af45d55b3f
- For Paramag. simulations, the option "atom_modify" has to be set ex: atom_modify sort 1000 4.0 (Freq,Dist). - Actual time is now printed (c_mag[0] in compute_spin) - Value of Gilbert's damping corrected - Now even results for SD/Lammps comp. in purely paramg. or aniso. situations - Pack and unpack reverse needed corrections (f only was set, not fm) - Spin temperature is now computed (data c_mag[7] in spin_compute) To do: - Fcc with p p p bc is still not working - If Zeeman/Aniso force not defined, error => to be removed - Add DMI and ME (see if new file or add in the exchange file)
97 lines
2.8 KiB
Plaintext
97 lines
2.8 KiB
Plaintext
###################
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#######Init########
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###################
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clear
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#setting units. default: lj(unitless). Others: metal(Ang, picosecs, eV, ...), real(Ang, femtosecs, Kcal/mol, ...), ...
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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 p
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#boundary f f f
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#setting atom_style, defines what can of atoms to use in simulation (atomic, molecule, angle, dipole, ...)
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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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###########################
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#######Create atoms########
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###########################
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#Lattice constant of fcc Cobalt
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lattice fcc 3.54
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#lattice sc 3.54
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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 3.0 0.0 3.0 0.0 3.0
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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 1.72
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set group all spin 1.72 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 4.0
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pair_coeff * * 0.0446928 0.003496 1.4885
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#pair_coeff * * 0.0 0.003496 1.4885
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#Fix Langevin spins (merging damping and temperature)
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#Defines a cutof distance for the neighbors.
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#neighbor 0.5 bin
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#Magnetic field fix
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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 zeeman 0.0 0.0 0.0 1.0
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#fix 1 all force/spin anisotropy 0.001 0.0 0.0 1.0
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#Fix Langevin spins (merging damping and temperature)
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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
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#compute total magnetization and magnetic energy
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compute mag all compute/spin
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fix outmag all ave/time 1 1 50 c_mag[1] c_mag[2] c_mag[3] c_mag[4] c_mag[5] c_mag[6] c_mag[7] file mag.dat
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#Defining a computation that will be performed on a group of atoms.
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#Entries: ID(user assigned), group-ID(group of atoms to peform the sim on), style(temp, pe, ...), args
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#Setting the timestep for the simulation
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timestep 0.000005
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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 50 dump_spin.lammpstrj type x y z spx spy spz
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#Running the simulations for N timesteps
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run 200000
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#run 2
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