O atom spinpolarized low symmetry: Difference between revisions
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<div style="background:#FFFFFF; border:solid 1px #AAAAAA; margin-bottom:1em; padding:0.4em 0.6em;">[[O atom tutorial|Overview]] <span style="color:#AAAAAA;">></span> [[O atom|O atom]] <span style="color:#AAAAAA;">></span> [[O atom spinpolarized|O atom spinpolarized]] <span style="color:#AAAAAA;">></span> [[O atom spinpolarized low symmetry|O atom spinpolarized low symmetry]]</div> | <div style="background:#FFFFFF; border:solid 1px #AAAAAA; margin-bottom:1em; padding:0.4em 0.6em;">[[O atom tutorial|Overview]] <span style="color:#AAAAAA;">></span> [[O atom|O atom]] <span style="color:#AAAAAA;">></span> [[O atom spinpolarized|O atom spinpolarized]] <span style="color:#AAAAAA;">></span> [[O atom spinpolarized low symmetry|O atom spinpolarized low symmetry]]</div> | ||
== Task == | |||
== Input == | |||
=== {{TAG|POSCAR}} === | |||
O atom in a box | |||
1.0 ! universal scaling parameters | |||
7.0 0.0 0.0 ! lattice vector a(1) | |||
0.0 7.5 0.0 ! lattice vector a(2) | |||
0.0 0.0 8.0 ! lattice vector a(3) | |||
1 ! number of atoms | |||
cart ! positions in cartesian coordinates | |||
0 0 0 | |||
=== {{TAG|INCAR}} === | |||
{{TAGBL|SYSTEM}} = O atom in a box | {{TAGBL|SYSTEM}} = O atom in a box | ||
{{TAGBL|ISMEAR}} = 0 ! Gaussian smearing | {{TAGBL|ISMEAR}} = 0 ! Gaussian smearing | ||
| Line 8: | Line 21: | ||
{{TAGBL|ISPIN}} = 2 ! spin polarized calculation | {{TAGBL|ISPIN}} = 2 ! spin polarized calculation | ||
=== {{TAG|KPOINTS}} === | |||
Gamma-point only | Gamma-point only | ||
0 | 0 | ||
| Line 15: | Line 28: | ||
0 0 0 | 0 0 0 | ||
== Calculations == | |||
== Download == | == Download == | ||
Revision as of 10:53, 26 April 2017
Task
Input
POSCAR
O atom in a box 1.0 ! universal scaling parameters 7.0 0.0 0.0 ! lattice vector a(1) 0.0 7.5 0.0 ! lattice vector a(2) 0.0 0.0 8.0 ! lattice vector a(3) 1 ! number of atoms cart ! positions in cartesian coordinates 0 0 0
INCAR
SYSTEM = O atom in a box ISMEAR = 0 ! Gaussian smearing SIGMA = 0.01 ISPIN = 2 ! spin polarized calculation
KPOINTS
Gamma-point only 0 Monkhorst Pack 1 1 1 0 0 0
Calculations
Download
To the list of examples or to the main page