[Pw_forum] Problem on pp.x

[lan haiping]

Then, what is your problem ?

regards,

On Fri, Dec 26, 2008 at 4:52 PM, Jiaye, Li <jameslipd at gmail.com> wrote:

> Hi
>
>
> I am a new user of pwscf. At present I want to calculate the work function
> of a surface slab. What confused me is where I am able to start, but I
> happen to find that in the source directory where there is an example
> (WorkFct_example) concerning that issue. I studied on it and modify the
> input files accordingly. The first step for calculating via pw.x is ok. But
> performing the second step via pp.x meets some problem. this is my input
> file for pp.x:
>
>  &inputPP
>    outdir='/home/blade/jamesli/test/tmp',                       # temp
> files
>    plot_num=11                          # the V_bare + V_H potential
>    filplot = 'IO-O.pot'                 # the quantity selected by plot_num
> /
>  &plot
>    iflag= 3,                                    # 3D plot
>    output_format=3                              # format suitable for
> XCRYSDEN  (1D, 2D, 3D)
> /
> I made a little changes in accord to the corresponding file in the pwscf
> source directory. I tested the example in WorkFct_example, and it worked
> well. I really don't know why it doesn't work for the present work. My
> surface direction is along x axis, is that the root of problem? Could you
> help me more about it?
>
> --
> Sincerely
>
> Jiaye Li
>
>
>
> ==============================================
> Li, Jiaye
>
> M.S. in designing and developing novel materials
>
> Research experience:
> *ALD precursor. ie. Metal complexes
> *Surface modification. ie. Indium tin oxide, SiO2
> *Gas storage and adsorption. ie. Ionic Liquids
>
> Skills:
> *ab-initial method, DFT simulation and Force Field simulation
>
> Please contact me at:
> 1. jameslipd at gmail.com  or
> 2. jameslibd at gmail.com
>
> ==============================================
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>


-- 
Hai-Ping Lan
Department of Electronics ,
Peking University , Bejing, 100871
lanhaiping at gmail.com, hplan at pku.edu.cn
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