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mr is too small

From: Szieberth Denes <dino@iris.inc.bme.hu>
To: forum@abinit.org
Subject: mr is too small
Date: Thu, 21 Apr 2005 13:23:54 +0200 (CEST)

Hi,
I'm trying to do a ground state calculation on a polymer with a large unit cell (120 atoms, 8P,4Mo,3Cu,3I,2S,40C,60H). Shortly after starting the calculation I was rewarded with the following message in the log file:

---
ewald : BUG -
Range of real space summations
mr is too small with present value mr= 33
Since mr is hard-coded, it must be raised,
and the code must be recompiled.
Action : contact ABINIT group.
---

Well, I'm now contacting....

cheers,

Denes

p.s.: I am using the binary pclinux_ifc_seq_4.3.4 downloaded from the abinit web page.

mr is too small, Szieberth Denes, 04/21/2005
- Re: [abinit-forum] mr is too small, verstraete, 04/21/2005
- Re: [abinit-forum] mr is too small, Xavier Gonze, 04/21/2005
  - Re: [abinit-forum] mr is too small, D. R. Hamann, 04/21/2005