Merge pull request #1469 from julient31/pppm_spin
Adding PPPM and Ewald solvers for electric dipoles and magnetic spins
This commit is contained in:
Axel Kohlmeyer
@ -25,16 +25,18 @@ velocity all create 100 4928459 rot yes dist gaussian
|
||||
|
||||
#pair_style hybrid/overlay eam/alloy spin/exchange 4.0 spin/neel 4.0
|
||||
pair_style hybrid/overlay eam/alloy spin/exchange 4.0
|
||||
pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co
|
||||
pair_coeff * * spin/exchange exchange 4.0 0.3593 1.135028015e-05 1.064568567
|
||||
pair_coeff * * eam/alloy ../examples/SPIN/cobalt_hcp/Co_PurjaPun_2012.eam.alloy Co
|
||||
#pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co
|
||||
pair_coeff * * spin/exchange exchange 4.0 -0.3593 1.135028015e-05 1.064568567
|
||||
#pair_coeff * * spin/neel neel 4.0 0.0048 0.234 1.168 2.6905 0.705 0.652
|
||||
|
||||
neighbor 0.1 bin
|
||||
neigh_modify every 10 check yes delay 20
|
||||
|
||||
#fix 1 all precession/spin zeeman 1.0 0.0 0.0 1.0
|
||||
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 1 all precession/spin anisotropy 0.01 0.0 0.0 1.0
|
||||
#fix 2 all langevin/spin 0.0 0.0 21
|
||||
fix 2 all langevin/spin 0.0 0.1 21
|
||||
fix 3 all nve/spin lattice yes
|
||||
|
||||
timestep 0.0001
|
||||
|
||||
1
examples/SPIN/dipole_spin/Fe_Mishin2006.eam.alloy
Symbolic link
1
examples/SPIN/dipole_spin/Fe_Mishin2006.eam.alloy
Symbolic link
@ -0,0 +1 @@
|
||||
../iron/Fe_Mishin2006.eam.alloy
|
||||
@ -0,0 +1,5 @@
|
||||
2.4824 0.01948336
|
||||
2.8665 0.01109
|
||||
4.0538 -0.0002176
|
||||
4.753 -0.001714
|
||||
4.965 -0.001986
|
||||
@ -0,0 +1,32 @@
|
||||
#Program fitting the exchange interaction
|
||||
#Model curve: Bethe-Slater function
|
||||
import numpy as np, pylab, tkinter
|
||||
import matplotlib.pyplot as plt
|
||||
from scipy.optimize import curve_fit
|
||||
from decimal import *
|
||||
|
||||
print("Loop begin")
|
||||
|
||||
#Definition of the Bethe-Slater function
|
||||
def func(x,a,b,c):
|
||||
return 4*a*((x/c)**2)*(1-b*(x/c)**2)*np.exp(-(x/c)**2)
|
||||
|
||||
#Exchange coeff table (data to fit)
|
||||
rdata, Jdata = np.loadtxt('exchange_bcc_iron.dat', usecols=(0,1), unpack=True)
|
||||
plt.plot(rdata, Jdata, 'b-', label='data')
|
||||
|
||||
#Perform the fit
|
||||
popt, pcov = curve_fit(func, rdata, Jdata, bounds=(0, [500.,5.,5.]))
|
||||
plt.plot(rdata, func(rdata, *popt), 'r--', label='fit')
|
||||
|
||||
#Print the fitted params
|
||||
print("Parameters: a={:.10} (in meV), b={:.10} (adim), c={:.10} (in Ang)".format(*popt))
|
||||
|
||||
#Ploting the result
|
||||
plt.xlabel('r_ij')
|
||||
pylab.xlim([0,6.5])
|
||||
plt.ylabel('J_ij')
|
||||
plt.legend()
|
||||
plt.show()
|
||||
|
||||
print("Loop end")
|
||||
19
examples/SPIN/dipole_spin/fe_dd.dat
Normal file
19
examples/SPIN/dipole_spin/fe_dd.dat
Normal file
@ -0,0 +1,19 @@
|
||||
6 8
|
||||
Optimal parameter set
|
||||
1 4.100199340884814 F
|
||||
2 1.565647547483517 F
|
||||
1 0.9332056681088162 T 3.000000000000000
|
||||
2 -1.162558782567700 T 2.866666666666670
|
||||
3 -0.3502026949249225 T 2.733333333333330
|
||||
4 0.4287820835430028 T 2.600000000000000
|
||||
5 4.907925057809273 T 2.400000000000000
|
||||
6 -5.307049068415304 T 2.300000000000000
|
||||
1 -0.1960674387419232 F 4.100000000000000
|
||||
2 0.3687525935422963 F 3.800000000000000
|
||||
3 -1.505333614924853 F 3.500000000000000
|
||||
4 4.948907078156191 T 3.200000000000000
|
||||
5 -4.894613262753399 T 2.900000000000000
|
||||
6 3.468897724782442 T 2.600000000000000
|
||||
7 -1.792218099820337 T 2.400000000000000
|
||||
8 80.22069592246987 T 2.300000000000000
|
||||
|
||||
59
examples/SPIN/dipole_spin/in.spin.iron_dipole_cut
Normal file
59
examples/SPIN/dipole_spin/in.spin.iron_dipole_cut
Normal file
@ -0,0 +1,59 @@
|
||||
# bcc iron in a 3d periodic box
|
||||
|
||||
clear
|
||||
units metal
|
||||
atom_style spin
|
||||
|
||||
dimension 3
|
||||
boundary p p p
|
||||
|
||||
# necessary for the serial algorithm (sametag)
|
||||
atom_modify map array
|
||||
|
||||
lattice bcc 2.8665
|
||||
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 bcc iron
|
||||
|
||||
mass 1 55.845
|
||||
set group all spin 2.2 -1.0 0.0 0.0
|
||||
velocity all create 100 4928459 rot yes dist gaussian
|
||||
|
||||
pair_style hybrid/overlay eam/alloy spin/exchange 3.5 spin/dipole/cut 8.0
|
||||
pair_coeff * * eam/alloy Fe_Mishin2006.eam.alloy Fe
|
||||
pair_coeff * * spin/exchange exchange 3.4 0.02726 0.2171 1.841
|
||||
pair_coeff * * spin/dipole/cut 8.0
|
||||
|
||||
neighbor 0.1 bin
|
||||
neigh_modify every 10 check yes delay 20
|
||||
|
||||
fix 1 all precession/spin cubic 0.001 0.0005 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0
|
||||
fix_modify 1 energy yes
|
||||
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 spin
|
||||
compute out_pe all pe
|
||||
compute out_ke all ke
|
||||
compute out_temp all temp
|
||||
|
||||
variable magx equal c_out_mag[1]
|
||||
variable magy equal c_out_mag[2]
|
||||
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_magx v_magy v_magz v_magnorm v_tmag v_emag pe etotal
|
||||
thermo 50
|
||||
|
||||
compute outsp all property/atom spx spy spz sp fmx fmy fmz
|
||||
dump 1 all custom 100 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
|
||||
|
||||
run 2000
|
||||
61
examples/SPIN/dipole_spin/in.spin.iron_dipole_ewald
Normal file
61
examples/SPIN/dipole_spin/in.spin.iron_dipole_ewald
Normal file
@ -0,0 +1,61 @@
|
||||
# bcc iron in a 3d periodic box
|
||||
|
||||
clear
|
||||
units metal
|
||||
atom_style spin
|
||||
|
||||
dimension 3
|
||||
boundary p p p
|
||||
|
||||
# necessary for the serial algorithm (sametag)
|
||||
atom_modify map array
|
||||
|
||||
lattice bcc 2.8665
|
||||
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 bcc iron
|
||||
|
||||
mass 1 55.845
|
||||
set group all spin 2.2 -1.0 0.0 0.0
|
||||
velocity all create 100 4928459 rot yes dist gaussian
|
||||
|
||||
pair_style hybrid/overlay eam/alloy spin/exchange 3.5 spin/dipole/long 8.0
|
||||
pair_coeff * * eam/alloy Fe_Mishin2006.eam.alloy Fe
|
||||
pair_coeff * * spin/exchange exchange 3.4 0.02726 0.2171 1.841
|
||||
pair_coeff * * spin/dipole/long 8.0
|
||||
|
||||
neighbor 0.1 bin
|
||||
neigh_modify every 10 check yes delay 20
|
||||
|
||||
kspace_style ewald/dipole/spin 1.0e-4
|
||||
|
||||
fix 1 all precession/spin cubic 0.001 0.0005 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0
|
||||
fix_modify 1 energy yes
|
||||
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 spin
|
||||
compute out_pe all pe
|
||||
compute out_ke all ke
|
||||
compute out_temp all temp
|
||||
|
||||
variable magx equal c_out_mag[1]
|
||||
variable magy equal c_out_mag[2]
|
||||
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_magx v_magy v_magz v_magnorm v_tmag v_emag pe etotal
|
||||
thermo 50
|
||||
|
||||
compute outsp all property/atom spx spy spz sp fmx fmy fmz
|
||||
dump 1 all custom 100 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
|
||||
|
||||
run 2000
|
||||
62
examples/SPIN/dipole_spin/in.spin.iron_dipole_pppm
Normal file
62
examples/SPIN/dipole_spin/in.spin.iron_dipole_pppm
Normal file
@ -0,0 +1,62 @@
|
||||
# bcc iron in a 3d periodic box
|
||||
|
||||
clear
|
||||
units metal
|
||||
atom_style spin
|
||||
|
||||
dimension 3
|
||||
boundary p p p
|
||||
|
||||
# necessary for the serial algorithm (sametag)
|
||||
atom_modify map array
|
||||
|
||||
lattice bcc 2.8665
|
||||
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 bcc iron
|
||||
|
||||
mass 1 55.845
|
||||
set group all spin 2.2 -1.0 0.0 0.0
|
||||
velocity all create 100 4928459 rot yes dist gaussian
|
||||
|
||||
pair_style hybrid/overlay eam/alloy spin/exchange 3.5 spin/dipole/long 8.0
|
||||
pair_coeff * * eam/alloy Fe_Mishin2006.eam.alloy Fe
|
||||
pair_coeff * * spin/exchange exchange 3.4 0.02726 0.2171 1.841
|
||||
pair_coeff * * spin/dipole/long 8.0
|
||||
|
||||
neighbor 0.1 bin
|
||||
neigh_modify every 10 check yes delay 20
|
||||
|
||||
kspace_style pppm/dipole/spin 1.0e-4
|
||||
kspace_modify compute yes
|
||||
|
||||
fix 1 all precession/spin cubic 0.001 0.0005 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0
|
||||
fix_modify 1 energy yes
|
||||
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 spin
|
||||
compute out_pe all pe
|
||||
compute out_ke all ke
|
||||
compute out_temp all temp
|
||||
|
||||
variable magx equal c_out_mag[1]
|
||||
variable magy equal c_out_mag[2]
|
||||
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_magx v_magy v_magz v_magnorm v_tmag v_emag pe etotal
|
||||
thermo 50
|
||||
|
||||
compute outsp all property/atom spx spy spz sp fmx fmy fmz
|
||||
dump 1 all custom 100 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
|
||||
|
||||
run 2000
|
||||
@ -19,7 +19,8 @@ create_atoms 1 box
|
||||
|
||||
mass 1 55.845
|
||||
|
||||
set group all spin/random 31 2.2
|
||||
#set group all spin/random 31 2.2
|
||||
set group all spin 2.2 0.0 0.0 1.0
|
||||
velocity all create 100 4928459 rot yes dist gaussian
|
||||
|
||||
pair_style hybrid/overlay eam/alloy spin/exchange 3.5
|
||||
|
||||
Reference in New Issue
Block a user