Beta-tin Si: Difference between revisions
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== Task == | |||
== Input == | |||
=== {{TAG|POSCAR}} === | |||
beta Sn | |||
4.9000000000000 | |||
1.0 0.0 0.0 | |||
0.0 1.0 0.0 | |||
0.5 0.5 0.26 | |||
2 | |||
Direct | |||
-0.125 -0.375 0.25 | |||
0.125 0.375 -0.25 | |||
=== {{TAG|INCAR}} === | |||
{{TAGBL|System}} = diamond Si | {{TAGBL|System}} = diamond Si | ||
{{TAGBL|ISMEAR}} = 0; {{TAGBL|SIGMA}} = 0.1; | {{TAGBL|ISMEAR}} = 0; {{TAGBL|SIGMA}} = 0.1; | ||
| Line 9: | Line 24: | ||
{{TAGBL|EDIFFG}} = -0.01 | {{TAGBL|EDIFFG}} = -0.01 | ||
=== {{TAG|KPOINTS}} === | |||
k-points | k-points | ||
0 | 0 | ||
| Line 16: | Line 31: | ||
0 0 0 | 0 0 0 | ||
== Calculation == | |||
== Download == | == Download == | ||
Revision as of 06:58, 3 May 2017
Overview > fcc Si > fcc Si DOS > fcc Si bandstructure > cd Si > cd Si volume relaxation > cd Si relaxation > beta-tin Si > fcc Ni > graphite TS binding energy > graphite MBD binding energy > graphite interlayer distance > List of tutorials
Task
Input
POSCAR
beta Sn
4.9000000000000
1.0 0.0 0.0
0.0 1.0 0.0
0.5 0.5 0.26
2
Direct
-0.125 -0.375 0.25
0.125 0.375 -0.25
INCAR
System = diamond Si ISMEAR = 0; SIGMA = 0.1; ENMAX = 240 IBRION=2; ISIF=3 ; NSW=15 EDIFF = 0.1E-04 EDIFFG = -0.01
KPOINTS
k-points 0 Monkhorst Pack 11 11 11 0 0 0
Calculation
Download
To the list of examples or to the main page