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 ============================================== -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20081226/4e77bd86/attachment.htm
