From 4baf60ffd1393e063b9332c3c0cfca94d986da7a Mon Sep 17 00:00:00 2001 From: julient31 Date: Mon, 5 Oct 2020 20:47:07 -0600 Subject: [PATCH] adding examples of the biquadratic pair_style and offset option --- examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp | 2 +- examples/SPIN/iron/in.spin.iron | 2 +- examples/SPIN/iron/in.spin.iron_cubic | 4 ++-- 3 files changed, 4 insertions(+), 4 deletions(-) diff --git a/examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp b/examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp index 2bfa8393f3..6429cec349 100644 --- a/examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp +++ b/examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp @@ -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 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 neighbor 0.1 bin diff --git a/examples/SPIN/iron/in.spin.iron b/examples/SPIN/iron/in.spin.iron index 58c0537af7..f678d39f56 100644 --- a/examples/SPIN/iron/in.spin.iron +++ b/examples/SPIN/iron/in.spin.iron @@ -25,7 +25,7 @@ velocity all create 100 4928459 rot yes dist gaussian pair_style hybrid/overlay eam/alloy spin/exchange 3.5 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 neigh_modify every 10 check yes delay 20 diff --git a/examples/SPIN/iron/in.spin.iron_cubic b/examples/SPIN/iron/in.spin.iron_cubic index 30a3e0e97c..35011e796f 100644 --- a/examples/SPIN/iron/in.spin.iron_cubic +++ b/examples/SPIN/iron/in.spin.iron_cubic @@ -21,9 +21,9 @@ 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/biquadratic 3.5 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 neigh_modify every 10 check yes delay 20