Vibrational frequencies of CO on Ni 111 surface: Difference between revisions
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*INCAR | *{{TAG|INCAR}} | ||
<pre> | <pre> | ||
SYSTEM= CO on Ni111 - frequencies | SYSTEM= CO on Ni111 - frequencies | ||
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</pre> | </pre> | ||
*KPOINTS | *{{TAG|KPOINTS}} | ||
<pre> | <pre> | ||
k-points | k-points | ||
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</pre> | </pre> | ||
*POSCAR | *{{TAG|POSCAR}} | ||
<pre> | <pre> | ||
Ni - (111) + CO on-top | Ni - (111) + CO on-top | ||
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Also test whether you need to decrease {{TAG|EDIFF}} to 1E-8. | Also test whether you need to decrease {{TAG|EDIFF}} to 1E-8. | ||
== Used INCAR Tags == | |||
{{TAG|ALGO}}, {{TAG|EDIFF}}, {{TAG|ENMAX}}, {{TAG|IBRION}}, {{TAG|ISMEAR}}, {{TAG|MAXMIX}}, {{TAG|NFREE}}, {{TAG|NSW}}, {{TAG|SIGMA}}, {{TAG|SYSTEM}} | |||
== Download == | == Download == | ||
[http://www.vasp.at/vasp-workshop/examples/COonNi111_freq.tgz COonNi111_freq.tgz] | [http://www.vasp.at/vasp-workshop/examples/COonNi111_freq.tgz COonNi111_freq.tgz] | ||
---- | ---- | ||
[[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 14:51, 16 February 2017
Description: compute the vibrational frequencies of CO@Ni(111) (on top).
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
k-points 0 Monkhorst-Pack 9 9 1 0 0 0
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
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.
Used INCAR Tags
ALGO, EDIFF, ENMAX, IBRION, ISMEAR, MAXMIX, NFREE, NSW, SIGMA, SYSTEM
Download
To the list of examples or to the main page