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Updated Si and NaCl examples

This commit is contained in:
Atsushi Togo 2020-05-21 17:02:09 +09:00
parent 19f6776a17
commit 82bf894f3b
17 changed files with 395 additions and 160 deletions
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381
doc/examples.rst
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@ -38,10 +38,13 @@ Si
| |_) | | | | (_) | | | | (_) || |_) | |_| |
| .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, |
|_| |_| |___/
2.7.0
0.9.4
counter (file index): 1 (1)
Python version 3.7.6
Spglib version 1.14.1
Displacements were read from "phonopy_disp.yaml".
counter (file index): 1
FORCE_SETS has been created.
_
___ _ __ __| |
@ -49,7 +52,6 @@ Si
| __/ | | | (_| |
\___|_| |_|\__,_|
where ``vasprun.xml`` is the VASP output.
DOS
@ -64,15 +66,40 @@ DOS
| |_) | | | | (_) | | | | (_) || |_) | |_| |
| .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, |
|_| |_| |___/
2.7.0
0.9.4
Python version 3.7.6
Spglib version 1.14.1
Crystal structure was read from "phonopy_disp.yaml".
Unit of length: angstrom
Mesh sampling mode
Settings:
Sampling mesh: [31 31 31]
Supercell: [2 2 2]
Spacegroup: Fd -3 m (227)
Number of irreducible q-points: 816
...
Sampling mesh: [31 31 31]
Supercell: [2 2 2]
Primitive matrix:
[1. 0. 0.]
[0. 1. 0.]
[0. 0. 1.]
Spacegroup: Fd-3m (227)
Use -v option to watch primitive cell, unit cell, and supercell structures.
Force sets were not found in "phonopy_disp.yaml".
Forces and displacements were read from "FORCE_SETS".
Computing force constants...
Max drift of force constants: -0.000001 (yy) -0.000001 (yy)
Mesh numbers: [31 31 31]
Number of irreducible q-points on sampling mesh: 816/29791
Calculating phonons on sampling mesh...
Calculating DOS...
Summary of calculation was written in "phonopy.yaml".
_
___ _ __ __| |
/ _ \ '_ \ / _` |
| __/ | | | (_| |
\___|_| |_|\__,_|
.. |Si-DOS| image:: Si-DOS.png
:width: 50%
@ -86,34 +113,52 @@ Thermal properties
::
% phonopy -t -p mesh.conf
_
_ __ | |__ ___ _ __ ___ _ __ _ _
| '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | |
| |_) | | | | (_) | | | | (_) || |_) | |_| |
| .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, |
|_| |_| |___/
2.7.0
0.9.4
Python version 3.7.6
Spglib version 1.14.1
Crystal structure was read from "phonopy_disp.yaml".
Unit of length: angstrom
Mesh sampling mode
Settings:
Sampling mesh: [31 31 31]
Supercell: [2 2 2]
Spacegroup: Fd -3 m (227)
Number of irreducible q-points: 816
# T [K] F [kJ/mol] S [J/K/mol] C_v [J/K/mol]
0.000 11.7110491 0.0000000 0.0000000
10.000 11.7110005 0.0207133 0.0652014
20.000 11.7101707 0.1826665 0.5801980
30.000 11.7063149 0.6494417 1.9566658
40.000 11.6959681 1.4755146 3.9391312
50.000 11.6758627 2.5838025 6.0729958
60.000 11.6436850 3.8753235 8.1398560
70.000 11.5979859 5.2789839 10.1081936
80.000 11.5378707 6.7536680 12.0151390
90.000 11.4627491 8.2777066 13.8988294
100.000 11.3721917 9.8393077 15.7763729
...
Sampling mesh: [31 31 31]
Supercell: [2 2 2]
Primitive matrix:
[1. 0. 0.]
[0. 1. 0.]
[0. 0. 1.]
Spacegroup: Fd-3m (227)
Use -v option to watch primitive cell, unit cell, and supercell structures.
Force sets were not found in "phonopy_disp.yaml".
Forces and displacements were read from "FORCE_SETS".
Computing force constants...
Max drift of force constants: -0.000001 (yy) -0.000001 (yy)
Mesh numbers: [31 31 31]
Number of irreducible q-points on sampling mesh: 816/29791
Calculating phonons on sampling mesh...
Calculating thermal properties...
# T [K] F [kJ/mol] S [J/K/mol] C_v [J/K/mol] E [kJ/mol]
0.000 11.7110491 0.0000000 0.0000000 11.7110491
10.000 11.7110004 0.0207133 0.0652014 11.7112076
20.000 11.7101706 0.1826665 0.5801980 11.7138239
30.000 11.7063148 0.6494417 1.9566658 11.7257980
40.000 11.6959680 1.4755146 3.9391312 11.7549886
50.000 11.6758626 2.5838026 6.0729959 11.8050528
60.000 11.6436849 3.8753235 8.1398561 11.8762043
70.000 11.5979858 5.2789840 10.1081937 11.9675147
80.000 11.5378706 6.7536681 12.0151391 12.0781640
90.000 11.4627490 8.2777067 13.8988296 12.2077426
100.000 11.3721917 9.8393078 15.7763730 12.3561224
...
.. |Si-props| image:: Si-props.png
@ -136,22 +181,40 @@ Band structure
| |_) | | | | (_) | | | | (_) || |_) | |_| |
| .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, |
|_| |_| |___/
2.7.0
0.9.1.4
Python version 3.7.6
Spglib version 1.14.1
Crystal structure was read from "phonopy_disp.yaml".
Unit of length: angstrom
Band structure mode
Settings:
Supercell: [2 2 2]
Primitive axis:
[ 0. 0.5 0.5]
[ 0.5 0. 0.5]
[ 0.5 0.5 0. ]
Spacegroup: Fm -3 m (225)
Paths in reciprocal reduced coordinates:
[ 0.00 0.00 0.00] --> [ 0.50 0.00 0.00]
[ 0.50 0.00 0.00] --> [ 0.50 0.50 0.00]
[ 0.50 0.50 0.00] --> [-0.00 -0.00 0.00]
[ 0.00 0.00 0.00] --> [ 0.50 0.50 0.50]
...
Supercell: [2 2 2]
Primitive matrix (Auto):
[0. 0.5 0.5]
[0.5 0. 0.5]
[0.5 0.5 0. ]
Spacegroup: Fm-3m (225)
Use -v option to watch primitive cell, unit cell, and supercell structures.
Force sets were not found in "phonopy_disp.yaml".
Forces and displacements were read from "FORCE_SETS".
Computing force constants...
Max drift of force constants: 0.040159 (xx) 0.000009 (xx)
Reciprocal space paths in reduced coordinates:
[ 0.000 0.000 0.000] --> [ 0.500 0.000 0.000]
[ 0.500 0.000 0.000] --> [ 0.500 0.500 0.000]
[ 0.500 0.500 0.000] --> [ 0.000 0.000 0.000]
[ 0.000 0.000 0.000] --> [ 0.500 0.500 0.500]
Summary of calculation was written in "phonopy.yaml".
_
___ _ __ __| |
/ _ \ '_ \ / _` |
| __/ | | | (_| |
\___|_| |_|\__,_|
.. |NaCl-band| image:: NaCl-band.png
:width: 50%
@ -172,31 +235,47 @@ This requires to prepare BORN file.
| |_) | | | | (_) | | | | (_) || |_) | |_| |
| .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, |
|_| |_| |___/
1.13.0
2.7.0
Python version 2.7.14
Spglib version 1.10.3
Python version 3.7.6
Spglib version 1.14.1
Crystal structure was read from "phonopy_disp.yaml".
Unit of length: angstrom
Band structure mode
Settings:
Non-analytical term correction (NAC): on
Supercell: [2 2 2]
Primitive axis:
[ 0. 0.5 0.5]
[ 0.5 0. 0.5]
[ 0.5 0.5 0. ]
Primitive matrix (Auto):
[0. 0.5 0.5]
[0.5 0. 0.5]
[0.5 0.5 0. ]
Spacegroup: Fm-3m (225)
Use -v option to watch primitive cell, unit cell, and supercell structures.
Force sets were not found in "phonopy_disp.yaml".
Forces and displacements were read from "FORCE_SETS".
Computing force constants...
max drift of force constants: 0.040159 (zz) 0.000009 (zz)
Max drift of force constants: 0.040159 (xx) 0.000009 (xx)
NAC parameters were not found in "phonopy_disp.yaml".
NAC parameters were read from "BORN".
Use NAC by Gonze et al (no real space sum in current implementation)
PRB 50, 13035(R) (1994), PRB 55, 10355 (1997)
G-cutoff distance: 1.16, Number of G-points: 307, Lambda: 0.19
Reciprocal space paths in reduced coordinates:
[ 0.00 0.00 0.00] --> [ 0.50 0.00 0.00]
[ 0.50 0.00 0.00] --> [ 0.50 0.50 0.00]
[ 0.50 0.50 0.00] --> [-0.00 -0.00 0.00]
[ 0.00 0.00 0.00] --> [ 0.50 0.50 0.50]
NAC by Gonze et al., PRB 50, 13035(R) (1994), PRB 55, 10355 (1997):
G-cutoff distance: 1.16
Number of G-points: 307
Lambda: 0.19
...
[ 0.000 0.000 0.000] --> [ 0.500 0.000 0.000]
[ 0.500 0.000 0.000] --> [ 0.500 0.500 0.000]
[ 0.500 0.500 0.000] --> [ 0.000 0.000 0.000]
[ 0.000 0.000 0.000] --> [ 0.500 0.500 0.500]
Summary of calculation was written in "phonopy.yaml".
_
___ _ __ __| |
/ _ \ '_ \ / _` |
| __/ | | | (_| |
\___|_| |_|\__,_|
.. |NaCl-band-NAC| image:: NaCl-band-NAC.png
:width: 50%
@ -218,24 +297,40 @@ PDOS
| |_) | | | | (_) | | | | (_) || |_) | |_| |
| .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, |
|_| |_| |___/
1.13.0
2.7.0
Python version 2.7.14
Spglib version 1.10.3
Python version 3.7.6
Spglib version 1.14.1
Crystal structure was read from "phonopy_disp.yaml".
Unit of length: angstrom
Mesh sampling mode
Settings:
Sampling mesh: [41 41 41]
Supercell: [2 2 2]
Primitive axis:
[ 0. 0.5 0.5]
[ 0.5 0. 0.5]
[ 0.5 0.5 0. ]
Primitive matrix (Auto):
[0. 0.5 0.5]
[0.5 0. 0.5]
[0.5 0.5 0. ]
Spacegroup: Fm-3m (225)
Use -v option to watch primitive cell, unit cell, and supercell structures.
Force sets were not found in "phonopy_disp.yaml".
Forces and displacements were read from "FORCE_SETS".
Computing force constants...
max drift of force constants: 0.040159 (zz) 0.000009 (zz)
Max drift of force constants: 0.040159 (xx) 0.000009 (xx)
Mesh numbers: [41 41 41]
Number of q-points on sampling mesh: 68921
Calculating phonons on sampling mesh...
...
Calculating projected DOS...
Summary of calculation was written in "phonopy.yaml".
_
___ _ __ __| |
/ _ \ '_ \ / _` |
| __/ | | | (_| |
\___|_| |_|\__,_|
.. |NaCl-PDOS| image:: NaCl-PDOS.png
:width: 50%
@ -249,83 +344,59 @@ region close to :math:`\Gamma` point.
::
% phonopy --nac -p pdos.conf
_
_ __ | |__ ___ _ __ ___ _ __ _ _
| '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | |
| |_) | | | | (_) | | | | (_) || |_) | |_| |
| .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, |
|_| |_| |___/
1.13.0
_
_ __ | |__ ___ _ __ ___ _ __ _ _
| '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | |
| |_) | | | | (_) | | | | (_) || |_) | |_| |
| .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, |
|_| |_| |___/
2.7.0
Python version 2.7.14
Spglib version 1.10.3
Python version 3.7.6
Spglib version 1.14.1
Crystal structure was read from "phonopy_disp.yaml".
Unit of length: angstrom
Mesh sampling mode
Settings:
Non-analytical term correction (NAC): on
Sampling mesh: [41 41 41]
Supercell: [2 2 2]
Primitive axis:
[ 0. 0.5 0.5]
[ 0.5 0. 0.5]
[ 0.5 0.5 0. ]
Primitive matrix (Auto):
[0. 0.5 0.5]
[0.5 0. 0.5]
[0.5 0.5 0. ]
Spacegroup: Fm-3m (225)
Use -v option to watch primitive cell, unit cell, and supercell structures.
Force sets were not found in "phonopy_disp.yaml".
Forces and displacements were read from "FORCE_SETS".
Computing force constants...
max drift of force constants: 0.040159 (zz) 0.000009 (zz)
Max drift of force constants: 0.040159 (xx) 0.000009 (xx)
NAC parameters were not found in "phonopy_disp.yaml".
NAC parameters were read from "BORN".
Use NAC by Gonze et al (no real space sum in current implementation)
PRB 50, 13035(R) (1994), PRB 55, 10355 (1997)
G-cutoff distance: 1.16, Number of G-points: 307, Lambda: 0.19
Mesh numbers: [41 41 41]
Number of q-points on sampling mesh: 68921
Calculating phonons on sampling mesh...
NAC by Gonze et al., PRB 50, 13035(R) (1994), PRB 55, 10355 (1997):
G-cutoff distance: 1.16
Number of G-points: 307
Lambda: 0.19
...
Calculating projected DOS...
Summary of calculation was written in "phonopy.yaml".
_
___ _ __ __| |
/ _ \ '_ \ / _` |
| __/ | | | (_| |
\___|_| |_|\__,_|
.. |NaCl-PDOS-nac| image:: NaCl-PDOS-nac.png
:width: 50%
|NaCl-PDOS-nac|
The above examples use a smearing method to calculate DOS. A linear
tetrahedron method can be also chosen. The obtained DOS shows sharper
profile than that given by the smearing method.
::
% phonopy pdos.conf --nac --thm -p
_
_ __ | |__ ___ _ __ ___ _ __ _ _
| '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | |
| |_) | | | | (_) | | | | (_) || |_) | |_| |
| .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, |
|_| |_| |___/
1.13.0
Python version 2.7.14
Spglib version 1.10.3
Mesh sampling mode
Settings:
Non-analytical term correction (NAC): on
Sampling mesh: [41 41 41]
Supercell: [2 2 2]
Primitive axis:
[ 0. 0.5 0.5]
[ 0.5 0. 0.5]
[ 0.5 0.5 0. ]
Spacegroup: Fm-3m (225)
Computing force constants...
max drift of force constants: 0.040159 (zz) 0.000009 (zz)
Number of q-points on sampling mesh: 68921
Calculating phonons on sampling mesh...
NAC by Gonze et al., PRB 50, 13035(R) (1994), PRB 55, 10355 (1997):
G-cutoff distance: 1.16
Number of G-points: 307
Lambda: 0.19
...
.. |NaCl-PDOS-thm-nac| image:: NaCl-PDOS-thm-nac.png
:width: 50%
|NaCl-PDOS-thm-nac|
Plot band structure and DOS at once
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
@ -334,41 +405,59 @@ Band structure and DOS or PDOS can be plotted on one figure together by
::
% phonopy band-pdos.conf --nac --thm -p
% phonopy band-pdos.conf --nac -p
_
_ __ | |__ ___ _ __ ___ _ __ _ _
| '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | |
| |_) | | | | (_) | | | | (_) || |_) | |_| |
| .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, |
|_| |_| |___/
1.13.0
2.7.0
Python version 2.7.14
Spglib version 1.10.3
Python version 3.7.6
Spglib version 1.14.1
Crystal structure was read from "phonopy_disp.yaml".
Unit of length: angstrom
Band structure and mesh sampling mode
Settings:
Non-analytical term correction (NAC): on
Sampling mesh: [41 41 41]
Supercell: [2 2 2]
Primitive axis:
[ 0. 0.5 0.5]
[ 0.5 0. 0.5]
[ 0.5 0.5 0. ]
Primitive matrix (Auto):
[0. 0.5 0.5]
[0.5 0. 0.5]
[0.5 0.5 0. ]
Spacegroup: Fm-3m (225)
Use -v option to watch primitive cell, unit cell, and supercell structures.
Force sets were not found in "phonopy_disp.yaml".
Forces and displacements were read from "FORCE_SETS".
Computing force constants...
max drift of force constants: 0.040159 (zz) 0.000009 (zz)
Max drift of force constants: 0.040159 (xx) 0.000009 (xx)
NAC parameters were not found in "phonopy_disp.yaml".
NAC parameters were read from "BORN".
Use NAC by Gonze et al (no real space sum in current implementation)
PRB 50, 13035(R) (1994), PRB 55, 10355 (1997)
G-cutoff distance: 1.16, Number of G-points: 307, Lambda: 0.19
Reciprocal space paths in reduced coordinates:
[ 0.00 0.00 0.00] --> [ 0.50 0.00 0.00]
[ 0.50 0.00 0.00] --> [ 0.50 0.50 0.00]
[ 0.50 0.50 0.00] --> [-0.00 -0.00 0.00]
[ 0.00 0.00 0.00] --> [ 0.50 0.50 0.50]
NAC by Gonze et al., PRB 50, 13035(R) (1994), PRB 55, 10355 (1997):
G-cutoff distance: 1.16
Number of G-points: 307
Lambda: 0.19
[ 0.000 0.000 0.000] --> [ 0.500 0.000 0.000]
[ 0.500 0.000 0.000] --> [ 0.500 0.500 0.000]
[ 0.500 0.500 0.000] --> [ 0.000 0.000 0.000]
[ 0.000 0.000 0.000] --> [ 0.500 0.500 0.500]
Mesh numbers: [41 41 41]
Number of q-points on sampling mesh: 68921
Calculating phonons on sampling mesh...
...
Calculating projected DOS...
Summary of calculation was written in "phonopy.yaml".
_
___ _ __ __| |
/ _ \ '_ \ / _` |
| __/ | | | (_| |
\___|_| |_|\__,_|
.. |NaCl-band-PDOS-NAC| image:: NaCl-band-PDOS-NAC.png
:width: 50%

0
example/NaCl/POSCAR → example/NaCl/POSCAR-unitcell
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8
example/NaCl/README
View File

@ -1,6 +1,10 @@
NaCl example. Details are presented on the phonopy document at http://phonopy.github.io/phonopy/examples.html.
NaCl example. Details are presented on the phonopy document at http://phonopy.github.io/phonopy/examples.html. Shortly the usage is shown here, too.
Shortly the usage is shown here, too. FORSE_SETS is obtained by
The supercells with displacements were created by
% phonopy -d --dim 2 2 2 --pa auto -c POSCAR-unitcell
FORSE_SETS is obtained by
% phonopy -f vasprun.xml-001 vasprun.xml-002

2
example/NaCl/band-pdos.conf
View File

@ -1,5 +1,5 @@
DIM = 2 2 2
PRIMITIVE_AXIS = 0.0 0.5 0.5 0.5 0.0 0.5 0.5 0.5 0.0
PRIMITIVE_AXIS = AUTO
BAND = 0.0 0.0 0.0 0.5 0.0 0.0 0.5 0.5 0.0 0.0 0.0 0.0 0.5 0.5 0.5
MP = 41 41 41
PDOS = 1, 2

2
example/NaCl/band.conf
View File

@ -1,3 +1,3 @@
DIM = 2 2 2
PRIMITIVE_AXIS = 0.0 0.5 0.5 0.5 0.0 0.5 0.5 0.5 0.0
PRIMITIVE_AXIS = AUTO
BAND = 0.0 0.0 0.0 0.5 0.0 0.0 0.5 0.5 0.0 0.0 0.0 0.0 0.5 0.5 0.5

2
example/NaCl/pdos.conf
View File

@ -1,4 +1,4 @@
DIM = 2 2 2
MP = 41 41 41
PRIMITIVE_AXIS = 0 1/2 1/2 1/2 0 1/2 1/2 1/2 0
PRIMITIVE_AXIS = AUTO
PDOS = 1, 2

0
example/Si/POSCAR → example/Si/POSCAR-unitcell
View File

15
example/Si/README Normal file
View File

@ -0,0 +1,15 @@
To create supercell(s) with displacement(s):
% phonopy -d --dim 2 2 2 --pa auto -c POSCAR-unitcell
For this example, only one displaced supercell is made. Running VASP with this displaced supercell, vasprun.xml is obtained. To create FORCE_SETS that is the phonopy's default dataset to calculate force constants by
% phonopy -f vasprun.xml
To draw DOS,
% phonopy -p mesh.conf
To calculate thermal properties
% phonopy -p -t mesh.conf

9
example/Si/disp.yaml
View File

@ -1,9 +0,0 @@
natom: 16
lattice:
- [ 0.0000000000, 5.4661988438, 5.4661988438 ]
- [ 5.4661988438, 0.0000000000, 5.4661988438 ]
- [ 5.4661988438, 5.4661988438, 0.0000000000 ]
displacements:
- atom: 1
displacement:
[ 0.0000000000000000, 0.0070710678118655, 0.0070710678118655 ]

136
example/Si/phonopy_disp.yaml Normal file
View File

@ -0,0 +1,136 @@
phonopy:
version: 2.7.0
frequency_unit_conversion_factor: 15.633302
symmetry_tolerance: 1.00000e-05
configuration:
create_displacements: ".true."
primitive_axes: "auto"
dim: "2 2 2"
physical_unit:
atomic_mass: "AMU"
length: "angstrom"
force_constants: "eV/angstrom^2"
space_group:
type: "Fd-3m"
number: 227
Hall_symbol: "F 4d 2 3 -1d"
primitive_matrix:
- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]
- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]
- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]
supercell_matrix:
- [ 2, 0, 0 ]
- [ 0, 2, 0 ]
- [ 0, 0, 2 ]
primitive_cell:
lattice:
- [ 0.000000000000000, 2.733099421887392, 2.733099421887392 ] # a
- [ 2.733099421887392, 0.000000000000000, 2.733099421887392 ] # b
- [ 2.733099421887392, 2.733099421887392, 0.000000000000000 ] # c
points:
- symbol: Si # 1
coordinates: [ 0.875000000000000, 0.875000000000000, 0.875000000000000 ]
mass: 28.085500
- symbol: Si # 2
coordinates: [ 0.125000000000000, 0.125000000000000, 0.125000000000000 ]
mass: 28.085500
reciprocal_lattice: # without 2pi
- [ -0.182942485002875, 0.182942485002875, 0.182942485002875 ] # a*
- [ 0.182942485002875, -0.182942485002875, 0.182942485002875 ] # b*
- [ 0.182942485002875, 0.182942485002875, -0.182942485002875 ] # c*
unit_cell:
lattice:
- [ 0.000000000000000, 2.733099421887393, 2.733099421887393 ] # a
- [ 2.733099421887393, 0.000000000000000, 2.733099421887393 ] # b
- [ 2.733099421887393, 2.733099421887393, 0.000000000000000 ] # c
points:
- symbol: Si # 1
coordinates: [ 0.875000000000000, 0.875000000000000, 0.875000000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 2
coordinates: [ 0.125000000000000, 0.125000000000000, 0.125000000000000 ]
mass: 28.085500
reduced_to: 2
supercell:
lattice:
- [ 0.000000000000000, 5.466198843774785, 5.466198843774785 ] # a
- [ 5.466198843774785, 0.000000000000000, 5.466198843774785 ] # b
- [ 5.466198843774785, 5.466198843774785, 0.000000000000000 ] # c
points:
- symbol: Si # 1
coordinates: [ 0.437500000000000, 0.437500000000000, 0.437500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 2
coordinates: [ 0.937500000000000, 0.437500000000000, 0.437500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 3
coordinates: [ 0.437500000000000, 0.937500000000000, 0.437500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 4
coordinates: [ 0.937500000000000, 0.937500000000000, 0.437500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 5
coordinates: [ 0.437500000000000, 0.437500000000000, 0.937500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 6
coordinates: [ 0.937500000000000, 0.437500000000000, 0.937500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 7
coordinates: [ 0.437500000000000, 0.937500000000000, 0.937500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 8
coordinates: [ 0.937500000000000, 0.937500000000000, 0.937500000000000 ]
mass: 28.085500
reduced_to: 1
- symbol: Si # 9
coordinates: [ 0.062500000000000, 0.062500000000000, 0.062500000000000 ]
mass: 28.085500
reduced_to: 9
- symbol: Si # 10
coordinates: [ 0.562500000000000, 0.062500000000000, 0.062500000000000 ]
mass: 28.085500
reduced_to: 9
- symbol: Si # 11
coordinates: [ 0.062500000000000, 0.562500000000000, 0.062500000000000 ]
mass: 28.085500
reduced_to: 9
- symbol: Si # 12
coordinates: [ 0.562500000000000, 0.562500000000000, 0.062500000000000 ]
mass: 28.085500
reduced_to: 9
- symbol: Si # 13
coordinates: [ 0.062500000000000, 0.062500000000000, 0.562500000000000 ]
mass: 28.085500
reduced_to: 9
- symbol: Si # 14
coordinates: [ 0.562500000000000, 0.062500000000000, 0.562500000000000 ]
mass: 28.085500
reduced_to: 9
- symbol: Si # 15
coordinates: [ 0.062500000000000, 0.562500000000000, 0.562500000000000 ]
mass: 28.085500
reduced_to: 9
- symbol: Si # 16
coordinates: [ 0.562500000000000, 0.562500000000000, 0.562500000000000 ]
mass: 28.085500
reduced_to: 9
displacements:
- atom: 1
displacement:
[ 0.0000000000000000, 0.0070710678118655, 0.0070710678118655 ]