Hi, 1.0 Ang is exactly 1.889726878 Bohr, only with different unit. SIESTA didn’ t overwrite your setting. It only used a different unit.
That’s my opinion. Hope these are helpful. Leila 发件人: [email protected] [mailto:[email protected]] 代表 root 发送时间: 2011年3月7日 7:07 收件人: [email protected] 抄送: Riccardo Rurali 主题: Re: [SIESTA-L] Why LatticeConstant overwritten by SIESTA? Thanks a lot. Please see attached excerpt of out.fdf file. MD.UseStructFile F # Default value LatticeConstant 1.889726878 Bohr # Above item originally: LatticeConstant 1.000000000 Ang >From above, it shows that SIESTA knows the unit I set is in Ang, but It changes it to Bohr and also display the k-point in the unit of Bohr. And that really confuses me for a while when I plot the band structure results. So I was wondering why SIESTA does this? Is there any good reason for this? Thanks again. I am new to SIESTA and it's really nice to learn from you. On Sun, Mar 6, 2011 at 3:32 AM, Riccardo Rurali <[email protected]> wrote: The usual suspects: - you have a synatx error in your FDF file - you reading a XV file where the lattice constant is 1 bohr - you haven't read the manual If you attached your FDF file the diagnostic would be easier. Riccardo ----- Original Message ----- From: "root" <[email protected]> Hi all, I have set LatticeConstant parameter to 1 Ang in my simulation. But SIESTA overwrite my setting and set it to 1 Bohr during simulation. It is really irritating. Anyone know why this happens?
