Difference between revisions of "Silicon Slab Structural Relaxation"

From William Parker Wiki
Jump to: navigation, search
(→‎Pair Distribution Functions)
(→‎Relaxation Quality Parameters)
 
(77 intermediate revisions by 2 users not shown)
Line 2: Line 2:
  
 
===Single Layer===
 
===Single Layer===
 +
====PBE====
 +
 +
=====Pair Distribution Functions=====
 +
{| border="1"
 +
|-
 +
! PDF
 +
|-
 +
|[[File:Si.PBE.2 ML.Fd-3m.PDF.png]]
 +
|-
 +
|}
 +
 +
 +
=====Phonon Bands and Density of States=====
 +
{| border ="1"
 +
|-
 +
! Phonons
 +
|-
 +
| [[File:Si.PBE.2_ML.Fd-3m.phonons.png]]
 +
|-
 +
|}
  
 
====PBEsol====
 
====PBEsol====
 +
=====Structural Visualizations=====
 +
{| border="1"
 +
|-
 +
!
 +
! Unrelaxed Bulk Cutout Slab
 +
! Relaxed Bulk Cutout Slab (0)
 +
! Displacements Built-in Slab (16)
 +
|-
 +
|
 +
| (image)
 +
| (image)
 +
| (image)
 +
|-
 +
| '''Total Energy (eV/atom)'''
 +
|
 +
| -90.40389544
 +
| -90.44063275
 +
|}
 
=====Relaxation Quality Parameters=====
 
=====Relaxation Quality Parameters=====
 
{| border="1"
 
{| border="1"
Line 26: Line 64:
 
|-
 
|-
 
|1
 
|1
−
| -0.526  0.254  0.000
+
| 9 (-0.526  0.254  0.000)
 
| 1.0
 
| 1.0
 
| -90.33443035
 
| -90.33443035
Line 35: Line 73:
 
|-
 
|-
 
|2
 
|2
−
| -0.001 -0.513 0.000
+
| 3 (-0.001 -0.513 0.000)
 
| 1.0
 
| 1.0
 
| -90.40389384
 
| -90.40389384
Line 43: Line 81:
 
| -64.901
 
| -64.901
 
|-
 
|-
 +
|3
 +
| 9 (-0.510  0.223 0.000)
 +
| 1.0
 +
| -90.39834846
 +
| 4.50e-05
 +
| -0.010
 +
| 0.839677
 +
| -13.822794
 +
|-
 +
|4
 +
| 9 (-0.477  0.352  0.000)
 +
| 1.0
 +
| -90.37901909
 +
| 5.20e-05
 +
| -0.010
 +
| -0.181455
 +
| -42.396192
 +
|-
 +
|5
 +
| 10 (-0.492  -0.709  0.000)
 +
| 1.0
 +
| -90.47275885
 +
| 4.10e-05
 +
| -0.050
 +
| -0.615533
 +
| -91.254540
 +
|-
 +
|6
 +
| 10 (-0.610  -0.836  0.000)
 +
| 1.0
 +
| -90.47274746
 +
| 4.00e-05
 +
| -0.050
 +
| -0.638118
 +
| -90.184907
 +
|-
 +
|7
 +
| 10 (-0.610  -0.836  0.000)
 +
| 1.0
 +
| -90.40487079
 +
| 4.30e-05
 +
| -0.030
 +
| 0.869615
 +
| -17.865773
 +
|-
 +
|8
 +
| 1 (0.000 0.000 0.000)
 +
| 1.0
 +
| -90.40486887
 +
| 4.80e-05
 +
| -0.020
 +
| 0.901969
 +
| -17.314176
 +
|-
 +
|9
 +
| 4 (0.236  0.0193 0.000)
 +
| 1.0
 +
| -90.41832411
 +
| 4.90e-05
 +
| -0.130
 +
| 0.187767
 +
| -27.658783
 +
|-
 +
|10
 +
| 4 (0.273  0.0425 0.000)
 +
| 1.0
 +
| -90.41833588
 +
| 4.70e-05
 +
| -0.110
 +
| 0.260652
 +
| -26.044145
 +
|-
 +
|11
 +
| 1 (0.000  0.000 0.000)
 +
| 1.0
 +
| -90.41835466
 +
| 4.40e-05
 +
| -0.110
 +
| 0.536324
 +
| -21.519492
 +
|-
 +
|12
 +
| 4 (0.273  0.0427  0.000)
 +
| 1.0
 +
| -90.41833514
 +
| 5.20e-05
 +
| -0.130
 +
| 0.486934
 +
| -20.474298
 +
|-
 +
|13
 +
| 4 (0.273  0.0427  0.000)
 +
| 1.0
 +
| -90.41833714
 +
| 4.10e-05
 +
| -0.150
 +
| 0.296044
 +
| -25.548234
 +
|-
 +
|14
 +
| 4 (0.273 0.0428 0.000)
 +
| 1.0
 +
| -90.41833302
 +
| 5.40e-05
 +
| -0.140
 +
| 0.287938
 +
| -25.461523
 +
|-
 +
|15
 +
| 4 (0.273 0.0428 0.000)
 +
| 1.0
 +
| -90.41833791
 +
| 5.40e-05
 +
| -0.120
 +
| 0.291452
 +
| -23.679543
 +
|-
 +
|16
 +
| 5 (0.353  0.429 0.000)
 +
| 1.0
 +
| -90.44063275
 +
| 4.90e-05
 +
| -0.090
 +
| 1.35723
 +
| -21.043018
 +
|-
 +
|fix_ab (i.)
 +
| -
 +
| -
 +
| -86.42339154
 +
| 6.99e-03
 +
| 0.130
 +
|
 +
|
 +
|-
 +
|fix_ab (f.)
 +
| -
 +
| -
 +
| -90.66327410
 +
| 2.09e-04
 +
| -0.000
 +
| -0.369114
 +
| -74.550002
 
|}
 
|}
  
 
=====Pair Distribution Functions=====
 
=====Pair Distribution Functions=====
−
''a''<sub>PBE</sub> = 5.495 &Aring; ; ''r''<sub>NN, bulk, PBE</sub> = 2.379 &Aring;
+
''a''<sub>PBEsol</sub> = 5.495 &Aring; ; ''r''<sub>NN, bulk, PBEsol</sub> = 2.379 &Aring;
 
{| border="1"
 
{| border="1"
 
|-
 
|-
Line 62: Line 243:
 
|-
 
|-
 
| 3
 
| 3
−
|  
+
| [[File:Si.PBEsol.1_ML.Fd-3m.buildin3.PDF.png]]
 
|-
 
|-
 
| 4
 
| 4
−
|  
+
| [[File:Si.PBEsol.1 ML.Fd-3m.buildin4.PDF.png]]
 +
|-
 +
| 5
 +
| [[File:Si.PBEsol.1_ML.Fd-3m.buildin5.PDF.png]]
 +
|-
 +
| 6
 +
| [[File:Si.PBEsol.1_ML.Fd-3m.buildin6.PDF.png]]
 +
|-
 +
| 7
 +
| [[File:Si.PBEsol.1_ML.Fd-3m.buildin7.PDF.png]]
 +
|-
 +
| 8
 +
| [[File:Si.PBEsol.1_ML.Fd-3m.buildin8.PDF.png]]
 +
|-
 +
| 9
 +
| [[File:Si.PBEsol.1_ML.Fd-3m.buildin9.PDF.png]]
 +
|-
 +
| 10
 +
| [[File:Si.PBEsol.1_ML.Fd-3m.buildin10.PDF.png]]
 +
|-
 +
| 11
 +
| [[File:Si.PBEsol.1_ML.Fd-3m.buildin11.PDF.png]]
 +
|-
 +
| 12
 +
| [[File:Si.PBEsol.1 ML.Fd-3m.max7.buildin12.PDF.png]]
 +
|-
 +
| 13
 +
| [[File:Si.PBEsol.1 ML.Fd-3m.buildin13.PDF.png]]
 +
|-
 +
| 14
 +
| [[File:Si.PBEsol.1 ML.Fd-3m.buildin14.PDF.png]]
 +
|-
 +
| 15
 +
| [[File:Si.PBEsol.1 ML.Fd-3m.buildin15.PDF.png]]
 +
|-
 +
| 16
 +
| [[File:Si.PBEsol.1 ML.Fd-3m.buildin16.PDF.png]]
 
|-
 
|-
 +
| fix_ab1
 +
| [[File:Si.PBEsol.1 ML.Fd-3m.fix_ab1.PDF.png]]
 
|}
 
|}
  
Line 76: Line 295:
 
|-
 
|-
 
| 0
 
| 0
−
|  
+
| [[File:Si.PBEsol.1_ML.Fd-3m.max7.buildin0.png]]
 
|-
 
|-
 
| 1
 
| 1
 
| [[File:Si.PBEsol.1_ML.Fd-3m.buildin1.phonons.png]]
 
| [[File:Si.PBEsol.1_ML.Fd-3m.buildin1.phonons.png]]
 +
|-
 +
| 2
 +
| [[File:Si.PBEsol.1_ML.Fd-3m.buildin2.phonons.png]]
 +
|-
 +
| 3
 +
| [[File:Si.PBEsol.1_ML.Fd-3m.buildin3.phonons.png]]
 +
|-
 +
| 4
 +
| [[File:Si.PBEsol.1_ML.Fd-3m.buildin4.phonons.png]]
 +
|-
 +
| 5
 +
| [[File:Si.PBEsol.1_ML.Fd-3m.buildin5.phonons.png]]
 +
|-
 +
| 6
 +
| [[File:Si.PBEsol.1_ML.Fd-3m.buildin6.phonons.png]]
 +
|-
 +
| 7
 +
| [[File:Si.PBEsol.1_ML.Fd-3m.buildin7.phonons.png]]
 +
|-
 +
| 8
 +
| [[File:Si.PBEsol.1_ML.Fd-3m.buildin8.phonons.png]]
 +
|-
 +
| 9
 +
| [[File:Si.PBEsol.1_ML.Fd-3m.buildin9.phonons.png]]
 +
|-
 +
| 10
 +
| [[File:Si.PBEsol.1_ML.Fd-3m.buildin10.phonons.png]]
 +
|-
 +
| 11
 +
| [[File:Si.PBEsol.1_ML.Fd-3m.buildin11.phonons.png]]
 +
|-
 +
| 12
 +
| [[File:Si.PBEsol.1 ML.Fd-3m.max7.buildin12.phonons.png]]
 +
|-
 +
| 13
 +
| [[File:Si.PBEsol.1 ML.Fd-3m.buildin13.phonons.png]]
 +
|-
 +
| 14
 +
| [[File:Si.PBEsol.1 ML.Fd-3m.buildin14.phonons.png]]
 +
|-
 +
| 15
 +
| [[File:Si.PBEsol.1 ML.Fd-3m.buildin15.phonons.png]]
 +
|-
 +
| 16
 +
| [[File:Si.PBEsol.1 ML.Fd-3m.buildin16.phonons.png]]
 +
|-
 +
| fix_ab1
 +
| [[File:Si.PBEsol.1 ML.Fd-3m.fix_ab1.phonons.png]]
 
|}
 
|}
 +
 +
==Relaxation Procedure==
 +
 +
# Create slab using copies of bulk structure coordinates
 +
# Relax slab using loose total force convergence (~10<sup>-3</sup> Ry bohr)
 +
# Vary celldm(1) by fixed perentage around loosely relaxed slab and relax each new structure to tighter total force convergence (~10<sup>-4</sup> Ry bohr)
 +
# Relax the minimum-energy structure from that step to the tightest force convergence (~10<sup>-5</sup> Ry bohr)
 +
# Vary celldm(3) around the relaxed minimum energy structure and relax the in-plane (x & y) coordinates only
 +
# Fit the equation of state to these energies and volumes

Latest revision as of 20:27, 2 May 2022

Diamond

Single Layer

PBE

Pair Distribution Functions
PDF
Si.PBE.2 ML.Fd-3m.PDF.png


Phonon Bands and Density of States
Phonons
Si.PBE.2 ML.Fd-3m.phonons.png

PBEsol

Structural Visualizations
Unrelaxed Bulk Cutout Slab Relaxed Bulk Cutout Slab (0) Displacements Built-in Slab (16)
(image) (image) (image)
Total Energy (eV/atom) -90.40389544 -90.44063275
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 9 (-0.526 0.254 0.000) 1.0 -90.33443035 4.50e-05 0.000 -0.718166 -59.031
2 3 (-0.001 -0.513 0.000) 1.0 -90.40389384 6.00e-05 -0.000 -0.597389 -64.901
3 9 (-0.510 0.223 0.000) 1.0 -90.39834846 4.50e-05 -0.010 0.839677 -13.822794
4 9 (-0.477 0.352 0.000) 1.0 -90.37901909 5.20e-05 -0.010 -0.181455 -42.396192
5 10 (-0.492 -0.709 0.000) 1.0 -90.47275885 4.10e-05 -0.050 -0.615533 -91.254540
6 10 (-0.610 -0.836 0.000) 1.0 -90.47274746 4.00e-05 -0.050 -0.638118 -90.184907
7 10 (-0.610 -0.836 0.000) 1.0 -90.40487079 4.30e-05 -0.030 0.869615 -17.865773
8 1 (0.000 0.000 0.000) 1.0 -90.40486887 4.80e-05 -0.020 0.901969 -17.314176
9 4 (0.236 0.0193 0.000) 1.0 -90.41832411 4.90e-05 -0.130 0.187767 -27.658783
10 4 (0.273 0.0425 0.000) 1.0 -90.41833588 4.70e-05 -0.110 0.260652 -26.044145
11 1 (0.000 0.000 0.000) 1.0 -90.41835466 4.40e-05 -0.110 0.536324 -21.519492
12 4 (0.273 0.0427 0.000) 1.0 -90.41833514 5.20e-05 -0.130 0.486934 -20.474298
13 4 (0.273 0.0427 0.000) 1.0 -90.41833714 4.10e-05 -0.150 0.296044 -25.548234
14 4 (0.273 0.0428 0.000) 1.0 -90.41833302 5.40e-05 -0.140 0.287938 -25.461523
15 4 (0.273 0.0428 0.000) 1.0 -90.41833791 5.40e-05 -0.120 0.291452 -23.679543
16 5 (0.353 0.429 0.000) 1.0 -90.44063275 4.90e-05 -0.090 1.35723 -21.043018
fix_ab (i.) - - -86.42339154 6.99e-03 0.130
fix_ab (f.) - - -90.66327410 2.09e-04 -0.000 -0.369114 -74.550002
Pair Distribution Functions

aPBEsol = 5.495 Å ; rNN, bulk, PBEsol = 2.379 Å

Step PDF
0 Si.PBEsol.1 ML.Fd-3m.max7.PDF.png
1 Si.PBEsol.1 ML.Fd-3m.buildin1.PDF.png
2 Si.PBEsol.1 ML.Fd-3m.buildin2.PDF.png
3 Si.PBEsol.1 ML.Fd-3m.buildin3.PDF.png
4 Si.PBEsol.1 ML.Fd-3m.buildin4.PDF.png
5 Si.PBEsol.1 ML.Fd-3m.buildin5.PDF.png
6 Si.PBEsol.1 ML.Fd-3m.buildin6.PDF.png
7 Si.PBEsol.1 ML.Fd-3m.buildin7.PDF.png
8 Si.PBEsol.1 ML.Fd-3m.buildin8.PDF.png
9 Si.PBEsol.1 ML.Fd-3m.buildin9.PDF.png
10 Si.PBEsol.1 ML.Fd-3m.buildin10.PDF.png
11 Si.PBEsol.1 ML.Fd-3m.buildin11.PDF.png
12 Si.PBEsol.1 ML.Fd-3m.max7.buildin12.PDF.png
13 Si.PBEsol.1 ML.Fd-3m.buildin13.PDF.png
14 Si.PBEsol.1 ML.Fd-3m.buildin14.PDF.png
15 Si.PBEsol.1 ML.Fd-3m.buildin15.PDF.png
16 Si.PBEsol.1 ML.Fd-3m.buildin16.PDF.png
fix_ab1 Si.PBEsol.1 ML.Fd-3m.fix ab1.PDF.png
Phonon Bands and Density of States
Step Phonons
0 Si.PBEsol.1 ML.Fd-3m.max7.buildin0.png
1 Si.PBEsol.1 ML.Fd-3m.buildin1.phonons.png
2 Si.PBEsol.1 ML.Fd-3m.buildin2.phonons.png
3 Si.PBEsol.1 ML.Fd-3m.buildin3.phonons.png
4 Si.PBEsol.1 ML.Fd-3m.buildin4.phonons.png
5 Si.PBEsol.1 ML.Fd-3m.buildin5.phonons.png
6 Si.PBEsol.1 ML.Fd-3m.buildin6.phonons.png
7 Si.PBEsol.1 ML.Fd-3m.buildin7.phonons.png
8 Si.PBEsol.1 ML.Fd-3m.buildin8.phonons.png
9 Si.PBEsol.1 ML.Fd-3m.buildin9.phonons.png
10 Si.PBEsol.1 ML.Fd-3m.buildin10.phonons.png
11 Si.PBEsol.1 ML.Fd-3m.buildin11.phonons.png
12 Si.PBEsol.1 ML.Fd-3m.max7.buildin12.phonons.png
13 Si.PBEsol.1 ML.Fd-3m.buildin13.phonons.png
14 Si.PBEsol.1 ML.Fd-3m.buildin14.phonons.png
15 Si.PBEsol.1 ML.Fd-3m.buildin15.phonons.png
16 Si.PBEsol.1 ML.Fd-3m.buildin16.phonons.png
fix_ab1 Si.PBEsol.1 ML.Fd-3m.fix ab1.phonons.png

Relaxation Procedure

  1. Create slab using copies of bulk structure coordinates
  2. Relax slab using loose total force convergence (~10-3 Ry bohr)
  3. Vary celldm(1) by fixed perentage around loosely relaxed slab and relax each new structure to tighter total force convergence (~10-4 Ry bohr)
  4. Relax the minimum-energy structure from that step to the tightest force convergence (~10-5 Ry bohr)
  5. Vary celldm(3) around the relaxed minimum energy structure and relax the in-plane (x & y) coordinates only
  6. Fit the equation of state to these energies and volumes
Retrieved from "https://williamparker.org/wiki/index.php?title=Silicon_Slab_Structural_Relaxation&oldid=206"