Hi Alexander, Thank you for your guidance. I am looking at some emails from 2007, presumably on siesta 2.0. The three emails were between Marcos Verisimo Alves, Yurko Natanzon and Heribert Reis. I don't see a solution on that thread. That's all that's said apparently regarding this issue.
I don't see any reference to this problem on the Release_Notes_3.0-rc2.txt document either, though something is said in the rc1 release notes regarding bugs on the routine, but nothing reagrding memory allocation. Then I am using siesta-3.0-b, so I am thinking on doing the following: a) Recompile the siesta-3.0-b version in debug mode, to track down the line where memory jumps. b) Compile 3.0-rc2, and retrieve the Hartree, to see if I also get the field in half the cell (I remember your post on that issue). I also want to see how/if the memory bug was corrected, so once I get the line in the "b" version, I'll go and check how it was changed in the c2 update. I'll post what I find to the list. Best regards, and thanks again. -Salvador. ----- Original Message ----- From: "Alexander Vozny" <ovoz...@gmail.com> To: siesta-l@uam.es Sent: Monday, August 30, 2010 4:51:56 PM GMT -05:00 US/Canada Eastern Subject: Re: [SIESTA-L] Sudden memory increase on Efield calculations Salvador, There was a similar reported problem about memory increase very recently, and it was considered a bug and I think the rc2 addressed that issue. Try searching the archives. Adding electric field is a very simple subroutine which simply adds a value to VH at every grid point. So this should not be a problem in principle. However, I noticed in siesta3 (a bug?) that this electric field is not applied throughout the whole unit cell, but only in a part of it. This may cause violent jumps in electronic density in a cell, and possibly in increase of memory usage. Alexander.
