[ADF-LIST] Aligning a membrane sheet

Alexei Yakovlev yakovlev at scm.com
Mon Jul 29 17:15:20 CEST 2019

Dear Peter,

One of my colleagues correctly pointed out to me that this won't work 
for a system with periodic boundary conditions. If I'm not mistaken, in 
a general case you need to compute a rotation matrix that brings your 
system to the desired alignment and use it to rotate the lattice vectors.

For an orthorombic cell (i.e. the one where off-diagonal lattice matrix 
elements are zero) you could try something like this: switch to ADF, 
align using the Edit|Align menu not only with the XY plane but also with 
the axes, switch to reaxff and enter new lattice parameters. The new 
lattice should, in principle, look similar to the old one with some axes 
swapped. The alignment with the X and/or Y axis may be necessary to 
restore proper periodicity of the sheet in those directions. When 
aligning with the XY plane, make sure you select three atoms close to 
the opposite sheet corners.

Kind regards,


On 29/07/2019 15:21, Alexei Yakovlev wrote:
> Dear Oviroh Peter,
> In ADFinput, select 3 atoms and then choose menu Edit-Align-Winth XY plane
> Kind regards,
> Alexei
> On 29/07/2019 14:14, peter oviroh wrote:
>> Dear all,
>> Please, how do I align a graphene sheet in the XY direction in ReaxFF?
>> -- 
>> Best Regards,
>> Oviroh Peter
>> PhD Research Candidate
>> Dept. of Mechanical Engineering Science
>> Faculty of Engineering and the Built Environment
>> University of Johannesburg
>> B3 lab 102, Kingsway Auckland Park Campus.
>> Mobile: +27 738116852
>> Email: ovir2009 at gmail.com <mailto:ovir2009 at gmail.com> | 
>> 217094961 at student.uj.ac.za <mailto:217094961 at student.uj.ac.za>
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