From 2bfd30f7d7736679edb097120369549949053f2a Mon Sep 17 00:00:00 2001 From: julient31 Date: Mon, 4 Dec 2017 09:04:00 -0700 Subject: [PATCH] Delete in.BFO --- examples/SPIN/in.BFO | 109 ------------------------------------------- 1 file changed, 109 deletions(-) delete mode 100644 examples/SPIN/in.BFO diff --git a/examples/SPIN/in.BFO b/examples/SPIN/in.BFO deleted file mode 100644 index aee3454765..0000000000 --- a/examples/SPIN/in.BFO +++ /dev/null @@ -1,109 +0,0 @@ -################### -#######Init######## -################### - -clear -#setting units to metal (Ang, picosecs, eV, ...): -units metal - -#setting dimension of the system (N=2 or 3): -dimension 3 - -#setting boundary conditions. (p for periodic, f for fixed, ...) -boundary p p f - -#setting atom_style to spin: -atom_style spin - -#Define sort for paramagnetic simulations (if no pair interaction) -#atom_modify sort 1000 4.0 - -#why? -atom_modify map array - -#newton off for pair spin in SEQNEI -#newton off off - -########################### -#######Create atoms######## -########################### - -#Lattice constant of sc Iron atoms of BFO -lattice sc 3.96 - -#Defining a geometric region of space. Sets ID(user's choice), style(block, sphere, ...), then, args depends on the style chosen -#(for block, one has x0, xf, y0, yf, z0, zf, in distance units) -region box block 0.0 17.0 0.0 17.0 0.0 5.0 - -#Creating a simulation box based on the specified region. Entries: number of atom types and box ref. -create_box 1 box - -#Creating atoms (or molecules) on a lattice, or a single atom (or molecule), ... -#Entries: atom type, -create_atoms 1 box - -#Replicating NxNxN the entire set of atoms -#replicate 1 1 1 - - -####################### -#######Settings######## -####################### - -#Setting one or more properties of one or more atoms. -#Setting mass -mass 1 1.0 -#set group all mass 1.0 -#Setting spins orientation and moment -set group all spin/random 11 2.50 -#set group all spin 2.50 1.0 0.0 0.0 - -#Magnetic exchange interaction coefficient for bulk fcc Cobalt -pair_style pair/spin 5.7 -#type i and j | interaction type | cutoff | J1 (eV) | J2 (adim) | J3 (Ang) (for Exchange) -pair_coeff * * exchange 5.7 -0.01575 0.0 1.965 -#type i and j | interaction type | cutoff | Int (eV) | [dx,dy,dz] (for DMI and ME) -#pair_coeff * * dmi 2.6 0.001 0.0 0.0 1.0 -#pair_coeff * * me 4.0 0.000109 1.0 1.0 1.0 -#Mex10 -pair_coeff * * me 4.0 0.00109 1.0 1.0 1.0 - -#Define a skin distance, update neigh list every -#neighbor 1.0 bin -#neigh_modify every 10 check yes delay 20 -neighbor 0.0 bin -neigh_modify every 1 check no delay 0 - -#Magnetic field fix -#Type | Intensity (T or eV) | Direction -#fix 1 all force/spin zeeman 1.0 0.0 0.0 1.0 -fix 1 all force/spin anisotropy 0.0000035 0.0 0.0 1.0 - -#Fix Langevin spins (merging damping and temperature) -#Temp | Alpha_trans | Alpha_long | Seed -#fix 2 all langevin/spin 0.0 0.1 0.0 21 -fix 2 all langevin/spin 0.0 0.1 0.0 21 -#fix 2 all langevin/spin 0.0 0.0 0.0 21 - -#Magnetic integration fix -fix 3 all nve/spin mpi - -#compute real time, total magnetization, magnetic energy, and spin temperature -#Iteration | Time | Mx | My | Mz | |M| | Em | Tm -compute mag all compute/spin -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 - -#Setting the timestep for the simulation (in ps) -timestep 0.0001 - -################## -#######run######## -################## - -#Dump the positions and spin directions of magnetic particles (vmd format) -dump 1 all custom 5000 dump_spin_BFO.lammpstrj type x y z spx spy spz - -#Running the simulations for N timesteps -run 30000 -#run 1 -