[Pw_forum] Workfunction (reprise)
baroni at sissa.it
Wed Jul 21 14:04:47 CEST 2004
Thank you, Carlo.
Beware, though, that extracting the "vacuum level" from the Kohn-Sham
potential (which includes xc) rather then from Hartree-only could be
numerically less efficient.
I think we should leave it to Aloysius as a useful exercise:
1) To understand why this is so.
2) To figure our how to extract the Hartree potential from the output
of a PWscf calculation.
On Jul 21, 2004, at 9:40 AM, carlo sbraccia wrote:
> On Wed, 2004-07-21 at 07:45, Aloysius Soon Sze Lok wrote:
>> Dear Prof. Baroni,
>> You mentioned that the KS potential is calculated and used in the
>> code. Could
>> you please tell me how to extract it from the code at the middle of
>> Many thanks, Sir.
> To extract the value of the KS potential in the middle of the vacuum
> should follow this strategy:
> 1) do a self-consistent calculation for your system (this you probably
> have already done)
> 2) do a post-processing of output files with the pp.x code, setting
> plot_num = 1 (for the meaning of the this an other input variables see
> the file pwdoc/INPUT_PP)
> 3) compute the planar average of the KS potential using the code
> average.x (for the meaning of the input variables see the header of the
> source file PP/average.x).
> 4) plot the result and extract what you need (column 3 gives you an
> useful macroscopic average).
> Here are reported minimal templates for the input files:
> For pp.x code:
> prefix = " ",
> outdir = " ",
> filplot = "example",
> plot_num = 1,
> For average.x code:
> carlo sbraccia
> Pw_forum mailing list
> Pw_forum at pwscf.org
Stefano Baroni --- SISSA & DEMOCRITOS National Simulation Center
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