ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

Commit modifs before release 1 (03/26/18)

Browse Source
This commit is contained in:
julient31
2018-03-26 13:30:36 -06:00
parent 08bc115380
commit a315599bac
36 changed files with 6660 additions and 598 deletions
Download Patch File Download Diff File Expand all files Collapse all files

63
examples/SPIN/cobalt_fcc/in.spin.cobalt_fcc
View File

@ -1,58 +1,57 @@
# fcc cobalt in a 3d periodic box
clear
units metal
atom_style spin
units metal
atom_style spin
dimension 3
boundary p p p
dimension 3
boundary p p p
# necessary for the serial algorithm (sametag)
atom_modify map array
atom_modify map array
lattice fcc 3.54
region box block 0.0 5.0 0.0 5.0 0.0 5.0
create_box 1 box
create_atoms 1 box
lattice fcc 3.54
region box block 0.0 5.0 0.0 5.0 0.0 5.0
create_box 1 box
create_atoms 1 box
# setting mass, mag. moments, and interactions for cobalt
# setting mass, mag. moments, and interactions for fcc cobalt
mass 1 58.93
set group all spin/random 31 1.72
velocity all create 100 4928459 rot yes dist gaussian
set group all spin/random 31 1.72
velocity all create 100 4928459 rot yes dist gaussian
pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0
pair_coeff * * eam/alloy ../examples/SPIN/cobalt_fcc/Co_PurjaPun_2012.eam.alloy Co
pair_coeff * * pair/spin/exchange exchange 4.0 0.0446928 0.003496 1.4885
pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0
pair_coeff * * eam/alloy ../examples/SPIN/cobalt_fcc/Co_PurjaPun_2012.eam.alloy Co
pair_coeff * * pair/spin/exchange exchange 4.0 0.0446928 0.003496 1.4885
neighbor 0.1 bin
neigh_modify every 10 check yes delay 20
neighbor 0.1 bin
neigh_modify every 10 check yes delay 20
fix 1 all force/spin zeeman 0.0 0.0 0.0 1.0
fix 2 all langevin/spin 0.0 0.0 21
fix 3 all integration/spin lattice yes
fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0
fix 2 all langevin/spin 0.0 0.0 21
fix 3 all nve/spin lattice yes
timestep 0.0001
# compute and output options
compute out_mag all compute/spin
compute out_pe all pe
compute out_ke all ke
compute out_temp all temp
compute out_mag all compute/spin
compute out_pe all pe
compute out_ke all ke
compute out_temp all temp
variable magz equal c_out_mag[3]
variable magnorm equal c_out_mag[4]
variable emag equal c_out_mag[5]
variable tmag equal c_out_mag[6]
variable mag_force equal f_1
variable magz equal c_out_mag[3]
variable magnorm equal c_out_mag[4]
variable emag equal c_out_mag[5]
variable tmag equal c_out_mag[6]
thermo_style custom step time v_magnorm v_emag temp etotal
thermo 10
dump 1 all custom 50 dump_cobalt.lammpstrj type x y z spx spy spz
compute outsp all property/atom spx spy spz sp fmx fmy fmz
dump 100 all custom 1 dump_cobalt_fcc.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
run 10000
run 1000