[Pw_forum] Contracting cell volume for supercell in vc-relax

Thu, 26 Oct 2017 02:06:51 -0700 

Hi Friends,​I am tryin to optimize a supercell using vc-relax. In a first step, 
I used the space group to optimize one unit cell which gives a reasonable cell 
volume. Later, when I tried using same unit cell to optimize a supercell using 
ibrav = 14, unit cell volume keeps on shrinking and finally ends up with an 
error "Not enough space allocated for radial FFT: try restarting with a 
larger cell_factor". On pwscf forum I found that this error can be taken 
care by setting cell_dofree. ​I am curious to know that why this problem 
appears only when I am using ibrav = 14, and not when I am setting space group 
? Would it make sense, if I cell_dofree = 'shape' for supercell 
optimization.Thanks​Amar
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