git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14174 f3b2605a-c512-4ea7-a41b-209d697bcdaa

examples/USER/mgpt/in.bcc0

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+# script for mgpt t=0 eos in bulk bcc structure
+
+echo screen
+
+units		electron
+atom_style	atomic
+
+# Atomic volume for MGPT potential in a.u.
+variable        atomic_vol equal 121.6
+
+# Derive lattice constant from volume
+variable        lattice_constant equal (${atomic_vol}*2.0)^(1.0/3.0)
+
+# Create bcc lattice with 5x5x5 unit cells (250 atoms)
+lattice		bcc ${lattice_constant}
+region		box block 0 5 0 5 0 5
+create_box	1 box
+create_atoms	1 box
+
+# Define potential for use in simulation
+pair_style      mgpt
+
+# Set parameters for potential:
+#                  parameter files  atomic volume
+#pair_coeff      * * parmin potin    ${atomic_vol}
+pair_coeff      * * Ta6.8x.mgpt.parmin Ta6.8x.mgpt.potin  ${atomic_vol}
+
+# Create velocities at 0 K
+velocity	all create 0.0 87287
+
+# Set neighbor list parameters
+neighbor	0.1 bin
+neigh_modify	every 1 delay 0 check yes
+
+# Set up microcanonical integrator
+fix		1 all nve
+
+# Dump coordinates to file every 50 timesteps
+dump		id all atom 50 dump.bcc0
+
+# Output thermodynamical data every 10 timesteps
+thermo		10
+
+# Set output quantities and output format
+thermo_style custom step vol temp pe etotal press
+
+## Example: Output floating point number with 5 digits exponential notation.
+#thermo_modify format float %15.5e
+
+# Run 0 timesteps
+run		0
+ 
+# Convert energy to rydbergs and pressure to gpa
+
+variable natoms equal "count(all)"
+variable voltot equal "vol"
+variable atvol equal "v_voltot/v_natoms"
+variable etot equal "2.0*pe"
+variable etotry equal "v_etot/v_natoms"
+variable ptot equal "press"
+variable ptotgpa equal "v_ptot/1.0e+09"
+
+print "number of atoms = ${natoms}"
+print "atomic volume (a.u.) = ${atvol}"
+print "total energy (ry/atom) = ${etotry}"
+print "pressure (gpa) = ${ptotgpa}"
+print "${natoms}   ${atvol}   ${etot}   ${ptotgpa}"
+print "${atvol}   ${etotry}   ${ptotgpa}"