How to set Spin up and down in Akai KKR

Posted on : February 09, 2021 (Tue) 17:51:58

by Changhoon Lee

Dear all
Currently I am studying on SrFe12O19 which have 5 different Fe sites. The magnetic ground states of this system is known as ferrimagnetic. In this case, how do we set spin up and down in the input file?

Best regards, C. Lee

Input file


c----------------------SrFe12O19-------------------------------
go data/1
c------------------------------------------------------------
c brvtyp a c/a b/a alpha beta gamma
hex 11.11823892,3.915561, , , , ,
c aux
c 5.883600 0.000000 0.000000
c -2.941800 5.095347 0.000000
c 0.000000 0.000000 23.037600
c 1.8897
c------------------------------------------------------------
c edelt ewidth reltyp sdftyp magtyp record
0.001 2.0 sra vwn mag init
c 0.001 2.0 srals mjw mag 2nd
c------------------------------------------------------------
c outtyp bzqlty maxitr pmix
update 1 200 0.002
c------------------------------------------------------------
c ntyp
4
c------------------------------------------------------------
c type ncmp rmt field mxl anclr conc
Sr 1 0 0.000 2 38 100
Fe2 1 0 0.000 2 26 100
Fe1 1 0 0.000 2 26 100
O 1 0 0.000 2 8 100
c------------------------------------------------------------
c natm
64
c------------------------------------------------------------
c atmicx atmtyp
0.666667a 0.333333b 0.250000c Sr
0.333333a 0.666667b 0.750000c Sr
0.000000a 0.000000b 0.000000c Fe2
0.000000a 0.000000b 0.500000c Fe2
0.000000a 0.000000b 0.250000c Fe1
0.000000a 0.000000b 0.750000c Fe1
0.333333a 0.666667b 0.027180c Fe1
0.666667a 0.333333b 0.527180c Fe1
0.666667a 0.333333b 0.972820c Fe1
0.333333a 0.666667b 0.472820c Fe1
0.333333a 0.666667b 0.190910c Fe1
0.666667a 0.333333b 0.690910c Fe1
0.666667a 0.333333b 0.809090c Fe1
0.333333a 0.666667b 0.309090c Fe1
0.168860a 0.337720b 0.890830c Fe1
0.662280a 0.831140b 0.890830c Fe1
0.168860a 0.831140b 0.890830c Fe1
0.831140a 0.662280b 0.390830c Fe1
0.337720a 0.168860b 0.390830c Fe1
0.831140a 0.168860b 0.390830c Fe1
0.337720a 0.168860b 0.109170c Fe1
0.831140a 0.662280b 0.109170c Fe1
0.831140a 0.168860b 0.109170c Fe1
0.662280a 0.831140b 0.609170c Fe1
0.168860a 0.337720b 0.609170c Fe1
0.168860a 0.831140b 0.609170c Fe1
0.000000a 0.000000b 0.651400c O
0.000000a 0.000000b 0.848600c O
0.000000a 0.000000b 0.348600c O
0.000000a 0.000000b 0.151400c O
0.666667a 0.333333b 0.055300c O
0.333333a 0.666667b 0.555300c O
0.333333a 0.666667b 0.944700c O
0.666667a 0.333333b 0.444700c O
0.636100a 0.818000b 0.250000c O
0.182000a 0.818100b 0.250000c O
0.818100a 0.636100b 0.750000c O
0.363900a 0.182000b 0.750000c O
0.818000a 0.181900b 0.750000c O
0.181900a 0.363900b 0.250000c O
0.156400a 0.312800b 0.052520c O
0.687200a 0.843600b 0.052520c O
0.156400a 0.843600b 0.052520c O
0.843600a 0.687200b 0.552520c O
0.312800a 0.156400b 0.552520c O
0.843600a 0.156400b 0.552520c O
0.312800a 0.156400b 0.947480c O
0.843600a 0.687200b 0.947480c O
0.843600a 0.156400b 0.947480c O
0.687200a 0.843600b 0.447480c O
0.156400a 0.312800b 0.447480c O
0.156400a 0.843600b 0.447480c O
0.503900a 0.007800b 0.150920c O
0.992200a 0.496100b 0.150920c O
0.503900a 0.496100b 0.150920c O
0.496100a 0.992200b 0.650920c O
0.007800a 0.503900b 0.650920c O
0.496100a 0.503900b 0.650920c O
0.007800a 0.503900b 0.849080c O
0.496100a 0.992200b 0.849080c O
0.496100a 0.503900b 0.849080c O
0.992200a 0.496100b 0.349080c O
0.503900a 0.007800b 0.349080c O
0.503900a 0.496100b 0.349080c O