On Sat, 2014-01-25 at 04:47 -0800, Omamuyovwi Akemu wrote: > > What if I decide not to include the Celldm(1) variable in my input > data when I choose to set ibrav=0, will it affect my calculation? > > Secondly, I noticed in one of my test calculation that when I set > ibrav= 0 and then make Celldm(1) =0 or do not include the Celldm (1) > variable in my input data, the total energy in the SCF calculation > seem not to change. Pls can anyone explain why? >
all celldm's are set to zero by default. Setting celldm(1)=0 in input or not setting it makes no difference: a suitable value is obtained, if available, from the lattice vectors. When you reply to the Digest, please set a useful subject and remove irrelevant quoted info P. -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
