Cd Si relaxation: Difference between revisions
| (5 intermediate revisions by the same user not shown) | |||
| Line 1: | Line 1: | ||
{{Template:Bulk_systems}} | {{Template:Bulk_systems - Tutorial}} | ||
== Task == | == Task == | ||
| Line 25: | Line 25: | ||
{{TAGBL|ENCUT}} = 240 | {{TAGBL|ENCUT}} = 240 | ||
{{TAGBL|ISMEAR}} = 0; {{TAGBL|SIGMA}} = 0.1; | {{TAGBL|ISMEAR}} = 0; {{TAGBL|SIGMA}} = 0.1; | ||
{{TAGBL|NSW}} = | {{TAGBL|NSW}} = 10; {{TAGBL|IBRION}} = 2 | ||
{{TAGBL|ISIF}} = 2 | {{TAGBL|ISIF}} = 2 | ||
{{TAGBL|EDIFFG}} = -0.0001 | |||
* | *10 relaxation steps ({{TAG|NSW}}=10). | ||
*Conjugate-gradient algorithm ({{TAG|IBRION}}=2). | *Conjugate-gradient algorithm ({{TAG|IBRION}}=2). | ||
*Relaxation only of internal parameters ({{TAG|ISIF}}=2). | *Relaxation only of internal parameters ({{TAG|ISIF}}=2). | ||
| Line 40: | Line 41: | ||
== Calculation == | == Calculation == | ||
*Example output after 10 relaxation steps: | |||
POSITION TOTAL-FORCE (eV/Angst) | |||
----------------------------------------------------------------------------------- | |||
4.81253 4.81253 4.81250 -0.000724 -0.000724 -0.000031 | |||
0.68747 0.68747 0.68750 0.000724 0.000724 0.000031 | |||
----------------------------------------------------------------------------------- | |||
total drift: 0.000000 0.000000 0.000000 | |||
*Files to watch during relaxations: | |||
**stdout (terminal): each electronic step is written to the terminal: | |||
**{{TAG|OSZICAR}}: a copy of the terminal output. | |||
**{{TAG|OUTCAR}}: more detailed information on every electronic and ionic step. | |||
*Other important files: | |||
**{{TAG|CONTCAR}}: holds the structure of the last ionic step and at the end the structural result (also very important for restarting a relaxation). | |||
**{{TAG|STOPCAR}}: stops a relaxation. | |||
== Download == | == Download == | ||
[ | [[Media:DiamondSirel.tgz| diamondSirel.tgz]] | ||
{{Template:Bulk_systems}} | |||
Back to the [[The_VASP_Manual|main page]]. | |||
[[Category:Examples]] | [[Category:Examples]] | ||
Latest revision as of 08:33, 14 November 2019
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
Relaxation of the internal coordinates of a perturbed cd Si structure.
Input
POSCAR
cubic diamond 5.5 0.0 0.5 0.5 0.5 0.0 0.5 0.5 0.5 0.0 2 Direct -0.125 -0.125 -0.125 0.125 0.125 0.130
- Break of symmetry in standard diamond structure: change z position from 0.125 to 0.130.
INCAR
System = diamond Si ISTART = 0 ; ICHARG=2 ENCUT = 240 ISMEAR = 0; SIGMA = 0.1; NSW = 10; IBRION = 2 ISIF = 2 EDIFFG = -0.0001
- 10 relaxation steps (NSW=10).
- Conjugate-gradient algorithm (IBRION=2).
- Relaxation only of internal parameters (ISIF=2).
KPOINTS
k-points 0 Monkhorst Pack 11 11 11 0 0 0
Calculation
- Example output after 10 relaxation steps:
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.81253 4.81253 4.81250 -0.000724 -0.000724 -0.000031
0.68747 0.68747 0.68750 0.000724 0.000724 0.000031
-----------------------------------------------------------------------------------
total drift: 0.000000 0.000000 0.000000
- Files to watch during relaxations:
- Other important files:
Download
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
Back to the main page.