[Pw_forum] MgH2 (input file)

Winfred Mulwa mulwawinfred at gmail.com
Wed Oct 19 15:40:04 CEST 2011


Dear all,
   I have created the above inputfile, and when i visualize it in xcrysden,
there is bonding between two magnesium
atoms which is not supposed to be the case. I have tried changing the
lattice parameters but it doesn't seem to be
working. Can any one help?

Mulwa Winfred.
M Phil Student, Computational Material Science Group,
Chepkoilel University College
Eldoret, Kenya.
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