[CPMD-list] Phonon linear response calculation question

[Juerg Hutter]

Hi

did you use
VIBRATIONAL ANALYSIS LR ?
This option seems to be brocken and has at least one
known bug when used together with Goedecker PP.

Please use either finite differences or the linear response
code with the Keyword

LINEAR RESPONSE (see manual)

regards

Juerg Hutter

----------------------------------------------------------
Juerg Hutter                   Phone : ++41 1 635 4491
Physical Chemistry Institute   FAX   : ++41 1 635 6838
University of Zurich           E-mail: hutter at pci.unizh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
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On Wed, 1 Dec 2004, mkosmows wrote:

> Dear CPMD Community:
>
> I have been studying a system that gives a good geometry optimization, without
> negative frequencies using finite differences for vibrational analysis.
> However, when I try to perform a vibrational analysis by linear response, I
> see several messages: WARNING! First order density integral (R space)
> n.xxxEdd, where dd ranges from -6 to -8, and the system fails to converge.
>
> What should I try to do to get the linear response to converge?
>
> Thank you,
>
> Mark Kosmowski
> Graduate Student
> Chemistry Department
> Syracuse University
>
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