Commit modifs before release 1 (03/26/18) (a315599b) · Commits · 郑智淋 / lammps

examples/SPIN/bfo/in.spin.bfo

+4 −4

Changes for examples/SPIN/bfo/in.spin.bfo: 4 added lines, 4 removed lines.
Original line number	Diff line number	Diff line
		@@ -28,9 +28,9 @@ 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

		fix 1 all force/spin anisotropy 0.0000033 0.0 0.0 1.0
		fix 1 all precession/spin anisotropy 0.0000033 0.0 0.0 1.0
		fix 2 all langevin/spin 0.0 0.1 21
		fix 3 all integration/spin lattice no
		fix 3 all nve/spin lattice yes

		timestep 0.0002

		@@ -43,12 +43,12 @@ 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

		thermo_style custom step time v_magnorm v_emag temp etotal
		thermo 50

		dump 1 all custom 50 dump_spin_BFO.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_bfo.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]

		run 5000

+6 −7

Changes for examples/SPIN/cobalt_fcc/in.spin.cobalt_fcc: 6 added lines, 7 removed lines.
Original line number	Diff line number	Diff line
		@@ -15,7 +15,7 @@ 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

		@@ -29,11 +29,10 @@ 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

		fix 1 all force/spin zeeman 0.0 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 3 all integration/spin lattice yes

		fix 3 all nve/spin lattice yes
		timestep 0.0001

		# compute and output options
		@@ -47,12 +46,12 @@ 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

		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

+7 −10

Changes for examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp: 7 added lines, 10 removed lines.
Original line number	Diff line number	Diff line
		# fcc cobalt in a 3d periodic box
		# hcp cobalt in a 3d periodic box

		clear
		units metal
		@@ -10,13 +10,12 @@ boundary p p p
		# necessary for the serial algorithm (sametag)
		atom_modify map array

		#lattice hcp 2.5071 2.5071 4.0695
		lattice hcp 2.5071
		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 hcp cobalt

		mass 1 58.93

		@@ -32,11 +31,10 @@ pair_coeff * * pair/spin/exchange exchange 4.0 0.3593 1.135028015e-05 1.06456856
		neighbor 0.1 bin
		neigh_modify every 10 check yes delay 20

		fix 1 all force/spin zeeman 0.01 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 3 all integration/spin lattice yes

		fix 3 all nve/spin lattice yes
		timestep 0.0001


		@@ -49,12 +47,11 @@ 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

		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

		run 1000
		compute outsp all property/atom spx spy spz sp fmx fmy fmz
		dump 100 all custom 1 dump_cobalt_hcp.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]

		run 20000

+5 −8

Changes for examples/SPIN/iron/in.spin.iron: 5 added lines, 8 removed lines.
Original line number	Diff line number	Diff line
		@@ -22,22 +22,20 @@ mass 1 55.845
		set group all spin/random 31 2.2
		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 3.5
		pair_coeff * * eam/alloy ../examples/SPIN/iron/Fe_Mishin2006.eam.alloy Fe
		pair_coeff * * pair/spin/exchange exchange 3.4 0.02726 0.2171 1.841
		#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

		fix 1 all force/spin zeeman 0.0 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 3 all integration/spin lattice yes

		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
		@@ -48,12 +46,11 @@ 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

		thermo_style custom step time v_magnorm v_tmag temp v_emag ke pe etotal
		thermo 50

		dump 1 all custom 50 dump_iron.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_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]

		run 100000

+5 −5