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]]&nbsp;<span style="color:#AAAAAA;">&gt;</span> [[O atom|O atom]]&nbsp;<span style="color:#AAAAAA;">&gt;</span> [[O atom spinpolarized|O atom spinpolarized]]&nbsp;<span style="color:#AAAAAA;">&gt;</span> [[O atom spinpolarized low symmetry|O atom spinpolarized low symmetry]]&nbsp;<span style="color:#AAAAAA;">&gt;</span> [[/4|Videotutorial]]</div>
<div style="background:#FFFFFF; border:solid 1px #AAAAAA; margin-bottom:1em; padding:0.4em 0.6em;">[[O atom tutorial|Overview]]&nbsp;<span style="color:#AAAAAA;">&gt;</span> [[O atom|O atom]]&nbsp;<span style="color:#AAAAAA;">&gt;</span> [[O atom spinpolarized|O atom spinpolarized]]&nbsp;<span style="color:#AAAAAA;">&gt;</span> [[O atom spinpolarized low symmetry|O atom spinpolarized low symmetry]]</div>
 


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Revision as of 15:00, 25 April 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

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Oatomspinlowsym.tgz


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