User Tools

Site Tools


exercises:2016_ethz_mmm:surface_au

Differences

This shows you the differences between two versions of the page.

Link to this comparison view

Both sides previous revision Previous revision
Last revision Both sides next revision
exercises:2016_ethz_mmm:surface_au [2016/03/11 10:28]
yakutovich
exercises:2016_ethz_mmm:surface_au [2016/03/11 10:58]
yakutovich
Line 50: Line 50:
 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 
  
Line 60: Line 62:
 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 surfaces: the 110_rec.xyz and the 100_rec.xyz.+In the next step, we work with 2 reconstructed surfaces: the 110_rec.xyz and the 100_rec.xyz. 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