Beta-tin Si: Difference between revisions
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| Line 1: | Line 1: | ||
* | *{{TAGINCAR}} | ||
System = diamond Si | System = diamond Si | ||
ISMEAR = 0; SIGMA = 0.1; | ISMEAR = 0; SIGMA = 0.1; | ||
| Line 7: | Line 7: | ||
EDIFFG = -0.01 | EDIFFG = -0.01 | ||
*KPOINTS | *{{TAG|KPOINTS}} | ||
k-points | k-points | ||
0 | 0 | ||
| Line 14: | Line 14: | ||
0 0 0 | 0 0 0 | ||
*POSCAR | *{{TAG|POSCAR}} | ||
beta Sn | beta Sn | ||
4.9000000000000 | 4.9000000000000 | ||
| Line 24: | Line 24: | ||
-0.125 -0.375 0.25 | -0.125 -0.375 0.25 | ||
0.125 0.375 -0.25 | 0.125 0.375 -0.25 | ||
== Used INCAR Tags == | |||
{{TAG|EDIFF}}, {{TAG|EDIFFG}}, {{TAG|ENMAX}}, {{TAG|IBRION}}, {{TAG|ISIF}}, {{TAG|ISMEAR}}, {{TAG|NSW}}, {{TAG|SIGMA}}, {{TAG|SYSTEM}} | |||
== Download == | == Download == | ||
[http://www.vasp.at/vasp-workshop/examples/2_5_beta-tinSi.tgz 2_5_beta-tinSi.tgz] | [http://www.vasp.at/vasp-workshop/examples/2_5_beta-tinSi.tgz 2_5_beta-tinSi.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 14:01, 16 February 2017
System = diamond Si ISMEAR = 0; SIGMA = 0.1; ENMAX = 240 IBRION=2; ISIF=3 ; NSW=15 EDIFF = 0.1E-04 EDIFFG = -0.01
k-points 0 Monkhorst Pack 11 11 11 0 0 0
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
Used INCAR Tags
EDIFF, EDIFFG, ENMAX, IBRION, ISIF, ISMEAR, NSW, SIGMA, SYSTEM
Download
To the list of examples or to the main page