Vibrational frequencies of CO on Ni 111 surface: Difference between revisions
No edit summary |
No edit summary |
||
Line 1: | Line 1: | ||
{{Sur_sci}} | {{Sur_sci}} | ||
== Task == | |||
Calculation of the vibrational frequencies of CO@Ni(111) (on top). | |||
== Input == | |||
=== {{TAG|POSCAR}} === | |||
<pre> | <pre> | ||
Ni - (111) + CO on-top | Ni - (111) + CO on-top | ||
Line 55: | Line 34: | ||
0.00000000E+00 0.00000000E+00 0.00000000E+00 | 0.00000000E+00 0.00000000E+00 0.00000000E+00 | ||
</pre> | </pre> | ||
=== {{TAG|INCAR}} === | |||
{{TAGBL|SYSTEM}} = CO on Ni111 - frequencies | |||
general: | |||
{{TAGBL|ENMAX}} = 400 | |||
{{TAGBL|ISMEAR}} = 2 ; {{TAGBL|SIGMA}} = 0.2 | |||
{{TAGBL|ALGO}} = Fast | |||
{{TAGBL|EDIFF}} = 1E-6 | |||
{{TAGBL|MAXMIX}} = 60 # reuse the mixer between ionic steps, saves time | |||
dynamic: | |||
{{TAGBL|NSW}} = 100 | |||
{{TAGBL|IBRION}} = 5 | |||
{{TAGBL|NFREE}} = 2 | |||
=== {{TAG|KPOINTS}} === | |||
<pre> | |||
k-points | |||
0 | |||
Monkhorst-Pack | |||
9 9 1 | |||
0 0 0 | |||
</pre> | |||
== Calculation == | |||
Try to change the selective dynamics tag such that displacements | Try to change the selective dynamics tag such that displacements |
Revision as of 12:05, 12 May 2017
Overview > Ni 100 surface relaxation > Ni 100 surface DOS > Ni 100 surface bandstructure > Ni 111 surface relaxation > CO on Ni 111 surface > Ni 111 surface high precision > partial DOS of CO on Ni 111 surface > vibrational frequencies of CO on Ni 111 surface > STM of graphite > STM of graphene > collective jumps of a Pt adatom on fcc-Pt (001): Nudged Elastic Band Calculation > List of tutorials
Task
Calculation of the vibrational frequencies of CO@Ni(111) (on top).
Input
POSCAR
Ni - (111) + CO on-top 3.53000000000000 0.7071067800000000 0.0000000000000000 0.0000000000000000 -0.3535533900000000 0.6123724000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 5.1961523999999999 Ni C O 5 1 1 Selective dynamics Direct 0.0000000000000000 0.0000000000000000 0.0000000000000000 F F F 0.3333333300000021 0.6666666699999979 0.1111111100000031 F F F 0.6666666699999979 0.3333333300000021 0.2222222199999990 F F F -0.0000000000000000 0.0000000000000000 0.3326227833039623 F F F 0.3333333300000021 0.6666666699999979 0.4445699380869117 F F F 0.3333333300000021 0.6666666699999979 0.5403264650180125 F F T 0.3333333300000021 0.6666666699999979 0.6032949698060487 F F T 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
INCAR
SYSTEM = CO on Ni111 - frequencies general: ENMAX = 400 ISMEAR = 2 ; SIGMA = 0.2 ALGO = Fast EDIFF = 1E-6 MAXMIX = 60 # reuse the mixer between ionic steps, saves time dynamic: NSW = 100 IBRION = 5 NFREE = 2
KPOINTS
k-points 0 Monkhorst-Pack 9 9 1 0 0 0
Calculation
Try to change the selective dynamics tag such that displacements in x and y direction are allowed as well for CO (note that the selective dynamics flags always refer to cartesian coordinates), i.e,
0.3333333300000021 0.6666666699999979 0.5403264650180125 F F T 0.3333333300000021 0.6666666699999979 0.6032949698060487 F F T
to
0.3333333300000021 0.6666666699999979 0.5403264650180125 T T T 0.3333333300000021 0.6666666699999979 0.6032949698060487 T T T
Also test whether you need to decrease EDIFF to 1E-8.
Download
To the list of examples or to the main page