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

examples/USER/eff/ECP/SiH4/data.SiH4

@@ -0,0 +1,31 @@
+Created using cfg2lammps (c) AJB-2009
+
+13 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 0.000000
+2 2 1.00 0 0.0 -1.619843 1.619843 1.619843
+3 2 1.00 0 0.0 -1.619843 -1.619843 -1.619843
+4 2 1.00 0 0.0 1.619843 1.619843 -1.619843
+5 2 1.00 0 0.0 1.619843 -1.619843 1.619843
+6 3 0.0 1 1.984000 -1.145229 1.145229 1.145229
+7 3 0.0 -1 1.984000 -1.145229 1.145229 1.145229
+8 3 0.0 1 1.984000 -1.145229 -1.145229 -1.145229
+9 3 0.0 -1 1.984000 -1.145229 -1.145229 -1.145229
+10 3 0.0 1 1.984000 1.145229 1.145229 -1.145229
+11 3 0.0 -1 1.984000 1.145229 1.145229 -1.145229
+12 3 0.0 1 1.984000 1.145229 -1.145229 1.145229
+13 3 0.0 -1 1.984000 1.145229 -1.145229 1.145229
+

examples/USER/eff/ECP/SiH4/data.SiH4.ang

@@ -0,0 +1,31 @@
+Created using cfg2lammps (c) AJB-2009
+
+13 atoms
+3 atom types
+
+-529.177249 529.177249 xlo xhi
+-529.177249 529.177249 ylo yhi
+-529.177249 529.177249 zlo zhi
+
+Masses
+
+1 9.012182
+2 1.007940
+3 1.000000
+
+Atoms
+
+1 1 4.00 3 0.895049 0.000000 0.000000 0.000000 
+2 2 1.00 0 0.000000 -0.857184 0.857184 0.857184 
+3 2 1.00 0 0.000000 -0.857184 -0.857184 -0.857184 
+4 2 1.00 0 0.000000 0.857184 0.857184 -0.857184 
+5 2 1.00 0 0.000000 0.857184 -0.857184 0.857184 
+6 3 0.0 1 1.049888 -0.606029 0.606029 0.606029 
+7 3 0.0 -1 1.049888 -0.606029 0.606029 0.606029 
+8 3 0.0 1 1.049888 -0.606029 -0.606029 -0.606029 
+9 3 0.0 -1 1.049888 -0.606029 -0.606029 -0.606029 
+10 3 0.0 1 1.049888 0.606029 0.606029 -0.606029 
+11 3 0.0 -1 1.049888 0.606029 0.606029 -0.606029 
+12 3 0.0 1 1.049888 0.606029 -0.606029 0.606029 
+13 3 0.0 -1 1.049888 0.606029 -0.606029 0.606029 
+

examples/USER/eff/ECP/SiH4/in.SiH4

@@ -0,0 +1,50 @@
+
+# Created 2011-01-07
+
+# General parameters
+
+variable	sname index SiH4
+log		${sname}.log
+
+units		electron
+newton		on
+boundary	f f f
+special_bonds 	coul 1 0 0
+
+atom_style      electron
+
+read_data       data.${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          1
+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 1 ${sname}.min.xyz
+dump            2 all custom 1 ${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
+

examples/USER/eff/ECP/SiH4/in.SiH4.ang

@@ -0,0 +1,49 @@
+
+# Created 2011-01-07
+
+# General parameters
+
+variable	sname index SiH4.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          1
+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 1 ${sname}.min.xyz
+dump            2 all custom 1 ${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
+