7533 +80 3 0.00 -1 1.543000 -1.964103 1.711852 3.7533 +81 3 0.00 1 1.543000 0.318181 1.513571 4.444458 +82 3 0.00 -1 1.543000 0.318181 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1.543000 3.342182 2.816694 -0.986155 diff --git a/examples/USER/eff/Auger-Adamantane/data.adamantane_ionized b/examples/USER/eff/Auger-Adamantane/data.adamantane_ionized new file mode 100644 index 0000000000..17bbab695e --- /dev/null +++ b/examples/USER/eff/Auger-Adamantane/data.adamantane_ionized @@ -0,0 +1,118 @@ +Created by AJB + +101 atoms +3 atom types + +-50.0 50.0 xlo xhi +-50.0 50.0 ylo yhi +-50.0 50.0 zlo zhi + +Masses + +1 12.01070 # C nuclei +2 1.000794 # H nuclei +3 1.000000 # electron + +Atoms + +1 1 6.00 0 0.000000 0.224230 2.918607 1.015812 +2 1 6.00 0 0.000000 -0.634450 1.314460 3.390303 +3 1 6.00 0 0.000000 -0.670162 -1.590173 2.675707 +4 1 6.00 0 0.000000 -2.586695 -2.037708 0.422846 +5 1 6.00 0 0.000000 -1.729127 -0.435706 -1.953488 +6 1 6.00 0 0.000000 -1.692867 2.468206 -1.236000 +7 1 6.00 0 0.000000 2.071281 -2.442011 1.834504 +8 1 6.00 0 0.000000 2.965108 2.063979 0.175607 +9 1 6.00 0 0.000000 1.013015 -1.288254 -2.791737 +10 1 6.00 0 0.000000 2.931847 -0.840220 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-0.010226 +89 3 0.00 1 1.603792 -1.218394 -2.612849 4.191661 +90 3 0.00 1 1.558507 -2.300135 1.839753 3.919625 +91 3 0.00 1 1.558620 0.522041 1.594565 4.774310 +92 3 0.00 1 1.603792 0.246496 4.772002 1.472951 +93 3 0.00 1 1.558582 2.062319 -4.217199 1.410516 +94 3 0.00 1 1.558537 3.245048 -2.186529 3.208486 +95 3 0.00 1 1.603791 4.681408 -1.384588 -1.076860 +96 3 0.00 1 1.558565 -1.184793 3.454906 -2.684898 +97 3 0.00 1 1.558559 -3.365733 3.001032 -0.737405 +98 3 0.00 1 1.558551 1.538708 -0.326106 -4.250794 +99 3 0.00 1 1.558563 0.997214 -3.055912 -3.245768 +100 3 0.00 1 1.558524 4.144833 2.349324 1.538532 +101 3 0.00 1 1.558594 3.503398 3.047996 -1.264247 diff --git a/examples/USER/eff/Auger-Adamantane/in.adamantane_ionized.nve b/examples/USER/eff/Auger-Adamantane/in.adamantane_ionized.nve new file mode 100644 index 0000000000..08ef9fc219 --- /dev/null +++ b/examples/USER/eff/Auger-Adamantane/in.adamantane_ionized.nve @@ -0,0 +1,51 @@ +variable sname index adamantane_ionized +log ${sname}.nve.log + +units electron +newton on +boundary f f f + +atom_style electron + +read_data data.${sname} + +pair_style eff/cut 100.0 0 0 +pair_coeff * * + +communicate single vel yes + +compute effTemp all temp/eff + +thermo 1000 +thermo_style custom step pe temp press +thermo_modify temp effTemp + +# Minimization +min_style cg +dump 1 all xyz 500 ${sname}.min.xyz +dump 2 all custom 500 ${sname}.min.lammpstrj id type x y z spin eradius fx fy fz erforce +min_modify line quadratic +minimize 0.0 1.0e-5 10000 100000 + +undump 1 +undump 2 + +#restart timestep + +# set velocities for nve +#velocity all create 300.0 4928459 dist uniform + +# NVE +timestep 0.001 + +fix 1 all nve/eff +dump 1 all xyz 1000 ${sname}.nve.xyz +dump 2 all custom 1000 ${sname}.nve.lammpstrj id type x y z spin eradius fx fy fz erforce +#restart 1000 ${sname}.nve.restart1 ${sname}.nve.restart2 + +run 200000 + +unfix 1 +undump 1 +undump 2 + diff --git a/examples/USER/eff/Be-solid/README b/examples/USER/eff/Be-solid/README new file mode 100644 index 0000000000..75d3ddcbd0 --- /dev/null +++ b/examples/USER/eff/Be-solid/README @@ -0,0 +1,3 @@ +Be-solid.spe: beryllium bulk single point energy +Beryllium in eFF and experiment exists as a hexagonal-close packed structure + diff --git a/examples/USER/eff/Be-solid/data.Be-solid b/examples/USER/eff/Be-solid/data.Be-solid new file mode 100644 index 0000000000..e13aebf738 --- /dev/null +++ b/examples/USER/eff/Be-solid/data.Be-solid @@ -0,0 +1,20176 @@ +Created by Be-solid.pl + +20160 atoms +2 atom types + +0.000000 64.288000 xlo xhi +0.000000 63.628618 ylo yhi +0.000000 63.225000 zlo zhi + +Masses + +1 9.012182 +2 1.000000 + +Atoms + +1 1 4.000000 0 0.000000 1.148000 1.988394 1.756250 +2 1 4.000000 0 0.000000 3.444000 5.965183 1.756250 +3 1 4.000000 0 0.000000 1.148000 7.290779 5.268750 +4 1 4.000000 0 0.000000 3.444000 3.313991 5.268750 +5 1 4.000000 0 0.000000 1.148000 1.988394 8.781250 +6 1 4.000000 0 0.000000 3.444000 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22.831250 +20116 2 0.000000 -1 2.500000 1.148000 62.965820 22.831250 +20117 2 0.000000 1 2.500000 58.548000 61.640224 26.343750 +20118 2 0.000000 -1.000000 2.500000 58.548000 61.640224 26.343750 +20119 2 0.000000 1 2.500000 60.844000 57.663435 26.343750 +20120 2 0.000000 -1 2.500000 60.844000 57.663435 26.343750 +20121 2 0.000000 1 2.500000 63.140000 58.989032 29.856250 +20122 2 0.000000 -1 2.500000 63.140000 58.989032 29.856250 +20123 2 0.000000 1 2.500000 1.148000 62.965820 29.856250 +20124 2 0.000000 -1 2.500000 1.148000 62.965820 29.856250 +20125 2 0.000000 1 2.500000 58.548000 61.640224 33.368750 +20126 2 0.000000 -1.000000 2.500000 58.548000 61.640224 33.368750 +20127 2 0.000000 1 2.500000 60.844000 57.663435 33.368750 +20128 2 0.000000 -1 2.500000 60.844000 57.663435 33.368750 +20129 2 0.000000 1 2.500000 63.140000 58.989032 36.881250 +20130 2 0.000000 -1 2.500000 63.140000 58.989032 36.881250 +20131 2 0.000000 1 2.500000 1.148000 62.965820 36.881250 +20132 2 0.000000 -1 2.500000 1.148000 62.965820 36.881250 +20133 2 0.000000 1 2.500000 58.548000 61.640224 40.393750 +20134 2 0.000000 -1.000000 2.500000 58.548000 61.640224 40.393750 +20135 2 0.000000 1 2.500000 60.844000 57.663435 40.393750 +20136 2 0.000000 -1 2.500000 60.844000 57.663435 40.393750 +20137 2 0.000000 1 2.500000 63.140000 58.989032 43.906250 +20138 2 0.000000 -1 2.500000 63.140000 58.989032 43.906250 +20139 2 0.000000 1 2.500000 1.148000 62.965820 43.906250 +20140 2 0.000000 -1 2.500000 1.148000 62.965820 43.906250 +20141 2 0.000000 1 2.500000 58.548000 61.640224 47.418750 +20142 2 0.000000 -1.000000 2.500000 58.548000 61.640224 47.418750 +20143 2 0.000000 1 2.500000 60.844000 57.663435 47.418750 +20144 2 0.000000 -1 2.500000 60.844000 57.663435 47.418750 +20145 2 0.000000 1 2.500000 63.140000 58.989032 50.931250 +20146 2 0.000000 -1 2.500000 63.140000 58.989032 50.931250 +20147 2 0.000000 1 2.500000 1.148000 62.965820 50.931250 +20148 2 0.000000 -1 2.500000 1.148000 62.965820 50.931250 +20149 2 0.000000 1 2.500000 58.548000 61.640224 54.443750 +20150 2 0.000000 -1.000000 2.500000 58.548000 61.640224 54.443750 +20151 2 0.000000 1 2.500000 60.844000 57.663435 54.443750 +20152 2 0.000000 -1 2.500000 60.844000 57.663435 54.443750 +20153 2 0.000000 1 2.500000 63.140000 58.989032 57.956250 +20154 2 0.000000 -1 2.500000 63.140000 58.989032 57.956250 +20155 2 0.000000 1 2.500000 1.148000 62.965820 57.956250 +20156 2 0.000000 -1 2.500000 1.148000 62.965820 57.956250 +20157 2 0.000000 1 2.500000 58.548000 61.640224 61.468750 +20158 2 0.000000 -1.000000 2.500000 58.548000 61.640224 61.468750 +20159 2 0.000000 1 2.500000 60.844000 57.663435 61.468750 +20160 2 0.000000 -1 2.500000 60.844000 57.663435 61.468750 diff --git a/examples/USER/eff/Be-solid/in.Be-solid.spe b/examples/USER/eff/Be-solid/in.Be-solid.spe new file mode 100644 index 0000000000..c07e1a132e --- /dev/null +++ b/examples/USER/eff/Be-solid/in.Be-solid.spe @@ -0,0 +1,30 @@ +variable sname index Be-solid +log ${sname}.spe.log + +units electron +newton on +boundary p p p + +atom_style electron + +read_data data.${sname} + +pair_style eff/cut 31.6125 0 0 +pair_coeff * * + +communicate single vel yes + +neigh_modify one 10000 page 100000 + +compute effTemp all temp/eff + +thermo 10 +thermo_style custom step etotal pe ke temp press +thermo_modify temp effTemp + +dump 1 all custom 1 ${sname}.spe.lammpstrj id type x y z spin eradius + +fix 1 all nve/eff + +run 0 + diff --git a/examples/USER/eff/CH4/README b/examples/USER/eff/CH4/README new file mode 100644 index 0000000000..20714b24c0 --- /dev/null +++ b/examples/USER/eff/CH4/README @@ -0,0 +1,2 @@ +Methane, valence electron ionization and full molecule tests (spe, min, dynamics). +Note: electron mass set to 1 diff --git a/examples/USER/eff/CH4/data.ch4 b/examples/USER/eff/CH4/data.ch4 new file mode 100644 index 0000000000..ebe29be4ed --- /dev/null +++ b/examples/USER/eff/CH4/data.ch4 @@ -0,0 +1,32 @@ +Created by AJB + +15 atoms +3 atom types + +-500.0 500.0 xlo xhi +-500.0 500.0 ylo yhi +-500.0 500.0 zlo zhi + +Masses + +1 12.01070 # C nuclei mass +2 1.000794 # H nuclei mass +3 1.000000 # electron mass + +Atoms +#id|type|q|spin|eradius|x|y|z| +1 1 6.0 0 0.0 0.0 0.0 0.0 +2 2 1.0 0 0.0 1.0 1.0 1.0 +3 2 1.0 0 0.0 -1.0 -1.0 1.0 +4 2 1.0 0 0.0 1.0 -1.0 -1.0 +5 2 1.0 0 0.0 -1.0 1.0 -1.0 +6 3 0.0 -1 0.5 0.0 0.0 0.0 +7 3 0.0 -1 1.0 1.0 1.0 1.0 +8 3 0.0 -1 1.0 -1.0 -1.0 1.0 +9 3 0.0 -1 1.0 1.0 -1.0 -1.0 +10 3 0.0 -1 1.0 -1.0 1.0 -1.0 +11 3 0.0 1 0.5 0.0 0.0 0.0 +12 3 0.0 1 1.0 1.0 1.0 1.0 +13 3 0.0 1 1.0 -1.0 -1.0 1.0 +14 3 0.0 1 1.0 1.0 -1.0 -1.0 +15 3 0.0 1 1.0 -1.0 1.0 -1.0 diff --git a/examples/USER/eff/CH4/data.ch4_ionized b/examples/USER/eff/CH4/data.ch4_ionized new file mode 100644 index 0000000000..8c21a281a1 --- /dev/null +++ b/examples/USER/eff/CH4/data.ch4_ionized @@ -0,0 +1,31 @@ +Created by AJB + +14 atoms +3 atom types + +-5000.0 5000.0 xlo xhi +-5000.0 5000.0 ylo yhi +-5000.0 5000.0 zlo zhi + +Masses + +1 12.01070 # C nuclei mass +2 1.000794 # H nuclei mass +3 1.000000 # electron mass + +Atoms + +1 1 6.000000 0 0.0 0.000000 -0.000000 0.000000 +2 2 1.000000 0 0.0 1.247211 1.247211 1.247211 +3 2 1.000000 0 0.0 -1.247211 -1.247211 1.247211 +4 2 1.000000 0 0.0 1.247211 -1.247211 -1.247211 +5 2 1.000000 0 0.0 -1.247211 1.247211 -1.247211 +6 3 0.000000 -1 0.329128 -0.000000 0.000000 -0.000000 +7 3 0.000000 -1 1.486181 0.979221 0.979221 0.979221 +8 3 0.000000 -1 1.486181 -0.979221 -0.979221 0.979221 +9 3 0.000000 -1 1.486181 0.979221 -0.979221 -0.979221 +10 3 0.000000 -1 1.486181 -0.979221 0.979221 -0.979221 +11 3 0.000000 1 0.329128 -0.000000 0.000000 0.000000 +12 3 0.000000 1 1.486181 -0.979221 -0.979221 0.979221 +13 3 0.000000 1 1.486181 0.979221 -0.979221 -0.979221 +14 3 0.000000 1 1.486181 -0.979221 0.979221 -0.979221 diff --git a/examples/USER/eff/CH4/in.ch4.dynamics b/examples/USER/eff/CH4/in.ch4.dynamics new file mode 100644 index 0000000000..4d4adf94f3 --- /dev/null +++ b/examples/USER/eff/CH4/in.ch4.dynamics @@ -0,0 +1,40 @@ +variable sname index ch4 +log ${sname}.nve.log + +units electron +newton on +boundary f f f + +atom_style electron + +read_data data.${sname} + +pair_style eff/cut 100.0 +pair_coeff * * + +communicate single vel yes + +# Minimize +min_style cg +dump 1 all custom 1 ${sname}.min.lammpstrj id type q spin eradius x y z +min_modify line quadratic dmax 0.1 +minimize 0 1.0e-6 1000 10000 + +# Dynamics + +compute effTemp all temp/eff + +thermo 1000 +thermo_style custom step pe temp press +thermo_modify temp effTemp + +velocity all create 300.0 4928459 dist gaussian rot yes mom yes + +timestep 0.005 +fix 1 all nve/eff + +# the custom dump includes the radii +dump 2 all custom 1000 ${sname}.nve.lammpstrj id type q spin eradius x y z +dump 3 all xyz 1000 ${sname}.nve.xyz + +run 100000 diff --git a/examples/USER/eff/CH4/in.ch4_ionized.dynamics b/examples/USER/eff/CH4/in.ch4_ionized.dynamics new file mode 100644 index 0000000000..647979aa26 --- /dev/null +++ b/examples/USER/eff/CH4/in.ch4_ionized.dynamics @@ -0,0 +1,41 @@ +variable sname index ch4_ionized +log ${sname}.nvt.log + +units electron +newton on +boundary f f f + +atom_style electron + +read_data data.${sname} + +pair_style eff/cut 5000.0 0 0 +pair_coeff * * + +communicate single vel yes + +# minimize +min_style cg +min_modify line quadratic +minimize 0 1.0e-6 10000 100000 + +# dynamics +compute effTemp all temp/eff + +thermo 100 +thermo_style custom step etotal pe ke temp press +thermo_modify temp effTemp + +# equilibrate +timestep 0.001 +fix 1 all nvt/eff temp 300.0 300.0 0.1 + +# the custom dump includes the radii +dump 1 all custom 100 ${sname}.nvt.lammpstrj id type x y z spin eradius +dump 2 all xyz 100 ${sname}.nvt.xyz + +run 1000000 + +fix 2 all nve/eff + +run 1000000 diff --git a/examples/USER/eff/H/README b/examples/USER/eff/H/README new file mode 100644 index 0000000000..5d25b21c75 --- /dev/null +++ b/examples/USER/eff/H/README @@ -0,0 +1 @@ +Simple Hydrogen atom example (finite) diff --git a/examples/USER/eff/H/data.h_atom b/examples/USER/eff/H/data.h_atom new file mode 100644 index 0000000000..0afec4b133 --- /dev/null +++ b/examples/USER/eff/H/data.h_atom @@ -0,0 +1,19 @@ +Created by AJB + +2 atoms +2 atom types + +-10.0 10.0 xlo xhi +-10.0 10.0 ylo yhi +-10.0 10.0 zlo zhi + +Masses + +1 1.000794 # H nuclei mass +2 1.000000 # electron mass + +Atoms +#id|type|q|spin|r|x|y|z| +1 1 1.0 0 0.0 0.0 0.0 0.0 +2 2 0.0 1 1.0 0.0 0.0 0.0 + diff --git a/examples/USER/eff/H/in.h_atom.min b/examples/USER/eff/H/in.h_atom.min new file mode 100644 index 0000000000..851223e29a --- /dev/null +++ b/examples/USER/eff/H/in.h_atom.min @@ -0,0 +1,30 @@ +variable sname index h_atom +log ${sname}.min.log + +units electron +newton on +boundary f f f + +atom_style electron + +read_data data.${sname} + +pair_style eff/cut 10.0 0 0 +pair_coeff * * + +communicate single vel yes + +compute effTemp all temp/eff + +thermo 1 +thermo_style multi +thermo_modify temp effTemp + +dump 1 all xyz 1 ${sname}.min.xyz +dump 2 all custom 1 ${sname}.min.lammpstrj id type x y z eradius +dump 3 all custom 1 ${sname}.min.forces id type fx fy fz erforce + +min_style cg +min_modify line quadratic dmax 2.0 +minimize 1.0e-4 1.0e-4 1000 100000 + diff --git a/examples/USER/eff/H/in.h_atom.spe b/examples/USER/eff/H/in.h_atom.spe new file mode 100644 index 0000000000..b7adeab95b --- /dev/null +++ b/examples/USER/eff/H/in.h_atom.spe @@ -0,0 +1,23 @@ +variable sname index h_atom +log ${sname}.spe.log + +units electron +newton on +boundary f f f + +atom_style electron + +read_data data.${sname} + +pair_style eff/cut 500.0 0 0 +pair_coeff * * + +communicate single vel yes + +compute effTemp all temp/eff + +thermo 1 +thermo_style multi +thermo_modify temp effTemp + +run 0 diff --git a/examples/USER/eff/H2/README b/examples/USER/eff/H2/README new file mode 100644 index 0000000000..7e6f0f9d9c --- /dev/null +++ b/examples/USER/eff/H2/README @@ -0,0 +1 @@ +This example demonstrates the use of several eff-related commands. No particular physics is explored. diff --git a/examples/USER/eff/H2/data.h2 b/examples/USER/eff/H2/data.h2 new file mode 100644 index 0000000000..0ac0168584 --- /dev/null +++ b/examples/USER/eff/H2/data.h2 @@ -0,0 +1,144 @@ +Created with h2.pl + +128 atoms +2 atom types + +0.000000 12.895936 xlo xhi +0.000000 12.895936 ylo yhi +0.000000 12.895936 zlo zhi + +Masses + +1 1.007940 +2 1.000000 + +Atoms + +1 1 1.000000 0 0.000000 1.611992 1.611992 2.111992 +2 1 1.000000 0 0.000000 1.611992 1.611992 4.335976 +3 1 1.000000 0 0.000000 1.611992 1.611992 8.559960 +4 1 1.000000 0 0.000000 1.611992 1.611992 10.783944 +5 1 1.000000 0 0.000000 1.611992 4.835976 2.111992 +6 1 1.000000 0 0.000000 1.611992 4.835976 4.335976 +7 1 1.000000 0 0.000000 1.611992 4.835976 8.559960 +8 1 1.000000 0 0.000000 1.611992 4.835976 10.783944 +9 1 1.000000 0 0.000000 1.611992 8.059960 2.111992 +10 1 1.000000 0 0.000000 1.611992 8.059960 4.335976 +11 1 1.000000 0 0.000000 1.611992 8.059960 8.559960 +12 1 1.000000 0 0.000000 1.611992 8.059960 10.783944 +13 1 1.000000 0 0.000000 1.611992 11.283944 2.111992 +14 1 1.000000 0 0.000000 1.611992 11.283944 4.335976 +15 1 1.000000 0 0.000000 1.611992 11.283944 8.559960 +16 1 1.000000 0 0.000000 1.611992 11.283944 10.783944 +17 1 1.000000 0 0.000000 4.835976 1.611992 2.111992 +18 1 1.000000 0 0.000000 4.835976 1.611992 4.335976 +19 1 1.000000 0 0.000000 4.835976 1.611992 8.559960 +20 1 1.000000 0 0.000000 4.835976 1.611992 10.783944 +21 1 1.000000 0 0.000000 4.835976 4.835976 2.111992 +22 1 1.000000 0 0.000000 4.835976 4.835976 4.335976 +23 1 1.000000 0 0.000000 4.835976 4.835976 8.559960 +24 1 1.000000 0 0.000000 4.835976 4.835976 10.783944 +25 1 1.000000 0 0.000000 4.835976 8.059960 2.111992 +26 1 1.000000 0 0.000000 4.835976 8.059960 4.335976 +27 1 1.000000 0 0.000000 4.835976 8.059960 8.559960 +28 1 1.000000 0 0.000000 4.835976 8.059960 10.783944 +29 1 1.000000 0 0.000000 4.835976 11.283944 2.111992 +30 1 1.000000 0 0.000000 4.835976 11.283944 4.335976 +31 1 1.000000 0 0.000000 4.835976 11.283944 8.559960 +32 1 1.000000 0 0.000000 4.835976 11.283944 10.783944 +33 1 1.000000 0 0.000000 8.059960 1.611992 2.111992 +34 1 1.000000 0 0.000000 8.059960 1.611992 4.335976 +35 1 1.000000 0 0.000000 8.059960 1.611992 8.559960 +36 1 1.000000 0 0.000000 8.059960 1.611992 10.783944 +37 1 1.000000 0 0.000000 8.059960 4.835976 2.111992 +38 1 1.000000 0 0.000000 8.059960 4.835976 4.335976 +39 1 1.000000 0 0.000000 8.059960 4.835976 8.559960 +40 1 1.000000 0 0.000000 8.059960 4.835976 10.783944 +41 1 1.000000 0 0.000000 8.059960 8.059960 2.111992 +42 1 1.000000 0 0.000000 8.059960 8.059960 4.335976 +43 1 1.000000 0 0.000000 8.059960 8.059960 8.559960 +44 1 1.000000 0 0.000000 8.059960 8.059960 10.783944 +45 1 1.000000 0 0.000000 8.059960 11.283944 2.111992 +46 1 1.000000 0 0.000000 8.059960 11.283944 4.335976 +47 1 1.000000 0 0.000000 8.059960 11.283944 8.559960 +48 1 1.000000 0 0.000000 8.059960 11.283944 10.783944 +49 1 1.000000 0 0.000000 11.283944 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4.335976 +123 2 0.000000 -1 1.823572 11.283944 8.059960 8.559960 +124 2 0.000000 1 1.823572 11.283944 8.059960 10.783944 +125 2 0.000000 -1 1.823572 11.283944 11.283944 2.111992 +126 2 0.000000 1 1.823572 11.283944 11.283944 4.335976 +127 2 0.000000 -1 1.823572 11.283944 11.283944 8.559960 +128 2 0.000000 1 1.823572 11.283944 11.283944 10.783944 diff --git a/examples/USER/eff/H2/in.h2 b/examples/USER/eff/H2/in.h2 new file mode 100644 index 0000000000..ad3cfa20f9 --- /dev/null +++ b/examples/USER/eff/H2/in.h2 @@ -0,0 +1,49 @@ +variable sname index h2 +log ${sname}.spe.log + +units electron +newton on +boundary p p p + +atom_style electron + +read_data data.${sname} + +pair_style eff/cut 6.447968 0 1 +pair_coeff * * + +communicate single vel yes + +min_style cg +min_modify line quadratic +minimize 0 1.0e-6 1000 2000 + +region part block INF 2.0 INF 2.0 INF 5.0 units box +group sub id < 32 + +compute effTemp all temp/eff +compute effPress all pressure effTemp +compute regionT sub temp/region/eff part + +compute peratom all stress/atom +compute p all reduce sum c_peratom[1] c_peratom[2] c_peratom[3] +variable press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol) + +thermo 100 +thermo_style custom step etotal pe ke temp press v_press c_regionT +thermo_modify temp effTemp press effPress + +#velocity all create 300.0 4928459 rot yes dist gaussian + +fix 3 all temp/rescale/eff 10 0.0 300.0 0.02 1.0 +fix 1 all nve/eff + +run 10000 +unfix 3 + +#fix 1 all npt/eff temp 3000.0 3000.0 0.1 iso 1e7 1e7 1.0 drag 0.5 +#dump 1 all custom 100 dump.file id type q spin eradius x y z + +#fix 1 all nve/eff + +run 100000 diff --git a/examples/USER/eff/H_plasma/README b/examples/USER/eff/H_plasma/README new file mode 100644 index 0000000000..cd67a5ed88 --- /dev/null +++ b/examples/USER/eff/H_plasma/README @@ -0,0 +1,2 @@ +Example of a hydrogen plasma, using pre-set velocities for a temperature of 20000K (nve), setting the velocities to 50000K (nvt), and an isobaric-isothermic case (npt) to show volume and density convergence at specified temperature (20000K) and pressure (1GPa). + diff --git a/examples/USER/eff/H_plasma/data.h2bulk b/examples/USER/eff/H_plasma/data.h2bulk new file mode 100644 index 0000000000..b7a923e91d --- /dev/null +++ b/examples/USER/eff/H_plasma/data.h2bulk @@ -0,0 +1,13734 @@ +Created with h2.pl + +13718 atoms +2 atom types + +0.000000 61.255694 xlo xhi +0.000000 61.255694 ylo yhi +0.000000 61.255694 zlo zhi + +Masses + +1 1.007940 +2 1.000000 + +Atoms + +1 1 1.000000 0 0.000000 1.611992 1.611992 2.111992 +2 1 1.000000 0 0.000000 1.611992 1.611992 4.335976 +3 1 1.000000 0 0.000000 1.611992 1.611992 8.559960 +4 1 1.000000 0 0.000000 1.611992 1.611992 10.783944 +5 1 1.000000 0 0.000000 1.611992 1.611992 15.007928 +6 1 1.000000 0 0.000000 1.611992 1.611992 17.231911 +7 1 1.000000 0 0.000000 1.611992 1.611992 21.455895 +8 1 1.000000 0 0.000000 1.611992 1.611992 23.679879 +9 1 1.000000 0 0.000000 1.611992 1.611992 27.903863 +10 1 1.000000 0 0.000000 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0.000000 1 1.823572 59.643702 56.419718 40.799799 +13694 2 0.000000 -1 1.823572 59.643702 56.419718 43.023783 +13695 2 0.000000 1 1.823572 59.643702 56.419718 47.247767 +13696 2 0.000000 -1 1.823572 59.643702 56.419718 49.471751 +13697 2 0.000000 1 1.823572 59.643702 56.419718 53.695734 +13698 2 0.000000 -1 1.823572 59.643702 56.419718 55.919718 +13699 2 0.000000 1 1.823572 59.643702 56.419718 60.143702 +13700 2 0.000000 -1 1.823572 59.643702 59.643702 2.111992 +13701 2 0.000000 1 1.823572 59.643702 59.643702 4.335976 +13702 2 0.000000 -1 1.823572 59.643702 59.643702 8.559960 +13703 2 0.000000 1 1.823572 59.643702 59.643702 10.783944 +13704 2 0.000000 -1 1.823572 59.643702 59.643702 15.007928 +13705 2 0.000000 1 1.823572 59.643702 59.643702 17.231911 +13706 2 0.000000 -1 1.823572 59.643702 59.643702 21.455895 +13707 2 0.000000 1 1.823572 59.643702 59.643702 23.679879 +13708 2 0.000000 -1 1.823572 59.643702 59.643702 27.903863 +13709 2 0.000000 1 1.823572 59.643702 59.643702 30.127847 +13710 2 0.000000 -1 1.823572 59.643702 59.643702 34.351831 +13711 2 0.000000 1 1.823572 59.643702 59.643702 36.575815 +13712 2 0.000000 -1 1.823572 59.643702 59.643702 40.799799 +13713 2 0.000000 1 1.823572 59.643702 59.643702 43.023783 +13714 2 0.000000 -1 1.823572 59.643702 59.643702 47.247767 +13715 2 0.000000 1 1.823572 59.643702 59.643702 49.471751 +13716 2 0.000000 -1 1.823572 59.643702 59.643702 53.695734 +13717 2 0.000000 1 1.823572 59.643702 59.643702 55.919718 +13718 2 0.000000 -1 1.823572 59.643702 59.643702 60.143702 diff --git a/examples/USER/eff/H_plasma/in.h2bulk.npt b/examples/USER/eff/H_plasma/in.h2bulk.npt new file mode 100644 index 0000000000..7a40b46831 --- /dev/null +++ b/examples/USER/eff/H_plasma/in.h2bulk.npt @@ -0,0 +1,47 @@ +variable sname index h2bulk +log ${sname}.npt.log + +units electron +newton on +boundary p p p + +atom_style electron + +read_data data.${sname} + +pair_style eff/cut 30.627847 0 0 +pair_coeff * * + +neigh_modify one 20000 page 200000 + +communicate single vel yes + +compute effTemp all temp/eff + +thermo 100 +thermo_style custom step pe temp press vol +thermo_modify temp effTemp + +# structure minimization +dump 1 all xyz 1 ${sname}.min.xyz +min_style cg +minimize 0 1.0e-4 1 10000 +undump 1 + +# create initial velocities according to temp, w/out e radial dof +velocity all create 20000.0 4928459 rot yes dist gaussian + +# npt +fix 1 all npt/eff temp 20000.0 20000.0 1.0 iso 1e9 1e9 1.0 +variable density equal 11.2058851*mass(all) +thermo_style custom step pe temp press vol v_density +thermo_modify temp effTemp + +dump 2 all xyz 10000 ${sname}.npt.xyz +dump 3 all custom 10000 ${sname}.npt.lammpstrj id type x y z spin eradius + +run 10000000 + +unfix 1 +undump 2 +undump 3 diff --git a/examples/USER/eff/H_plasma/in.h2bulk.nve b/examples/USER/eff/H_plasma/in.h2bulk.nve new file mode 100644 index 0000000000..533b328096 --- /dev/null +++ b/examples/USER/eff/H_plasma/in.h2bulk.nve @@ -0,0 +1,48 @@ +variable sname index h2bulk +log ${sname}.nve.log + +units electron +newton on +boundary p p p + +atom_style electron + +read_data data.${sname} + +pair_style eff/cut 30.627847 0 0 +pair_coeff * * + +neigh_modify one 10000 page 100000 + +communicate single vel yes + +compute effTemp all temp/eff + +thermo 1000 +thermo_style custom step pe temp press +thermo_modify temp effTemp + +# structure minimization +min_style cg +minimize 0 1.0e-4 1000 10000 + +timestep 0.001 + +velocity all create 20000.0 4928459 rot yes mom yes dist gaussian + +# nve +fix 1 all nve/eff +#fix 2 all imd 8888 trate 1 unwrap on nowait on + +compute peatom all pe/atom +compute keatom all ke/atom/eff + +dump 2 all xyz 1000 ${sname}.nve.xyz +dump 3 all custom 1000 ${sname}.nve.lammpstrj id type x y z spin eradius c_peatom c_keatom + +run 100000 + +unfix 1 +#unfix 2 +undump 2 +undump 3 diff --git a/examples/USER/eff/Li-dendritic/README b/examples/USER/eff/Li-dendritic/README new file mode 100644 index 0000000000..24eed28f85 --- /dev/null +++ b/examples/USER/eff/Li-dendritic/README @@ -0,0 +1,2 @@ +Shows the formation of lithium dendrites during the minimization of a volume expanded lithium cell with particle positions remaped to fit the cell. +This depicts the process of electrode replating in lithium batteries, which leads to failure (short-circuit). diff --git a/examples/USER/eff/Li-dendritic/data.Li-dendritic b/examples/USER/eff/Li-dendritic/data.Li-dendritic new file mode 100644 index 0000000000..28870d14d4 --- /dev/null +++ b/examples/USER/eff/Li-dendritic/data.Li-dendritic @@ -0,0 +1,3472 @@ +Created by AJB + +3456 atoms +2 atom types + +0 100.224 xlo xhi +0 100.224 ylo yhi +0 100.224 zlo zhi + +Masses + +1 6.941 # Li nuclei +2 1.000 # electrons + +Atoms + +1 1 3.00 0 0.00000 8.35200 8.35200 8.35200 +2 1 3.00 0 0.00000 16.70400 16.70400 8.35200 +3 1 3.00 0 0.00000 8.35200 16.70400 16.70400 +4 1 3.00 0 0.00000 16.70400 8.35200 16.70400 +5 1 3.00 0 0.00000 8.35200 8.35200 25.05600 +6 1 3.00 0 0.00000 16.70400 16.70400 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100.22400 100.22400 100.22400 diff --git a/examples/USER/eff/Li-dendritic/in.Li-dendritic.min b/examples/USER/eff/Li-dendritic/in.Li-dendritic.min new file mode 100644 index 0000000000..2c9d986965 --- /dev/null +++ b/examples/USER/eff/Li-dendritic/in.Li-dendritic.min @@ -0,0 +1,37 @@ +variable sname index Li-dendritic +log ${sname}.min.log + +units electron +newton on +boundary p p p + +atom_style electron + +#read_data data.${sname} +read_restart ${sname}.min.restart2 + +pair_style eff/cut 50.112 0 0 +pair_coeff * * + +communicate single vel yes + +compute effTemp all temp/eff + +thermo 10 +thermo_style custom step etotal pe ke temp press +thermo_modify temp effTemp + +dump 1 all custom 10 ${sname}.min.lammpstrj id type q spin eradius x y z +dump 2 all xyz 10 ${sname}.min.xyz + +restart 10 ${sname}.nve.restart1 ${sname}.nve.restart2 + +#min_style cg +#min_modify line quadratic dmax 2.0 +#minimize 0.0 1.0e-5 10000 100000 + +velocity all create 300.0 4928459 rot yes dist gaussian + +fix 1 all nve/eff + +run 100 diff --git a/examples/USER/eff/Li-dendritic/in.Li-dendritic.nvt b/examples/USER/eff/Li-dendritic/in.Li-dendritic.nvt new file mode 100644 index 0000000000..8ae71f9a95 --- /dev/null +++ b/examples/USER/eff/Li-dendritic/in.Li-dendritic.nvt @@ -0,0 +1,51 @@ +variable sname index Li-dendritic +log ${sname}.min.log + +units electron +newton on +boundary p p p + +atom_style electron + +read_data data.${sname} +#read_restart ${sname}.min.restart + +pair_style eff/cut 50.112 0 0 +pair_coeff * * + +communicate single vel yes + +compute effTemp all temp/eff +compute effPress all pressure effTemp + +thermo 10 +thermo_style custom step pe temp press +thermo_modify temp effTemp press effPress + +print "Starting minimizer" +min_style cg +#dump 1 all custom 100 ${sname}.min.lammpstrj id type x y z q spin eradius +#dump 2 all xyz 100 ${sname}.min.xyz +min_modify line quadratic dmax 0.05 +minimize 0 1.0e-7 1000 2000 + +write_restart ${sname}.min.restart + +#undump 1 +#undump 2 + +# NVT +reset_timestep 0 +timestep 0.005 + +print "Starting nvt" +fix 1 all nvt/eff temp 300.0 300.0 0.1 +dump 1 all custom 100 ${sname}.nvt.lammpstrj id type x y z spin eradius +dump 2 all xyz 100 ${sname}.nvt.xyz +restart 100 ${sname}.nvt.restart1 ${sname}.nvt.restart2 + +run 10000 + +undump 1 +undump 2 + diff --git a/examples/USER/eff/Li-solid/README b/examples/USER/eff/Li-solid/README new file mode 100644 index 0000000000..34b9b3d784 --- /dev/null +++ b/examples/USER/eff/Li-solid/README @@ -0,0 +1,3 @@ +Lithium fcc example, verifies global pressure, computed through the total virials and kinetics, +is equal to the sum of atomic virials and kinetics. + diff --git a/examples/USER/eff/Li-solid/data.Li b/examples/USER/eff/Li-solid/data.Li new file mode 100644 index 0000000000..f4c85fe73a --- /dev/null +++ b/examples/USER/eff/Li-solid/data.Li @@ -0,0 +1,2016 @@ +Created by AJB + +2000 atoms +2 atom types + +0.000000 41.760000 xlo xhi +0.000000 41.760000 ylo yhi +0.000000 41.760000 zlo 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0.000000 1 3.000000 37.584000 37.584000 16.704000 +1988 2 0.000000 -1 3.000000 41.760000 41.760000 16.704000 +1989 2 0.000000 -1 3.000000 41.760000 37.584000 20.880000 +1990 2 0.000000 1 3.000000 37.584000 41.760000 20.880000 +1991 2 0.000000 -1 3.000000 37.584000 37.584000 25.056000 +1992 2 0.000000 1 3.000000 41.760000 41.760000 25.056000 +1993 2 0.000000 1 3.000000 41.760000 37.584000 29.232000 +1994 2 0.000000 -1 3.000000 37.584000 41.760000 29.232000 +1995 2 0.000000 1 3.000000 37.584000 37.584000 33.408000 +1996 2 0.000000 -1 3.000000 41.760000 41.760000 33.408000 +1997 2 0.000000 1 3.000000 41.760000 37.584000 37.584000 +1998 2 0.000000 -1 3.000000 37.584000 41.760000 37.584000 +1999 2 0.000000 -1 3.000000 37.584000 37.584000 41.760000 +2000 2 0.000000 1 3.000000 41.760000 41.760000 41.760000 diff --git a/examples/USER/eff/Li-solid/in.Li b/examples/USER/eff/Li-solid/in.Li new file mode 100644 index 0000000000..5b9408f0e3 --- /dev/null +++ b/examples/USER/eff/Li-solid/in.Li @@ -0,0 +1,34 @@ +variable sname index Li +log ${sname}.spe.log + +units electron +newton off +boundary p p p + +atom_style electron + +read_data data.${sname} + +pair_style eff/cut 20.88 1 1 +pair_coeff * * + +communicate single vel yes + +neigh_modify one 2000 page 20000 + +compute effTemp all temp/eff +compute effPress all pressure effTemp + +compute peratom all stress/atom +compute p all reduce sum c_peratom[1] c_peratom[2] c_peratom[3] +variable press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol) + +thermo 1 +thermo_style custom step etotal pe ke temp press v_press +thermo_modify temp effTemp press effPress + +fix 1 all npt/eff temp 3000.0 3000.0 0.1 iso 1e7 1e7 1.0 +dump 1 all custom 1 ${sname}.spe.lammpstrj id type x y z spin eradius + +run 100000 + diff --git a/examples/USER/eff/README b/examples/USER/eff/README new file mode 100644 index 0000000000..2444473733 --- /dev/null +++ b/examples/USER/eff/README @@ -0,0 +1,11 @@ +NOTE: most of these examples are provided to demonstrate the +functionality of pEFF, i.e. as illustrative examples, and should not +be used w/out including the proper equilibration procedures, or data +files with unit cell sizes appropriate for minimum image calculations. +Also, most of the electron masses are set to 1, instead of the true +electron mass in amu. If the electron mass is set to the true value, +the recommended integration time step should be 0.0001 (i.e. need to +change it with the "timestep 0.0001" command) + +For more details, please contact the author at +Andres Jaramillo-Botero, ajaramil@wag.caltech.edu