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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9184 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2013-01-02 16:48:13 +00:00
parent 5b9c57e438
commit a69bbed0b7
7 changed files with 5064 additions and 5 deletions
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2
examples/USER/eff/ECP/Si2H6/data.Si2H6
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@ -9,7 +9,7 @@ Created using cfg2lammps (c) AJB-2009
Masses
1 9.012182
1 28.086589324618736
2 1.007940
3 1.000000

2
examples/USER/eff/ECP/Si2H6/in.Si2H6
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@ -14,7 +14,7 @@ atom_style electron
read_data data.${sname}
pair_style eff/cut 1000.0
pair_style eff/cut 1000.0 ecp 1 Si
pair_coeff * *
compute energies all pair eff/cut

5018
examples/USER/eff/ECP/SiC/bulk/data.SiC Normal file
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41
examples/USER/eff/ECP/SiC/bulk/in.SiC Normal file
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@ -0,0 +1,41 @@
variable sname index SiC
variable nstep equal 100
units electron
newton on
boundary p p p
atom_style electron
read_data data.${sname}
pair_style eff/cut 20.0 limit_eradius pressure_with_evirials ecp 1 Si 2 C
pair_coeff * *
pair_coeff 1 s 0.320852 2.283269 0.814857
pair_coeff 2 p 22.721015 0.728733 1.103199 17.695345 6.693621
communicate single vel yes
neigh_modify one 4000 page 40000
compute energies all pair eff/cut
variable eke equal c_energies[1]
variable epauli equal c_energies[2]
variable ecoul equal c_energies[3]
variable erres equal c_energies[4]
variable etotalnew equal c_energies[1]+c_energies[2]+c_energies[3]+c_energies[4]
thermo ${nstep}
thermo_style custom step etotal pe ke v_etotalnew v_eke v_epauli v_ecoul v_erres
thermo_modify format float %16.8f
thermo_modify lost warn norm yes flush yes
# Minimization
min_style cg
dump 1 all xyz ${nstep} ${sname}.min.xyz
dump 2 all custom ${nstep} ${sname}.min.lammpstrj id type q spin eradius x y z fx fy fz erforce
dump 3 all custom ${nstep} ${sname}.data.restart id type q spin eradius x y z
min_modify line quadratic
minimize 0 1e-8 100000 1000000

2
examples/USER/eff/ECP/SiH4/data.SiH4
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@ -9,7 +9,7 @@ Created using cfg2lammps (c) AJB-2009
Masses
1 9.012182
1 28.086589324618736
2 1.007940
3 1.000000

2
examples/USER/eff/ECP/SiH4/in.SiH4
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@ -15,7 +15,7 @@ atom_style electron
read_data data.${sname}
pair_style eff/cut 1000.0
pair_style eff/cut 1000.0 ecp 1 Si
pair_coeff * *
compute energies all pair eff/cut

2
examples/USER/eff/ECP/SiH4/in.SiH4.ang
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@ -14,7 +14,7 @@ atom_style electron
read_data data.${sname}
pair_style eff/cut 529.177249
pair_style eff/cut 529.177249 ecp 1 Si
pair_coeff * *
compute energies all pair eff/cut