[QE-users] ELF results not smooth

[Paolo Giannozzi]

It might be the same problem described (and fixed) here:
https://gitlab.com/QEF/q-e/issues/34

Paolo

On Fri, May 18, 2018 at 5:28 AM, yyyu200 <yyyu200 at 163.com> wrote:

> Hi all,
> I have get electron localization function (ELF) and plot the result using
> VESTA. It looks strange beause the ELF scatters instead of smooth
> isosurfaces. Attached is my pp.x input and the plot. I test both ultrasoft
> and norm-conserving pseudopotentials in the scf run but the results are
> alike. Any suggestions?
>
> Best,
> Zhenyu
>
> https://imgsa.baidu.com/forum/pic/item/0f8c981fa8d3fd1ffed1899a3c4e25
> 1f94ca5fba.jpg
>
> &INPUTPP
> prefix = 'rutile' ,
> outdir = './output/' ,
> filplot = '001_filplot_elf' ,
> plot_num = 8,
> /
> &PLOT
> nfile = 1 ,
> filepp(1) = '001_filplot_elf',
> weight(1) = 1.0,
> fileout = '001_elf.cube' ,
> iflag = 3 ,
> output_format = 6 ,
> interpolation = 'fourier' ,
> /
>
>
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>



-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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