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Re: [abinit-forum] frustrating RF calculation


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  • From: sara yazdani <sarayazdani@yahoo.com>
  • To: forum@abinit.org
  • Subject: Re: [abinit-forum] frustrating RF calculation
  • Date: Tue, 9 Dec 2008 02:13:00 -0800 (PST)
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Hello Paul and abinit users,

Thank you for your reply. Since I am in short of time to present my results and I have done some other good calculations with abinit, please let me know what I should do instead to get better phonon frequencies. Since I used "rfasr=1 and 2" for all the calculations as well and the result was worse.

Regards,
Sara Yazdani



--- On Tue, 9/12/08, Paul Boulanger <paul.boulanger@umontreal.ca> wrote:
From: Paul Boulanger <paul.boulanger@umontreal.ca>
Subject: Re: [abinit-forum] frustrating RF calculation
To: forum@abinit.org, sarayazdani@yahoo.com
Date: Tuesday, 9 December, 2008, 1:58 AM

Hello Sara,

For the 8x8x8 grid, the memory allocation error is actually my fault, I
included in past versions an array that scales badly with the number of
K-points. This is fixed in my 5.6.5 public branch. I am terribly sorry if this
issue as bothered/hindered anybody else. I will discuss with Xavier to see what
is the best way to make it accessible for you and others before the release of
5.6.5.

Paul




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