NiO: Difference between revisions

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(Created page with 'Description: NiO, an antiferromagnet. ---- *INCAR <pre> SYSTEM = NiO ISTART = 0 ISPIN = 2 MAGMOM = 2.0 -2.0 2*0 ENMAX = 250.0 EDIFF = 1E-3 ISMEAR = -5 AMI…')
 
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----
----
*INCAR
*{{TAG|INCAR}}
<pre>
<pre>
SYSTEM  = NiO
SYSTEM  = NiO
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</pre>
</pre>


*KPOINTS
*{{TAG|KPOINTS}}
<pre>
<pre>
k-points
k-points
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</pre>
</pre>


*POSCAR
*{{TAG|POSCAR}}
<pre>
<pre>
AFM  NiO
AFM  NiO
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  1.5 1.5 1.5
  1.5 1.5 1.5
</pre>
</pre>
{{TAG|AMIX}}, {{TAG|AMIX_MAG}}, {{TAG|BMIX}}, {{TAG|BMIX_MAG}}, {{TAG|EDIFF}}, {{TAG|ENMAX}}, {{TAG|ISMEAR}}, {{TAG|ISPIN}}, {{TAG|ISTART}}, {{TAG|LORBIT}}, {{TAG|MAGMOM}}, {{TAG|SYSTEM}}


== Download ==
== Download ==
[http://www.vasp.at/vasp-workshop/examples/4_2_NiO.tgz 4_2_NiO.tgz]
[http://www.vasp.at/vasp-workshop/examples/4_2_NiO.tgz 4_2_NiO.tgz]
----
----
[[VASP_example_calculations|To the list of examples]] or to the [[The_VASP_Manual|main page]]
[[VASP_example_calculations|To the list of examples]] or to the [[The_VASP_Manual|main page]]


[[Category:Examples]]
[[Category:Examples]]

Revision as of 10:02, 17 February 2017

Description: NiO, an antiferromagnet.


SYSTEM   = NiO

ISTART   = 0

ISPIN    = 2
MAGMOM   = 2.0 -2.0 2*0 

ENMAX    = 250.0
EDIFF    = 1E-3

ISMEAR   = -5

AMIX     = 0.2
BMIX     = 0.00001
AMIX_MAG = 0.8
BMIX_MAG = 0.00001

LORBIT   = 11
k-points
 0
gamma
 4  4  4 
 0  0  0
AFM  NiO
 4.17
 1.0 0.5 0.5
 0.5 1.0 0.5
 0.5 0.5 1.0
 2 2
Cartesian
 0.0 0.0 0.0
 1.0 1.0 1.0
 0.5 0.5 0.5
 1.5 1.5 1.5

AMIX, AMIX_MAG, BMIX, BMIX_MAG, EDIFF, ENMAX, ISMEAR, ISPIN, ISTART, LORBIT, MAGMOM, SYSTEM

Download

4_2_NiO.tgz


To the list of examples or to the main page