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Commit JT 051719

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- removed qsymp pair style
- cleaned doc (pair/spin/diole and kspace_style)
- cleaned kspace .cpp/h files
This commit is contained in:
julient31
2019-05-17 15:04:14 -06:00
parent 41872e37e6
commit fbb78e7b78
16 changed files with 294 additions and 1073 deletions
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9
examples/SPIN/dipole_spin/in.spin.iron_ewald
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@ -21,12 +21,16 @@ 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
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
@ -55,6 +59,3 @@ 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 2000
# min_style spin
# min_modify alpha_damp 1.0 discrete_factor 10
# minimize 1.0e-16 1.0e-16 10000 10000

7
examples/SPIN/dipole_spin/in.spin.iron_pppm
View File

@ -21,12 +21,17 @@ 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
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