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Re: [abinit-forum] tolerant criteria of rf calculations.


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  • From: St Druid <tq02ksu@gmail.com>
  • To: forum@abinit.org
  • Subject: Re: [abinit-forum] tolerant criteria of rf calculations.
  • Date: Sun, 7 Jun 2009 16:00:51 +0800
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Dear Matthieu,

I am sorry of my later response and ambiguous expression. I have fully
read netiquette. So,

> you attach an abinit input file to calculate phonons (this is fine).
> The electron phonon calculation is done later in anaddb.
The file I attached is derived from telphon_1.in, in order to
calculation el-phonon interactions and superconducting temperature.
Note that, the first dataset in it is of a ground-state calculation
with criterion tolwfr 1.0d-20(suggested by tutorial lesson Elphon).

But in tutorial RF2, also the FIRST dataset of input file trf2_1.in,
similar ground-state calculation uses the criterion tolvrs 1.0d-18.

Both ground-state scf calculation is to generate a wave function, but
why the criteria are totally different?
May be the Elphon calculation needs a relevant more preciser wave
function in order to compute e-DOS, but in tutorial lesson three,
t35.in the tolerant criterion is toldfe 1.0d-6. I am really confused.
What is the insight within it?

Thank you!

Best regards



--
B.W. Dong
State Key Laboratory of Superhard Materials,
Jilin University, Changchun, China. 130012

tq02ksu@gmail.com [ dbw07@mails.jlu.edu.cn ]



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