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- commit changes examples
This commit is contained in:
julient31
2019-11-04 08:05:07 -07:00
parent 4743c0004f
commit d64bc2a1b7
2 changed files with 6 additions and 5 deletions
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6
examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp
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@ -25,8 +25,8 @@ 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 ../examples/SPIN/cobalt_hcp/Co_PurjaPun_2012.eam.alloy Co # pair_coeff * * eam/alloy ../examples/SPIN/cobalt_hcp/Co_PurjaPun_2012.eam.alloy Co
#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 1.064568567
#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
@ -52,7 +52,7 @@ variable magnorm equal c_out_mag[4]
variable emag equal c_out_mag[5] variable emag equal c_out_mag[5]
variable tmag equal c_out_mag[6] variable tmag equal c_out_mag[6]
thermo_style custom step time v_magnorm v_emag temp etotal thermo_style custom step time v_magnorm v_emag temp press etotal
thermo 10 thermo 10
compute outsp all property/atom spx spy spz sp fmx fmy fmz compute outsp all property/atom spx spy spz sp fmx fmy fmz

5
examples/SPIN/iron/in.spin.iron
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@ -48,10 +48,11 @@ variable magnorm equal c_out_mag[4]
variable emag equal c_out_mag[5] variable emag equal c_out_mag[5]
variable tmag equal c_out_mag[6] variable tmag equal c_out_mag[6]
thermo_style custom step time v_magnorm v_tmag temp v_emag ke pe etotal thermo_style custom step time v_magnorm v_tmag temp v_emag ke pe press etotal
thermo 50 thermo 50
compute outsp all property/atom spx spy spz sp fmx fmy fmz 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] # dump 100 all custom 1 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
dump 1 all custom 100 dump_iron.lammpstrj type x y z fx fy fz
run 50000 run 50000