Vibrational frequencies of CO on Ni 111 surface: Difference between revisions
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general: | general: | ||
{{TAGBL|ENMAX}} = 400 | {{TAGBL|ENMAX}} = 400 | ||
{{TAGBL|ISMEAR}} = 2 ; SIGMA = 0.2 | {{TAGBL|ISMEAR}} = 2 ; {{TAGBL|SIGMA}} = 0.2 | ||
{{TAGBL|ALGO}} = Fast | {{TAGBL|ALGO}} = Fast | ||
{{TAGBL|EDIFF}} = 1E-6 | {{TAGBL|EDIFF}} = 1E-6 |
Revision as of 12:57, 15 March 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.
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