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adding examples of the biquadratic pair_style and offset option

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julient31
2020-10-05 20:47:07 -06:00
parent 3147dd850c
commit 4baf60ffd1
3 changed files with 4 additions and 4 deletions
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2
examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp
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@ -26,7 +26,7 @@ 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 spin/neel 4.0
pair_style hybrid/overlay eam/alloy spin/exchange 4.0 pair_style hybrid/overlay eam/alloy spin/exchange 4.0
pair_coeff * * eam/alloy 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/exchange exchange 4.0 -0.3593 1.135028015e-05 1.0645 offset yes
#pair_coeff * * spin/neel neel 4.0 0.0048 0.234 1.168 2.6905 0.705 0.652 #pair_coeff * * spin/neel neel 4.0 0.0048 0.234 1.168 2.6905 0.705 0.652
neighbor 0.1 bin neighbor 0.1 bin

2
examples/SPIN/iron/in.spin.iron
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@ -25,7 +25,7 @@ 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
pair_coeff * * eam/alloy Fe_Mishin2006.eam.alloy Fe 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/exchange exchange 3.4 0.02726 0.2171 1.841 offset yes
neighbor 0.1 bin neighbor 0.1 bin
neigh_modify every 10 check yes delay 20 neigh_modify every 10 check yes delay 20

4
examples/SPIN/iron/in.spin.iron_cubic
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@ -21,9 +21,9 @@ mass 1 55.845
set group all spin 2.2 -1.0 0.0 0.0 set group all spin 2.2 -1.0 0.0 0.0
velocity all create 100 4928459 rot yes dist gaussian 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/biquadratic 3.5
pair_coeff * * eam/alloy Fe_Mishin2006.eam.alloy Fe 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/exchange/biquadratic biquadratic 3.4 0.02726 0.2171 1.841 0.0 0.0 2.0 offset yes
neighbor 0.1 bin neighbor 0.1 bin
neigh_modify every 10 check yes delay 20 neigh_modify every 10 check yes delay 20