Dear Users,
Can you please tell me how to calculate task '0' for doped sample?
What to add in elk .in file if we want to see the effect of magnetic field because bfieldc is not working for copper.
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the simplest apporach to describe doping is either:
1) to use a large supercell and replace one atom with a dopant of your choice
2) second option is to manipulate the electron count to ''simulate'' electron or hole doping using
chgexs (see manuael)
Regarding your comment on Cu I guess if it doesent become metallic in the end a spin polarized state is not a stable minimum, You can post your input here and I could have a look.
best
Michael
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Anonymous
-
2018-06-22
dear users,
can you please tell me to calculate task '0' and task '1', '20'. for doped sample?
what to add in elk.in file if we want to see magnetic field effect.In my sample Bi2Se3, Fe doped at bismuth side and sulphur doped at Se side.Programme file is given below.Please guide me .
tasks
1
20
Dear Users,
Can you please tell me how to calculate task '0' for doped sample?
What to add in elk .in file if we want to see the effect of magnetic field because bfieldc is not working for copper.
Dear SHIVAM,
the simplest apporach to describe doping is either:
1) to use a large supercell and replace one atom with a dopant of your choice
2) second option is to manipulate the electron count to ''simulate'' electron or hole doping using
chgexs (see manuael)
Regarding your comment on Cu I guess if it doesent become metallic in the end a spin polarized state is not a stable minimum, You can post your input here and I could have a look.
best
Michael
dear users,
can you please tell me to calculate task '0' and task '1', '20'. for doped sample?
what to add in elk.in file if we want to see magnetic field effect.In my sample Bi2Se3, Fe doped at bismuth side and sulphur doped at Se side.Programme file is given below.Please guide me .
tasks
1
20
xctype
20
autolinengy
true
nempty
10
ngridk
6 6 6
sppath
"../species/"
spinorb
.true.
fspecies
-79.58 'bng'
fspecies
-59.92 'bsb'
plot1d
5 30
0.0000000000 0.0000000000 0.0000000000
0.0000000000 0.0000000000 0.5000000000
0.0000000000 0.5000000000 0.5000000000
0.0000000000 0.0000000000 0.0000000000
0.0000000000 0.5000000000 0.0000000000
avec
0.5773502692 0.0000000000 2.3038541088
-0.2886751346 0.5000000000 2.3038541088
-0.2886751346 -0.5000000000 2.3038541088
scale
7.8270565336
atoms
3 : nspecies
'bng.in' : spfname = Bi/Fe
2
0.404090000000000 0.404090000000000 0.404090000000000 0.00000000 0.00000000 0.00000000
0.595910000000000 0.595910000000000 0.595910000000000 0.00000000 0.00000000 0.00000000
'Se.in' : spfname
1
0.000000000000000 0.000000000000000 0.000000000000000 0.00000000 0.00000000 0.00000000
'bsb.in' : spfname = Se/S
2
0.212570000000000 0.212570000000000 0.212570000000000 0.00000000 0.00000000 0.00000000
0.787430000000000 0.787430000000000 0.787430000000000 0.00000000 0.00000000 0.00000000