git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5715 f3b2605a-c512-4ea7-a41b-209d697bcdaa

2011-02-22 22:35:22 +00:00
parent f50885fd46
commit 1d4a6440d1
57 changed files with 57130 additions and 0 deletions
--- a/examples/USER/eff/ECP/Si2H6/data.Si2H6
+++ b/examples/USER/eff/ECP/Si2H6/data.Si2H6
@ -0,0 +1,40 @@
+Created using cfg2lammps (c) AJB-2009
+
+22 atoms
+3 atom types
+
+-1000.000 1000.0 xlo xhi
+-1000.000 1000.0 ylo yhi
+-1000.000 1000.0 zlo zhi
+
+Masses
+
+1 9.012182
+2 1.007940
+3 1.000000
+
+Atoms
+
+1 1 4.00 3 1.691398 0.000000 0.000000 -1.176371
+2 1 4.00 3 1.691398 0.000000 0.000000 1.176371
+3 2 1.00 0 0.0 -2.280293 1.316528 -3.203870
+4 2 1.00 0 0.0 2.280293 1.316528 -3.203870
+5 2 1.00 0 0.0 0.000000 -2.633055 -3.203870
+6 2 1.00 0 0.0 2.280293 -1.316528 3.203870
+7 2 1.00 0 0.0 0.000000 2.633055 3.203870
+8 2 1.00 0 0.0 -2.280293 -1.316528 3.203870
+9 3 0.0 1 1.984000 -1.612167 0.930785 -2.916481
+10 3 0.0 -1 1.984000 -1.612167 0.930785 -2.916481
+11 3 0.0 1 1.984000 1.612167 0.930785 -2.916481
+12 3 0.0 -1 1.984000 1.612167 0.930785 -2.916481
+13 3 0.0 1 1.984000 0.000000 -1.861570 -2.916481
+14 3 0.0 -1 1.984000 0.000000 -1.861570 -2.916481
+15 3 0.0 1 1.810000 0.000000 0.000000 0.000000
+16 3 0.0 -1 1.810000 0.000000 0.000000 0.000000
+17 3 0.0 1 1.984000 1.612167 -0.930785 2.916481
+18 3 0.0 -1 1.984000 1.612167 -0.930785 2.916481
+19 3 0.0 1 1.984000 0.000000 1.861570 2.916481
+20 3 0.0 -1 1.984000 0.000000 1.861570 2.916481
+21 3 0.0 1 1.984000 -1.612167 -0.930785 2.916481
+22 3 0.0 -1 1.984000 -1.612167 -0.930785 2.916481
+
--- a/examples/USER/eff/ECP/Si2H6/data.Si2H6.ang
+++ b/examples/USER/eff/ECP/Si2H6/data.Si2H6.ang
@ -0,0 +1,40 @@
+Created using cfg2lammps (c) AJB-2009
+
+22 atoms
+3 atom types
+
+-529.177249 529.177249 xlo xhi
+-529.177249 529.177249 ylo yhi
+-529.177249 529.177249 zlo zhi
+
+Masses
+
+1 28.086589324618736
+2 1.007940
+3 0.0005446623093682
+
+Atoms
+
+1 1 4.00 3 0.895049 0.000000 0.000000 -0.622509 
+2 1 4.00 3 0.895049 0.000000 0.000000 0.622509 
+3 2 1.00 0 0.000000 -1.206679 0.696677 -1.695415 
+4 2 1.00 0 0.000000 1.206679 0.696677 -1.695415 
+5 2 1.00 0 0.000000 0.000000 -1.393353 -1.695415 
+6 2 1.00 0 0.000000 1.206679 -0.696677 1.695415 
+7 2 1.00 0 0.000000 0.000000 1.393353 1.695415 
+8 2 1.00 0 0.000000 -1.206679 -0.696677 1.695415 
+9 3 0.0 1 1.049888 -0.853122 0.492550 -1.543335 
+10 3 0.0 -1 1.049888 -0.853122 0.492550 -1.543335 
+11 3 0.0 1 1.049888 0.853122 0.492550 -1.543335 
+12 3 0.0 -1 1.049888 0.853122 0.492550 -1.543335 
+13 3 0.0 1 1.049888 0.000000 -0.985100 -1.543335 
+14 3 0.0 -1 1.049888 0.000000 -0.985100 -1.543335 
+15 3 0.0 1 0.957811 0.000000 0.000000 0.000000 
+16 3 0.0 -1 0.957811 0.000000 0.000000 0.000000 
+17 3 0.0 1 1.049888 0.853122 -0.492550 1.543335 
+18 3 0.0 -1 1.049888 0.853122 -0.492550 1.543335 
+19 3 0.0 1 1.049888 0.000000 0.985100 1.543335 
+20 3 0.0 -1 1.049888 0.000000 0.985100 1.543335 
+21 3 0.0 1 1.049888 -0.853122 -0.492550 1.543335 
+22 3 0.0 -1 1.049888 -0.853122 -0.492550 1.543335 
+
--- a/examples/USER/eff/ECP/Si2H6/in.Si2H6
+++ b/examples/USER/eff/ECP/Si2H6/in.Si2H6
@ -0,0 +1,49 @@
+
+# Created 2011-01-07
+
+# General parameters
+
+variable	sname index Si2H6
+log		${sname}.log
+
+units		electron
+newton		on
+boundary	f f f
+
+atom_style      electron
+
+read_data       data.${sname}
+
+pair_style      eff/cut 1000.0
+pair_coeff      * *
+
+compute         energies all pair eff/cut
+variable        eke equal c_energies[1]
+variable        epauli equal c_energies[2]
+variable        estatics equal c_energies[3]
+variable        errestrain equal c_energies[4]
+
+communicate     single vel yes
+
+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)
+
+compute         effTemp all temp/eff
+compute         effPress all pressure effTemp
+
+thermo          2
+thermo_style    custom step etotal pe ke v_eke v_epauli v_estatics v_errestrain temp press v_press 
+thermo_modify   temp effTemp press effPress
+
+# Minimization
+
+min_style       cg
+dump            1 all xyz 2 ${sname}.min.xyz
+dump            2 all custom 2 ${sname}.min.lammpstrj id type q spin eradius x y z fx fy fz erforce
+min_modify      line quadratic
+minimize        0 1.0e-5 1000 10000
+
+undump		1
+undump		2
+
--- a/examples/USER/eff/ECP/Si2H6/in.Si2H6.ang
+++ b/examples/USER/eff/ECP/Si2H6/in.Si2H6.ang
@ -0,0 +1,61 @@
+
+# Created 2011-01-07
+
+# General parameters
+
+variable	sname index Si2H6.ang
+log		${sname}.log
+
+units		real
+newton		on
+boundary	f f f
+
+atom_style      electron
+
+read_data       data.${sname}
+
+pair_style      eff/cut 529.177249
+pair_coeff      * *
+
+compute         energies all pair eff/cut
+variable        eke equal c_energies[1]
+variable        epauli equal c_energies[2]
+variable        estatics equal c_energies[3]
+variable        errestrain equal c_energies[4]
+
+communicate     single vel yes
+
+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)
+
+compute         effTemp all temp/eff
+compute         effPress all pressure effTemp
+
+thermo          10
+thermo_style    custom step etotal pe ke v_eke v_epauli v_estatics v_errestrain temp press v_press 
+thermo_modify   temp effTemp press effPress
+
+# Minimization
+
+min_style       cg
+dump            1 all xyz 10 ${sname}.min.xyz
+dump            2 all custom 10 ${sname}.min.lammpstrj id type q spin eradius x y z fx fy fz erforce
+min_modify      line quadratic
+minimize        0 1.0e-6 2000 10000
+
+undump		1
+undump		2
+
+# Equilibrate at 300K
+velocity        all create 300.0 4928459 rot yes mom yes dist gaussian
+
+timestep        0.001
+
+dump            1 all custom 1000 ${sname}.nvt.lammpstrj id type q spin eradius x y z fx fy fz erforce
+#fix            0 all langevin/eff 300.0 300.0 0.1
+fix             1 all nvt/eff temp 300.0 300.0 0.1
+
+run             200000
+
+