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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20081226/d51431d5/attachment.htm
