Relaxed geometry: Difference between revisions

Revision as of 11:18, 15 March 2017

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
IBRION = 2
NSW = 10
ALGO = N
POTIM = 0.5
EDIFF = 1e-6
EDIFFG = -0.01
NELMIN = 5

KPOINTS

k-points
 0
G
 1 1 1

POSCAR

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

@@ Line 3: / Line 3: @@
 ----
 *{{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
@@ Line 34: / Line 34: @@
 .363571  0.567446  0.549205   T   T   T
 .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 ==