[Pw_forum] celldm(1)=0

[Paolo Giannozzi]

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.

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P.
-- 
Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222