exercises:2016_ethz_mmm:surface_au
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exercises:2016_ethz_mmm:surface_au [2016/03/10 09:52] – yakutovich | exercises:2016_ethz_mmm:surface_au [2016/03/11 11:02] – yakutovich | ||
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In this exercise, we will build three small slabs based on the following figures; the cell is an **orthorombic** cell with repetition along z. | In this exercise, we will build three small slabs based on the following figures; the cell is an **orthorombic** cell with repetition along z. | ||
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Figure out what is (in nearest neighbor units) the length of the three vectors Lx, Ly, Lz for the three high-symmetry surfaces. | Figure out what is (in nearest neighbor units) the length of the three vectors Lx, Ly, Lz for the three high-symmetry surfaces. | ||
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you@eulerxx $ m_lattice LX LY LZ NX NY NZ < 111.unit | m_xyzrescale D | m_xyzrefold 1 1 1 | m_xyzcenter 1 1 1 | m_xyzsort | you@eulerxx $ m_lattice LX LY LZ NX NY NZ < 111.unit | m_xyzrescale D | m_xyzrefold 1 1 1 | m_xyzcenter 1 1 1 | m_xyzsort | ||
</ | </ | ||
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+ | Substitute the LX LY LZ NX NY NZ and D by their appropriate values. As a result of the command execution you will obtain several slab structures. Open them with a text editor and get the unit cell parameters from the second line of each XYZ file. Use this parameters in the ABC section of the *inp files. Do not forget to **ADD SOME VACUUM IN THE Z DIRECTION**. Check with vmd that the cell is OK. | ||
<note important> | <note important> | ||
- | Substitute the LX LY LZ (but **ADD SOME VACUUM IN THE Z DIRECTION**) in the **ABC** section of the *inp files. | + | |
- | Check with vmd that the cell is ok. | + | |
Run the cp2k code as | Run the cp2k code as | ||
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you@eulerxx $ bsub cp2k.popt -i 110_unr.inp -o 110_unr.out | you@eulerxx $ bsub cp2k.popt -i 110_unr.inp -o 110_unr.out | ||
you@eulerxx $ bsub cp2k.popt -i 111_unr.inp -o 111_unr.out | you@eulerxx $ bsub cp2k.popt -i 111_unr.inp -o 111_unr.out | ||
+ | you@eulerxx $ bsub cp2k.popt -i 100_bulk.inp -o 100_bulk.out | ||
</ | </ | ||
The compute_surf* scripts give an idea how to compute the surface energies. | The compute_surf* scripts give an idea how to compute the surface energies. | ||
- | In the next step, we work also with 2 reconstructed surfaces: the 110_rec.xyz and the 100_rec.xyz. | + | In the next step, we work with 2 reconstructed surfaces |
exercises/2016_ethz_mmm/surface_au.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1