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Re: [abinit-forum] band/fft parallelisation crashed in non-self-consistent calculations


Chronological Thread 
  • From: Matthieu Verstraete <mjv500@york.ac.uk>
  • To: forum@abinit.org
  • Subject: Re: [abinit-forum] band/fft parallelisation crashed in non-self-consistent calculations
  • Date: Mon, 1 Oct 2007 09:02:57 +0100 (BST)


Unless I am mistaken, the second dataset will not do anything with the previous density, unless iscf is < 0. I would be very careful, and check that at least the density is the same after both datasets, as well as the lowest bands: with no self consistency, the actual density will be that of the random wfk used to start dtset 2, and never updated.

However, it might work if you use getwfk2 1, and if abinit correctly fills the upper bands with random numbers or 0s.

It's hard to outsmart the abinit. Debugging is the only way.

Matthieu

--
================================================================
Dr. Matthieu Verstraete mailto:mjv500@york.ac.uk
Dept. of Physics, University of York, tel: +44 1904 43 22 08
Heslington, YO10 5DD York, United Kingdom fax: +44 1904 43 22 14


  • Re: [abinit-forum] band/fft parallelisation crashed in non-self-consistent calculations, Matthieu Verstraete, 10/01/2007

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