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Calculations of Solid Properties Using Wien2k Package :: DIFFERENT PROPERTIES :: MAGNETICAL PROPERTIES
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Antiferromagnetic structure of NiO in rhombohedral structure
by Algerien1970 Fri 22 May - 0:37
The Nickel Oxide in rhombohedral structure is antiferromagnetic . The antiferromagnetic structure is the link below :
http://www.nims.go.jp/cmsc/staff/arai/wien/NiO_AF_LDA.struct
The inst file for the antiferromagnetic structure of NiO is in the link below :
http://www.nims.go.jp/cmsc/staff/arai/wien/NiO_AF_LDA.inst
Algerien1970- Forum Manager
- Messages : 485
Date d'inscription : 2015-05-14 -
Re: Antiferromagnetic structure of NiO in rhombohedral structure
by Algerien1970 Fri 22 May - 0:41
For the application of LDA+U method for the antiferromagnetic structure of NiO , we need the two files below :
NiO_AF_LDA.indm
NiO_AF_LDA.inorb
Algerien1970- Forum Manager
- Messages : 485
Date d'inscription : 2015-05-14 -
Re: Antiferromagnetic structure of NiO in rhombohedral structure
by Algerien1970 Fri 22 May - 0:44
To do the calculation of the antiferromagnetic calculation with the LDA+U method we use the command below :
runsp_lapw -orb
The reference : http://www.nims.go.jp/cmsc/staff/arai/wien/ldau.html
Algerien1970- Forum Manager
- Messages : 485
Date d'inscription : 2015-05-14 -
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Calculations of Solid Properties Using Wien2k Package :: DIFFERENT PROPERTIES :: MAGNETICAL PROPERTIES
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