Relaxed geometry: Difference between revisions
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---- | ---- | ||
*INCAR | *{{TAG|INCAR}} | ||
SYSTEM = Ammonia flipping | SYSTEM = Ammonia flipping | ||
IBRION = 2 | IBRION = 2 | ||
| Line 13: | Line 13: | ||
*KPOINTS | *{{TAG|KPOINTS}} | ||
k-points | k-points | ||
0 | 0 | ||
| Line 20: | Line 20: | ||
*POSCAR | *{{TAG|POSCAR}} | ||
ammonia flipping | ammonia flipping | ||
1.00000000000000 | 1.00000000000000 | ||
| Line 34: | Line 34: | ||
0.363571 0.567446 0.549205 T T T | 0.363571 0.567446 0.549205 T T T | ||
0.500000 0.500000 0.500000 F F F | 0.500000 0.500000 0.500000 F F F | ||
== Used INCAR Tags == | |||
{{TAG|ALGO}}, {{TAG|EDIFF}}, {{TAG|EDIFFG}}, {{TAG|IBRION}}, {{TAG|IMAGES}}, {{TAG|NELMIN}}, {{TAG|NSW}}, {{TAG|NWRITE}}, {{TAG|POTIM}}, {{TAG|SPRING}}, {{TAG|SYSTEM}} | |||
== Download == | == Download == | ||
[http://www.vasp.at/vasp-workshop/examples/ammonia_flipping.tgz ammonia_flipping.tgz, sub-folder scf] | [http://www.vasp.at/vasp-workshop/examples/ammonia_flipping.tgz ammonia_flipping.tgz, sub-folder scf] | ||
---- | ---- | ||
[[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 06:25, 28 February 2017
Description: calculate the relaxed geometry of NH3: the total energy is the energy of the initial state of the flipping reaction
SYSTEM = Ammonia flipping IBRION = 2 NSW = 10 ALGO = N POTIM = 0.5 EDIFF = 1e-6 EDIFFG = -0.01 NELMIN = 5
k-points 0 G 1 1 1
ammonia flipping
1.00000000000000
6.000000 0.000000 0.000000
0.000000 7.000000 0.000000
0.000000 0.000000 8.000000
H N
3 1
Selective dynamics
Direct
0.636429 0.567446 0.549205 T T T
0.500000 0.364896 0.549205 T T T
0.363571 0.567446 0.549205 T T T
0.500000 0.500000 0.500000 F F F
Used INCAR Tags
ALGO, EDIFF, EDIFFG, IBRION, IMAGES, NELMIN, NSW, NWRITE, POTIM, SPRING, SYSTEM
Download
ammonia_flipping.tgz, sub-folder scf
To the list of examples or to the main page