O atom spinpolarized low symmetry: Difference between revisions
No edit summary |
|||
| Line 1: | Line 1: | ||
*{{TAG|INCAR}} | *{{TAG|INCAR}} | ||
SYSTEM = O atom in a box | {{TAGBL|SYSTEM}} = O atom in a box | ||
ISMEAR = 0 ! Gaussian smearing | {{TAGBL|ISMEAR}} = 0 ! Gaussian smearing | ||
SIGMA = 0.01 | {{TAGBL|SIGMA}} = 0.01 | ||
ISPIN = 2 ! spin polarized calculation | {{TAGBL|ISPIN}} = 2 ! spin polarized calculation | ||
*{{TAG|KPOINTS}} | *{{TAG|KPOINTS}} | ||
| Line 21: | Line 21: | ||
cart ! positions in cartesian coordinates | cart ! positions in cartesian coordinates | ||
0 0 0 | 0 0 0 | ||
== Download == | == Download == | ||
Revision as of 11:17, 15 March 2017
SYSTEM = O atom in a box ISMEAR = 0 ! Gaussian smearing SIGMA = 0.01 ISPIN = 2 ! spin polarized calculation
Gamma-point only 0 Monkhorst Pack 1 1 1 0 0 0
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
Download
To the list of examples or to the main page