Relaxed geometry: Difference between revisions
(Created page with "Description: calculate the relaxed geometry of NH3: the total energy is the energy of the initial state of the flipping reaction ---- *INCAR SYSTEM = Ammonia flipping IBRIO...") |
Vaspmaster (talk | contribs) No edit summary |
||
| (2 intermediate revisions by one other user not shown) | |||
| Line 2: | Line 2: | ||
---- | ---- | ||
*INCAR | *{{TAG|INCAR}} | ||
SYSTEM = Ammonia flipping | {{TAGBL|SYSTEM}} = Ammonia flipping | ||
IBRION = 2 | {{TAGBL|IBRION}} = 2 | ||
NSW = 10 | {{TAGBL|NSW}} = 10 | ||
ALGO = N | {{TAGBL|ALGO}} = N | ||
POTIM = 0.5 | {{TAGBL|POTIM}} = 0.5 | ||
EDIFF = 1e-6 | {{TAGBL|EDIFF}} = 1e-6 | ||
EDIFFG = -0.01 | {{TAGBL|EDIFFG}} = -0.01 | ||
NELMIN = 5 | {{TAGBL|NELMIN}} = 5 | ||
*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 37: | Line 37: | ||
== 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]] --> | ||
Latest revision as of 17:42, 23 June 2019
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
Download
ammonia_flipping.tgz, sub-folder scf
To the list of examples or to the main page