On Sun, 2014-06-29 at 02:43 +0300, Mutlu COLAKOGULLARI wrote: > QUESTION: > How can I transform the above cell parameters to the correct kind of > ibrav type and celldm(1,...,6)?
some time ago I wrote two routines (attached) that convert between different ways of specifying lattices. Not extensively tested, may not suit your needs etc. A smarter thing to do, however, is to modify the thermo_pw code in such a way that it accepts all QE specifications of the lattice. It should be rather simple, since internally QE only uses the primitive lattice vectors and the corresponding reciprocal lattice vectors (in units of the lattice parameter "a" and of 2pi/a respectively) P. -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 -------------- next part -------------- A non-text attachment was scrubbed... Name: abc2celldm.f90 Type: text/x-fortran Size: 4797 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140629/b037ac4f/attachment.bin
