Skip to content

Commit 138477b

Browse files
committed
Added examples for finite temperature exercises.
1 parent 2f816ae commit 138477b

10 files changed

Lines changed: 134 additions & 0 deletions

File tree

Lines changed: 31 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -0,0 +1,31 @@
1+
simid simpcube
2+
ncell 10 10 10 System size
3+
BC P P P Boundary conditions (0=vacuum, P=periodic)
4+
cell 1.00000 0.00000 0.00000
5+
0.00000 1.00000 0.00000
6+
0.00000 0.00000 1.00000
7+
Sym 1 Symmetry of lattice (0 for no, 1 for cubic, 2 for 2d cubic, 3 for hexagonal)
8+
do_prnstruct 1
9+
10+
posfile ./posfile
11+
momfile ./momfile
12+
exchange ./jfile
13+
14+
Initmag 3 Initial config of moments (1=random, 2=cone, 3=spec., 4=file)
15+
16+
ip_mode N
17+
ip_mcanneal 1
18+
5000 300.0 1.00e-16 0.95
19+
20+
mode S
21+
Temp 300.00 K Temperature of the system
22+
hfield 0.00000 0.00000 0.00000 Static H field
23+
24+
damping 0.01 Damping parameter (gamma)
25+
nstep 10000 Number of time-steps
26+
timestep 1.000e-16 s The time step-size for the SDE-solver
27+
28+
plotenergy 1 Sample energies
29+
do_avrg Y Measure averages
30+
do_cumu Y Sample cumulative averages
31+
do_spintemp Y Measure spin temperature
Lines changed: 2 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -0,0 +1,2 @@
1+
1 1 1.0 0.0 0.0 0.80000000000000
2+
1 1 1.0 1.0 0.0 0.50000000000000
Lines changed: 1 addition & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -0,0 +1 @@
1+
1 1 1.00 0.0 0.0 1.0
Lines changed: 1 addition & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -0,0 +1 @@
1+
1 1 0.000000 0.000000 0.000000
Lines changed: 35 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -0,0 +1,35 @@
1+
simid SingleSP
2+
ncell 1 1 1 System size
3+
BC 0 0 0 Boundary conditions (0=vacuum,P=periodic)
4+
cell 0.00000 0.00000 0.00000
5+
0.00000 0.00000 0.00000
6+
0.00000 0.00000 0.00000
7+
Sym 0 Symmetry of lattice (0 for no, 1 for cubic, 2 for 2d cubic, 3 for hexagonal)
8+
do_prnstruct 2 Print lattice structure (0=no, 1=yes, 2=coordinates only)
9+
10+
posfile ./posfile
11+
exchange ./jfile
12+
momfile ./momfile
13+
anisotropy ./kfile
14+
15+
Mensemble 1 Number of samples in ensemble averaging
16+
Initmag 3 (1=random, 2=cone, 3=spec., 4=file)
17+
18+
ip_mode N Initial phase parameters
19+
20+
mode S S=SD, M=MC
21+
temp 5.00 Measurement phase parameters
22+
damping 0.50000 --
23+
Nstep 150000 --
24+
timestep 1.000e-15 --
25+
26+
do_avrg Y Measure averages
27+
avrg_step 100
28+
29+
do_tottraj Y Measure moments
30+
tottraj_step 10000
31+
tottraj_buff 10 time step, buffer size
32+
33+
do_cumu Y
34+
35+
real_time_measure Y
Lines changed: 1 addition & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -0,0 +1 @@
1+
1 1 0.0 0.0 1.0 0.0000
Lines changed: 1 addition & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -0,0 +1 @@
1+
1 1 -0.100 0.0 0.0 0.0 1.0 0.0
Lines changed: 1 addition & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -0,0 +1 @@
1+
1 1 1.00000 0.00000 0.0000 1.0000
Lines changed: 1 addition & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -0,0 +1 @@
1+
1 1 0.0 0.0 0.0

content/finitetemp/finitetemp.rst

Lines changed: 60 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -1,2 +1,62 @@
11
Finite temperatures
22
===================
3+
4+
5+
Statistics
6+
----------
7+
In this exercise we will investigate how statistics affect simulated measurables.
8+
9+
A single spin with an uniaxial anisotropy has a bi-stable, Ising like, magnetic state. At finite temperatures the stability of the magnetic state is not finite
10+
but follows an exponential (Arrhenius) relaxation behaviour. As seen in the lecture, ensemble averaging can be crucial for the analysis of such systems.
11+
12+
* Investigate the amount of statistics that is needed to say something relevant about the life time of the magnetic state of the system.
13+
14+
* Does the need of statistics change with system parameters? (temperature, anisotropy, external field)
15+
16+
* Extra: Can you fit the relaxation behaviour to an `Arrhenius function <https://en.wikipedia.org/wiki/Arrhenius_equation>`_?
17+
18+
You can do a similar analysis for a finite 1d-chain by either modifying the single spin example, or
19+
starting from the `SimpleSystems/HeisChain <https://github.com/UppASD/UppASD/tree/master/examples/SimpleSystems/HeisChain>`_ example.
20+
21+
* Is there a difference by performing ensemble averaging compared to just increasing the system size?
22+
23+
* Does the exchange interaction magnitude affect the stability of the spin chains?
24+
25+
An accessible article for those interested in spin chains and statistics can be found here: `A. Vindigni Inorganica Chimica Acta, 361 3731 (2008) <https://www.sciencedirect.com/science/article/abs/pii/S0020169308001588>`_.
26+
27+
28+
29+
Thermalization
30+
--------------
31+
In this exercise the thermalization rates in spin simulations will be investigated.
32+
33+
As mentioned in the lecture, thermalising the system before performing measurements is crucial for ensuring relevant results.
34+
Here we will investigate this for a simple cubic model system.
35+
36+
The initial ``inpsd.dat`` file looks as follows
37+
38+
.. literalinclude:: SimpleCubic/inpsd.dat
39+
40+
and the almost trivial ``posfile`` and ``momfile`` are written as
41+
42+
.. literalinclude:: SimpleCubic/posfile
43+
.. literalinclude:: SimpleCubic/momfile
44+
45+
The ``jfile``, that will be changed during the exercise initially can look like
46+
47+
.. literalinclude:: SimpleCubic/jfile
48+
49+
i.e. including nearest and next-nearest neighbours on the cubic lattice. Notice that since ``sym 1`` is given in ``inpsd.dat``, the ``jfile`` can be kept to a minimum of two lines.
50+
51+
* Starting with the inputs as defined above, vary the simulation method and damping (where applicable) to investigate the thermalization rate of the system.
52+
53+
* Is the thermalization faster when going from low to high temperatures or vice versa? Anything particular happening around Tc?
54+
55+
* Change the sign of the next-nearest neighbour and redo the study. Is the magnetization a good measurable for determining the thermalization now?
56+
57+
Phase diagrams
58+
--------------
59+
60+
61+
Minimization
62+
------------

0 commit comments

Comments
 (0)