[Pw_forum] Error in routine scale_h (1)

Alexey Akimov aakimov at z.rochester.edu
Sun Sep 23 23:42:16 CEST 2012

my unit cell is not oscillating, but rather shrinking. shouldn't the basis size (number of plane waves) be bigger for larger cell, so the bigger cell would determine the maximal amount of memory for simulation even if the cell contracts?

----- Original Message -----
From: "Paolo Giannozzi" <giannozz at democritos.it>
To: "PWSCF Forum" <pw_forum at pwscf.org>
Sent: Sunday, September 23, 2012 1:19:05 PM
Subject: Re: [Pw_forum] Error in routine scale_h (1)

On Sep 23, 2012, at 16:43 , Alexey Akimov wrote:

> If i restart the calculations with the latest (most optimal)  
> configuration of the system and the same amount of memory  
> allocated, the further optimization can proceed some more time  
> (also ~50 - 70 steps) before next crash.

this should not happen, unless your optimization procedure keeps  
oscillating between large and
small volumes.

Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222

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Dr. Alexey V. Akimov

Postdoctoral Research Associate
Department of Chemistry
University of Rochester

aakimov at z.rochester.edu 

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