forked from lijiext/lammps
Delete in.BFO
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julient31
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###################
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#######Init########
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###################
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clear
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#setting units to metal (Ang, picosecs, eV, ...):
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units metal
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#setting dimension of the system (N=2 or 3):
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dimension 3
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#setting boundary conditions. (p for periodic, f for fixed, ...)
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boundary p p f
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#setting atom_style to spin:
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atom_style spin
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#Define sort for paramagnetic simulations (if no pair interaction)
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#atom_modify sort 1000 4.0
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#why?
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atom_modify map array
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#newton off for pair spin in SEQNEI
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#newton off off
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###########################
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#######Create atoms########
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###########################
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#Lattice constant of sc Iron atoms of BFO
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lattice sc 3.96
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#Defining a geometric region of space. Sets ID(user's choice), style(block, sphere, ...), then, args depends on the style chosen
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#(for block, one has x0, xf, y0, yf, z0, zf, in distance units)
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region box block 0.0 17.0 0.0 17.0 0.0 5.0
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#Creating a simulation box based on the specified region. Entries: number of atom types and box ref.
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create_box 1 box
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#Creating atoms (or molecules) on a lattice, or a single atom (or molecule), ...
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#Entries: atom type,
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create_atoms 1 box
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#Replicating NxNxN the entire set of atoms
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#replicate 1 1 1
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#######################
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#######Settings########
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#######################
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#Setting one or more properties of one or more atoms.
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#Setting mass
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mass 1 1.0
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#set group all mass 1.0
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#Setting spins orientation and moment
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set group all spin/random 11 2.50
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#set group all spin 2.50 1.0 0.0 0.0
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#Magnetic exchange interaction coefficient for bulk fcc Cobalt
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pair_style pair/spin 5.7
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#type i and j | interaction type | cutoff | J1 (eV) | J2 (adim) | J3 (Ang) (for Exchange)
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pair_coeff * * exchange 5.7 -0.01575 0.0 1.965
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#type i and j | interaction type | cutoff | Int (eV) | [dx,dy,dz] (for DMI and ME)
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#pair_coeff * * dmi 2.6 0.001 0.0 0.0 1.0
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#pair_coeff * * me 4.0 0.000109 1.0 1.0 1.0
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#Mex10
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pair_coeff * * me 4.0 0.00109 1.0 1.0 1.0
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#Define a skin distance, update neigh list every
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#neighbor 1.0 bin
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#neigh_modify every 10 check yes delay 20
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neighbor 0.0 bin
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neigh_modify every 1 check no delay 0
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#Magnetic field fix
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#Type | Intensity (T or eV) | Direction
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#fix 1 all force/spin zeeman 1.0 0.0 0.0 1.0
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fix 1 all force/spin anisotropy 0.0000035 0.0 0.0 1.0
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#Fix Langevin spins (merging damping and temperature)
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#Temp | Alpha_trans | Alpha_long | Seed
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#fix 2 all langevin/spin 0.0 0.1 0.0 21
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fix 2 all langevin/spin 0.0 0.1 0.0 21
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#fix 2 all langevin/spin 0.0 0.0 0.0 21
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#Magnetic integration fix
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fix 3 all nve/spin mpi
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#compute real time, total magnetization, magnetic energy, and spin temperature
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#Iteration | Time | Mx | My | Mz | |M| | Em | Tm
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compute mag all compute/spin
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fix outmag all ave/time 1 1 500 c_mag[1] c_mag[2] c_mag[3] c_mag[4] c_mag[5] c_mag[6] c_mag[7] file mag_BFO.dat format %20.16g
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#Setting the timestep for the simulation (in ps)
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timestep 0.0001
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##################
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#######run########
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##################
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#Dump the positions and spin directions of magnetic particles (vmd format)
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dump 1 all custom 5000 dump_spin_BFO.lammpstrj type x y z spx spy spz
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#Running the simulations for N timesteps
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run 30000
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#run 1
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