forked from lijiext/lammps
77 lines
2.1 KiB
Plaintext
77 lines
2.1 KiB
Plaintext
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# script for mgpt t=0 eos with unrelaxed vacancy in bcc lattice:
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# input for unrelaxed vacancy formation energy at constant atomic volume
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echo screen
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units electron
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atom_style atomic
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# Atomic volume for MGPT potential in a.u.
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variable atomic_vol equal 121.6
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# Derive effective lattice volume from atomic volume for 249-site cell
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variable lat_vol equal ${atomic_vol}*249/250
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# Derive lattice constant from lattice volume
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variable lattice_constant equal (${lat_vol}*2.0)^(1.0/3.0)
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# Create bcc lattice with 5x5x5 unit cells (250 atoms)
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lattice bcc ${lattice_constant}
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region box block 0 5 0 5 0 5
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create_box 1 box
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create_atoms 1 box
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# Remove central atom from bcc lattice to create vacancy
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region vacancy sphere 2.5 2.5 2.5 0.1 units lattice
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delete_atoms region vacancy
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# Define potential for use in simulation
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pair_style mgpt
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# Set parameters for potential:
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# parameter files atomic volume
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#pair_coeff * * parmin potin ${atomic_vol}
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pair_coeff * * Ta6.8x.mgpt.parmin Ta6.8x.mgpt.potin ${atomic_vol}
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# Create velocities at 0 K
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velocity all create 0.0 87287
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# Set neighbor list parameters
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neighbor 0.1 bin
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neigh_modify every 1 delay 0 check yes
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# Set up microcanonical integrator
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fix 1 all nve
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# Dump coordinates to file every 50 timesteps
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dump id all atom 50 dump.vac0-bcc
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# Output thermodynamical data every 10 timesteps
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thermo 10
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# Set output quantities and output format
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thermo_style custom step vol temp pe etotal press
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## Example: Output floating point number with 5 digits exponential notation.
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#thermo_modify format float %15.5e
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# Run 0 timesteps
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run 0
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# Convert energy to rydbergs and pressure to gpa
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variable natoms equal "count(all)"
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variable voltot equal "vol"
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variable atvol equal "v_voltot/v_natoms"
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variable etot equal "2.0*pe"
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variable etotry equal "v_etot/v_natoms"
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variable ptot equal "press"
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variable ptotgpa equal "v_ptot/1.0e+09"
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print "number of atoms = ${natoms}"
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print "atomic volume (a.u.) = ${atvol}"
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print "total energy (ry/atom) = ${etotry}"
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print "pressure (gpa) = ${ptotgpa}"
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print "${natoms} ${atvol} ${etot} ${ptotgpa}"
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print "${atvol} ${etotry} ${ptotgpa}"
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