[gpaw-users] Minimum energy lattice parameter in GPAW

Md Mahabul Islam mhblslm59 at gmail.com
Thu Nov 23 20:29:43 CET 2017


Dear users,
To do slab calculations we need minimum energy lattice parameter. How do we
find this in GPAW?? By calculating total energy at different 'a' and
fitting Birch Murnaghan equation??? And how to do 'volume cell relax' in
GPAW??

Thanks in Advance,
*Md Mahabul Islam*
*PhD Candidate*

*Department of Physics,*
*Indian Institute of Technology Madras,*
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