Difference between revisions of "Silicon Slab Structural Relaxation"
From William Parker Wiki
(→PBEsol: Added section for phonons) |
(→Relaxation Quality Parameters) |
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| Line 13: | Line 13: | ||
! Total Force (eV/Å/atom) | ! Total Force (eV/Å/atom) | ||
! Cell Pressure (GPa) | ! Cell Pressure (GPa) | ||
| − | ! Resulting Mean ω<sub>1</sub> ( | + | ! Resulting Mean ω<sub>1</sub> (cm<sup>-1</sup>) |
| − | ! Lowest ω ( | + | ! Lowest ω (cm<sup>-1</sup>) |
|- | |- | ||
|0 | |0 | ||
| Line 23: | Line 23: | ||
| 0.010 | | 0.010 | ||
| -0.493665 | | -0.493665 | ||
| − | | | + | | -63.177 |
|- | |- | ||
|1 | |1 | ||
| Line 32: | Line 32: | ||
| 0.000 | | 0.000 | ||
| -0.718166 | | -0.718166 | ||
| − | | | + | | -59.031 |
|- | |- | ||
|2 | |2 | ||
Revision as of 15:26, 26 August 2021
Contents
Diamond
Single Layer
PBEsol
Relaxation Quality Parameters
| Step | Displacement q (b1, b2, b3) | Build-in Factor | Total Energy (eV/atom) | Total Force (eV/Å/atom) | Cell Pressure (GPa) | Resulting Mean ω1 (cm-1) | Lowest ω (cm-1) |
|---|---|---|---|---|---|---|---|
| 0 | - | - | -90.40389544 | 6.90e-05 | 0.010 | -0.493665 | -63.177 |
| 1 | -0.526 0.254 0.000 | 1.0 | -90.33443035 | 4.50e-05 | 0.000 | -0.718166 | -59.031 |
| 2 |
Pair Distribution Functions
aPBE = 5.495 Å ; rNN, bulk, PBE = 2.379 Å
| Step | |
|---|---|
| 0 | 
|
| 1 | 
|
| 2 | |
| 3 | |
| 4 |
Phonon Bands and Density of States
| Step | Phonons |
|---|---|
| 0 | |
| 1 | 
|
