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surface bombardment Date: 2008/03/12 15:28 Name: Denis Music   <music@mch.rwth-aachen.de> Dear Prof. Ozaki and OpenMX users, Since OpenMX can treat larger number of particles that other DFT codes it would be great to run MD relevant for thin films. Surface bombardment with various plasma species is not difficult to incorporate, in my opinion. All that we need is to be able to define an initial velocity for an incoming particle. However, I have never managed to find it in the manual. Does anybody know how to do this? Could this be done? With best regards, Denis

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Re: surface bombardment ( No.1 ) Date: 2008/03/13 09:31 Name: T.Ozaki Hi, The initial velocity of each atom can be specified by the following keyword: http://www.openmx-square.org/openmx_man/node39.html Also, in this simulation it would be better to fix the coordinates of opposite end atoms in the slab by the following keyword: http://www.openmx-square.org/openmx_man/node33.html Since OpenMX uses pseudopotentials, the repulsive interaction asymptotically approaches to Zeff*Zeff/r not Z*Z/r as the bond length becomes shorter, where Zeff and Z are an effective core charge in the pseudopotential and the true core charge, respectively. This means that the bombardment with high velocity is incorrectly simulated in the pseudopotential method, and only simulations with modest initial velocity can be treated. Regards, TO Re: surface bombardment ( No.2 ) Date: 2008/03/13 15:42 Name: Denis Music  <music@mch.rwth-aachen.de> Hello, Thanks a lot. With best regards, Denis

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