NiO: Difference between revisions
(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…') |
No edit summary |
||
| Line 2: | Line 2: | ||
---- | ---- | ||
*INCAR | *{{TAG|INCAR}} | ||
<pre> | <pre> | ||
SYSTEM = NiO | SYSTEM = NiO | ||
| Line 24: | Line 24: | ||
</pre> | </pre> | ||
*KPOINTS | *{{TAG|KPOINTS}} | ||
<pre> | <pre> | ||
k-points | k-points | ||
| Line 33: | Line 33: | ||
</pre> | </pre> | ||
*POSCAR | *{{TAG|POSCAR}} | ||
<pre> | <pre> | ||
AFM NiO | AFM NiO | ||
| Line 47: | Line 47: | ||
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
To the list of examples or to the main page