Hello Everybody, I am new to QE and trying to learn structural optimization. Are the two terms 'structural relaxation' and 'structural optimization' synonymous ? If yes, then is it meaningful to carry out any structural optimization on an unit cell only or is it more meaningful to optimize the supercell structure? My system has a 4x4 supercell structure of 32 atoms. Also can anybody please guide me through the correct sequence of steps to optimize a structure? Should I carry out a 'relax' calculation and follow it by a 'vc-relax' and then finally a 'scf' calculation? Or can I do a 'vc-relax' in the very first go without any 'relax' calculation? Is it mandatory to mention the 'dt' parameter for a 'vc-relax' run?
Kindly help. Regards, Sunetra Das Assistant Professor, Maharaja Manindra Chandra College, Kolkata, India.
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