Commit JT 010318 (before APS) (e4c6c46b) · Commits · 郑智淋 / lammps

examples/SPIN/bfo/in.spin.bfo

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Changes for examples/SPIN/bfo/in.spin.bfo: 1 added line, 2 removed lines.
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		@@ -23,8 +23,7 @@ set group all spin/random 11 2.50

		pair_style hybrid/overlay pair/spin/exchange 6.0 pair/spin/me 4.5
		pair_coeff * * pair/spin/exchange exchange 6.0 -0.01575 0.0 1.965
		#pair_coeff * * pair/spin/me me 4.5 0.000109 1.0 1.0 1.0
		pair_coeff * * pair/spin/me me 4.5 0.00109 1.0 1.0 1.0
		pair_coeff * * pair/spin/me me 4.5 0.000109 1.0 1.0 1.0

		neighbor 0.1 bin
		neigh_modify every 10 check yes delay 20

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Changes for examples/SPIN/cobalt_fcc/in.spin.cobalt_fcc: 2 added lines, 4 removed lines.
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		@@ -22,11 +22,9 @@ mass 1 58.93
		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/spin/soc/neel 4.0
		pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0
		pair_coeff * * eam/alloy ../examples/SPIN/cobalt/Co_PurjaPun_2012.eam.alloy Co
		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_coeff * * pair/spin/soc/neel neel 4.0 0.003330282 0.864159 2.13731

		neighbor 0.1 bin
		neigh_modify every 10 check yes delay 20
		@@ -55,5 +53,5 @@ thermo 10

		#dump 1 all custom 50 dump_cobalt.lammpstrj type x y z spx spy spz

		run 10
		run 500

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Changes for examples/SPIN/cobalt_hcp/exchange_fit_hcp_co/exchange_fit.py: 32 added lines, 0 removed lines.
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		#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 4a((x/c)*2)(1-b(x/c)2)np.exp(-(x/c)**2)

		#Exchange coeff table (data to fit)
		rdata, Jdata = np.loadtxt('exchange_hcp_co.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")