exercises:2016_ethz_mmm:t_melting
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exercises:2016_ethz_mmm:t_melting [2016/04/07 15:53] – yakutovich | exercises:2016_ethz_mmm:t_melting [2016/04/08 10:12] – dpasserone | ||
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- | In this exercise, we will use a slab geometry (without vacuum region, so without a surface) with full periodic boundary conditions to study the melting behavior of copper. | + | In this exercise, we will use a slab geometry (without vacuum region, so without a surface) with full periodic boundary conditions to study the melting behavior of nobel gases. |
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- | | + | Before you run any simulations you should do the following things: |
+ | |||
+ | | ||
+ | * Prepare the simulation cell and fulfill it with the atoms of chosen gas. | ||
+ | |||
+ | To do the last step you can use the template provided in the exercise folder (111_unit.xyz). The file contains positions of dummy atoms (named with X) in the unit cell oriented along [111] axis. All the positions are given in the units of first neighbor distance. Therefore you should rescale the unit cell using the correct first neighbor distance for your nobel gas and change atom names from X to the one you have chosen. Use the following command to do it (FND and ELEMENT must be changed by approximate first neighborg distance and element type respectively): | ||
+ | |||
+ | <code bash> | ||
+ | you@eulerX exercise_5.1$ m_xyzrescale FND < 111_unit.xyz | sed ' | ||
+ | </ | ||
+ | <note tip> | ||
+ | * In the Lennard-Jones potential parameter σ is directly related to the minimum energy distance between two atoms. What is this relationship? | ||
+ | * What is the physical meaning of the parameter ε in the Lennard-Jones potential? | ||
+ | * What is the cohesive energy? How it can be related to the ε? Remember in the FCC structure one atom is surrounded by 12 neighbours. | ||
+ | * Melting temperature of Lennard-Jones system is about 1/12 of cohesive energy. Try to estimate it, because this estimation will be used later | ||
+ | </ | ||
+ | |||
+ | Open the file cell.inp and specify all the missing settings indicated as X. Unit cell parameters will be given to you in the second line of a freshly created file ELEMENT_unit.xyz. | ||
+ | |||
+ | <code bash> | ||
+ | you@eulerX exercise_5.1$ cp2k.popt -i cell.inp -o cell.out | ||
+ | </ | ||
+ | |||
+ | <note tip> | ||
+ | * Repeat the simulation with a larger cutoff. How does the cohesive energy per atom change? Why? How does the equilibrium lattice parameter change? Why? | ||
+ | </ | ||
+ | |||
+ | <note important> | ||
+ | Pay attention at the following line in the cp2k input file: | ||
+ | |||
+ | MULTIPLE_UNIT_CELL 4 2 2 | ||
+ | |||
+ | This means that: | ||
+ | * The initial geometry will be larger then the provided one by factors of 2, 2, and 4 in X, Y and Z directions respectively | ||
+ | * There are two such lines in the input file, and both are necessary. | ||
+ | </ | ||
+ | |||
+ | |||
+ | This run should not take too much time, because you should have provided | ||
+ | <code bash> | ||
+ | you@eulerX exercise_5.1$ tail -n 98 opt_cell-pos-1.xyz > ./ | ||
+ | </ | ||
+ | For the next simulation you will need the file called half.inp. Open it and again provide all the necessary parameters. Note, that unit cell for this run can be found in the file opt_cell-1.restart (section CELL) | ||
+ | |||
+ | |||
+ | Now, run the simulation, that should melt your system: | ||
<code bash> | <code bash> | ||
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- | It is a 3000 step molecular dynamics. While it is running you can complete the first assignments. | + | It is a 10000 step molecular dynamics. While it is running you can complete the folowing |
<note tip> | <note tip> | ||
- | - Take a look at the file 111.xyz with vmd. Visualize it on the screen, and try to reproduce the figure similar to the one on the last slide of the lectures of today. Include the pbc box, create a representation with vdw, periodic images, rotate the sample, etc. Produce a snapshot and include the file in your assignment. | + | - Take a look at the file ELEMENT_opt_unit.xyz with vmd. Visualize it on the screen, and try to reproduce the figure similar to the one on the last slide of the lectures of today. Include the pbc box, create a representation with vdw, periodic images, rotate the sample, etc. Produce a snapshot and include the file in your assignment. |
- Take a look at the half.inp file. How is the temperature controlled? Are all particles moving? Why? Which are the relevant sections for MD? Which kind of MD is it? | - Take a look at the half.inp file. How is the temperature controlled? Are all particles moving? Why? Which are the relevant sections for MD? Which kind of MD is it? | ||
- Plot the -growing- half*ener file with gnuplot. How is temperature changing? Is there a conserved quantity? | - Plot the -growing- half*ener file with gnuplot. How is temperature changing? Is there a conserved quantity? | ||
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- | * Now, starting from the restart of this simulation, we equilibrate the system in nve, and we move all particles: | + | |
+ | Now, starting from the restart of this simulation, we equilibrate the system in nve, and we move all particles. But again some parameters needs to be specified in the file nve.inp. Use the simulation cell from the file half-1.restart. Also file with coordinates (X_init_nve.xyz) needs to be created. Use the coordinates from the last frame of the previous run. | ||
+ | |||
+ | And run the simulations: | ||
<code bash> | <code bash> | ||
- | you@eulerX exercise_5.1$ bsub cp2k.popt -i 1400nve.inp -o 1400nve.out | + | you@eulerX exercise_5.1$ bsub cp2k.popt -i nve.inp -o nve.out |
</ | </ | ||
The resulting configuration (check) will be an equilibrated system (which profile?). | The resulting configuration (check) will be an equilibrated system (which profile?). | ||
- | Now we have a file called "1400nve-1.restart" | + | Now we have a file called "nve-1.restart" |
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===== SIMULATIONS AT DIFFERENT TOTAL ENERGIES FOR DETERMINING THE MELTING TEMPERATURE ===== | ===== SIMULATIONS AT DIFFERENT TOTAL ENERGIES FOR DETERMINING THE MELTING TEMPERATURE ===== | ||
- | As explained in the class, we will run NPE (that is, constant energies but variable cell) simulations at energies which are above and below the supposed " | + | As explained in the class, we should |
+ | in this case. | ||
**THE TEMPERATURE WILL NOT BE CONTROLLED DURING THE RUN** | **THE TEMPERATURE WILL NOT BE CONTROLLED DURING THE RUN** | ||
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- | * Copy the files TEMPnpe.init.inp and TEMPnpe.inp into 1300npe.init.inp and 1300npe.inp (for T=1300) and then edit them in the appropriate points: PROJECT name, INITIAL temperature and RESTART filename. | + | * Copy the files TEMPnve.init.inp and TEMPnve.inp into 100nve.init.inp and 100nve.inp (for T=100) and then edit them in the appropriate points: PROJECT name, INITIAL temperature and RESTART filename |
- | * Run the first simulation: bsub cp2k.popt -i 1300npe.init.inp | + | * Run the first simulation: bsub cp2k.popt -i 100nve.init.inp |
- | * Run the second simulation: bsub cp2k.popt -i 1300npe.inp > 1300npe.out | + | * Run the second simulation: bsub cp2k.popt -i 100nve.inp > 100nve.out |
* Observe the temperature and the z profile. Can you find the melting temperature? | * Observe the temperature and the z profile. Can you find the melting temperature? | ||
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<note tip> | <note tip> | ||
- | * What is the melting temperature of copper | + | * What is the melting temperature of the noble gas that you have chosen? |
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exercises/2016_ethz_mmm/t_melting.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1