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exercises:2016_ethz_mmm:surface_au [2016/03/11 10:28]
yakutovich
exercises:2016_ethz_mmm:surface_au [2016/03/11 11:02]
yakutovich
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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 ​ > 111_unr.xyz 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 ​ > 111_unr.xyz
 </​code>​ </​code>​
 +
 +
 +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>​For the bulk case, simply copy 100_unr.xyz into 100_bulk.xyz</​note>​ <note important>​For the bulk case, simply copy 100_unr.xyz into 100_bulk.xyz</​note>​
-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
 </​code>​ </​code>​
  
 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 surfacesthe 110_rec.xyz and the 100_rec.xyz.+In the next step, we work with 2 reconstructed surfaces ​given in the 100_rec.xyz and 110_rec.xyz files. For this calculations you will need to use the same unit cell parameters as for the corresponding unreconstracted surface structures that you have built previously
  
  
exercises/2016_ethz_mmm/surface_au.txt · Last modified: 2016/03/11 11:02 by yakutovich