[Pw_forum] Fw: Pw_forum Digest, Vol 78, Issue 25

[Omamuyovwi Akemu]

Dear All,

According to Paolo if ibrav=0, the length of the first lattice vector is the lattice parameter. Thus we may set Celldm(1)=0.

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?  

I will really appreciate any response.

Rita.
University of Benin,
Nigeria. 

Sent from Yahoo Mail on Android

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