[Pw_forum] Problem on pp.x

Jiaye, Li jameslipd at gmail.com
Fri Dec 26 09:52:32 CET 2008


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:

   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
   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?


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

*ab-initial method, DFT simulation and Force Field simulation

Please contact me at:
1. jameslipd at gmail.com  or
2. jameslibd at gmail.com

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