On Fri, 2014-05-02 at 14:09 +0530, Saied Md Pratik wrote: > NH4Br crystal
> asr='zero-dim' if it is a real crystal, you shouldn't use 'zero-dim'. If it is a molecule in a supercell, you may have unstable (and physically irrelevant) libration modes > celldm(1) = 1.890359168 putting into celldm(1) the a.u. to A conversion factor is a bad habit in my opinion, and ot doesn't make sense if you specify your cell vectors in A: > CELL_PARAMETERS angstrom > 5.633079685 0.000000000 0.000000000 > 0.000000000 5.633079685 0.000000000 > 0.000000000 0.000000000 3.982678150 P. -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
