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

adding modifications for more than one fix langevin/spin in fix nve/spin

Browse Source
This commit is contained in:
julient31
2021-04-12 16:18:22 -06:00
parent bb52cf9377
commit 455bb933c8
8 changed files with 83 additions and 27 deletions
Download Patch File Download Diff File Expand all files Collapse all files

2
examples/SPIN/test_problems/validation_damped_exchange/llg_exchange.py
View File

@ -6,7 +6,7 @@ import matplotlib.pyplot as plt
import mpmath as mp
hbar=0.658212 # Planck's constant (eV.fs/rad)
# J0=0.05 # per-neighbor exchange interaction (eV)
J0=0.05 # per-neighbor exchange interaction (eV)
# exchange interaction parameters
J1 = 11.254 # in eV

4
examples/SPIN/test_problems/validation_nvt/in.spin.nvt_lattice
View File

@ -30,8 +30,8 @@ neighbor 0.1 bin
neigh_modify every 10 check yes delay 20
fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0
fix 2 all langevin 200.0 200.0 1.0 48279
fix 3 all langevin/spin 0.0 0.00001 321
fix 2 all langevin 200.0 200.0 0.1 48279
fix 3 all langevin/spin 0.0 0.0 321
fix 4 all nve/spin lattice moving
timestep 0.001

9
examples/SPIN/test_problems/validation_nvt/in.spin.nvt_spin
View File

@ -21,16 +21,19 @@ mass 1 55.845
set group all spin 2.2 0.0 0.0 1.0
velocity all create 0 4928459 rot yes dist gaussian
pair_style hybrid/overlay eam/alloy spin/exchange 3.5
# pair_style hybrid/overlay eam/alloy spin/exchange 3.5
pair_style hybrid/overlay eam/alloy spin/exchange 4.0 spin/neel 4.0
pair_coeff * * eam/alloy Fe_Mishin2006.eam.alloy Fe
pair_coeff * * spin/exchange exchange 3.4 0.1 0.2171 1.841
pair_coeff * * spin/neel neel 4.0 0.02 0.0 1.841 0.0 0.0 1.0
neighbor 0.1 bin
neigh_modify every 10 check yes delay 20
fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0
fix 2 all langevin/spin 200.0 0.01 321
fix 3 all nve/spin lattice moving
fix 2 all langevin 0.0 0.0 0.0 48279
fix 3 all langevin/spin 200.0 0.01 321
fix 4 all nve/spin lattice moving
timestep 0.001
# compute and output options