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Re: Re: [abinit-forum] erroneous values of GaAs piezo constant


Chronological Thread 
  • From: <annie_beya@yahoo.fr>
  • To: drhamann@mat-simresearch.com, forum@abinit.org
  • Subject: Re: Re: [abinit-forum] erroneous values of GaAs piezo constant
  • Date: Thu, 26 Feb 2009 20:32:49 +0100 (CET)

Dear Don,

Thanks for your reply. now comes the story about the factor of 82.

In fact, there is a typo error in the tutorial on the "elastic" properties.
In section 5 "Alternative response-function calculation of some piezoelectric
constants", paragraph 4 starting with "We immediately see a problem ...", one
reads the following:
"we will cheat and tell you that C/m^2=57.2147606a.u"
I ironically saved that conversion value. it is the inverse. maybe i did not
catch the irony of the author of the lesson.


Dear Annie,

I ran a a version of your data with scaled-down cutoffs appropriate to
valence-only GaAs psp's, and got -0.186 C/m^2, not that different from your
result. Then I looked for an experimental value, and found it to be -0.16
C/m^2. So, I don't think there is a problem, and I'm not sure what you're
looking at that is off by a factor of 82. I'm attaching a tarball with my
input
data and the anaddb output.

Best regards,
Don Hamann



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