Dear siesta user's
i would calculate the ave electrostatic potential along the x- axe in the
supercell of ZnO(1000) surface. however, the slab axes are not ortho.
can macroave calculate the needed quantity in the x- direction
best regards
Another way may
> be worth to try is use use less cores to run this job, this also can reduce
> the memory consuming.
>
> Hope this helps.
>
> /Zhang
>
> 2015-01-27
> --
> Guangping Zhang
> --
> *发件人：*ali lahm
cal calculation needs much more
> memory than scf. Or reduce the k size for optical calculation.
> This would most solve your problem.
>
>
>
> 原始邮件
> 发件人：ali lahmer
> 时间：周一 1月26日 12:46
> 收件人：siesta-l@uam.es
> 主题：[SIESTA-L] LDAU calculation run with pro
Dear siesta user's
i would calculate the optical properties of ZnO using LDAU method. for this
reason i have instaled the siesta ldau 308 version under cygwin and linux.
i have tried to run the optical prroperties of the unitcell ZnO.
the optical properties was calculated in normal manner with 3x3x
Dear siesta user's
i would ask if it is possible to calculate the work function of ZnO surface
using siesta code.
i have run geometry optimization of the surface and i would calculate the
work function
if any one have an idea let me know
best regards
