Further info:
from the pwscf input descriptions:
celldm(i), i=1,6REAL
Specify either these OR A,B,C,cosAB,cosBC,cosAC NOT both.
Only needed values (depending on ibrav) must be specified
alat = celldm(1) is the lattice parameter a (in BOHR)
If ibrav=0, only celldm(1) is used if present;
cell
OK, I sorted out what is happening although the symptoms were no not so
obvious!
Pwscf now reduces the cell paremeters and computes a length to multiply
them by, so xtalopt is finding the wrong volume. Thus the result would be
out of range. So for example:
PWSCF output now shows:
celldm(1)=
