Ni 111 surface high precision: Difference between revisions
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== Task == | |||
Calculation of the work function of a Ni (111) surface. | |||
== Input == | |||
=== {{TAG|POSCAR}} === | |||
<pre> | <pre> | ||
fcc (111) surface | fcc (111) surface | ||
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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 | ||
</pre> | |||
=== {{TAG|INCAR}} === | |||
{{TAGBL|ENMAX}} = 400 | |||
general: | |||
{{TAGBL|SYSTEM}} = clean nickel (111) surface | |||
{{TAGBL|ISTART}} = 0 | |||
{{TAGBL|ICHARG}} = 2 | |||
{{TAGBL|ISMEAR}} = 2 ; {{TAGBL|SIGMA}} = 0.2 | |||
{{TAGBL|ALGO}} = Fast | |||
{{TAGBL|EDIFF}} = 1E-6 | |||
special: | |||
{{TAGBL|LVHAR}} = .TRUE. | |||
# {{TAGBL|LVTOT}} = .TRUE. | |||
=== {{TAG|KPOINTS}} === | |||
<pre> | |||
K-Points | |||
0 | |||
Monkhorst-Pack | |||
9 9 1 | |||
0 0 0 | |||
</pre> | </pre> | ||
Revision as of 12:02, 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 work function of a Ni (111) surface.
Input
POSCAR
fcc (111) surface
3.53000000000000
0.7071067800000000 0.0000000000000000 0.0000000000000000
-0.3535533900000000 0.6123724000000000 0.0000000000000000
0.0000000000000000 0.0000000000000000 5.1961523999999999
Ni
5
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 0.3320935940210170 T T T
0.3333333300000021 0.6666666699999979 0.4413539967541983 T T 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
INCAR
ENMAX = 400 general: SYSTEM = clean nickel (111) surface ISTART = 0 ICHARG = 2 ISMEAR = 2 ; SIGMA = 0.2 ALGO = Fast EDIFF = 1E-6 special: LVHAR = .TRUE. # LVTOT = .TRUE.
KPOINTS
K-Points 0 Monkhorst-Pack 9 9 1 0 0 0
Download
To the list of examples or to the main page