Dear Professor Paulo and Fransesco,
thanks for your help and suggestions
From: pw_forum-boun...@pwscf.org on behalf of
Paolo Giannozzi
Sent: Thursday, August 25, 2016 12:41 PM
To: PWSCF Forum
Subject: Re:
I am aware of other cases in which acoustic phonon frequencies close to q=0
behave in a funny way. It happens in very small regions and resists to
standard attempts (increasing convergence etc.) to get rid of it. No
explanation and no fix available for now.
Paolo
On Thu, Aug 25, 2016 at 4:03 PM,
In my experience, increasing also the convergence for forces and total
energy of the scf cycle you perform before the neb.x run, helps a lot to
clean negative frequencies.
Then, all other cutoffs and settings that increase amount of memory and
cpu time, can helps, sometimes significantly,
Dear all,
I have calculated the frequencies for a structure. All frequencies were
positive except for a few "extrapolated" points very close to the Gamma point
which were negative in the range of -1.45 cm^-1. Due to this the dispersion
curve near the Gamma point looked a bit funny (but looks
Actually it is not that simple: apparently one of the values for DFT,
either read from pseudopotentials or provided in input, has a malformed
syntax.
Paolo
On Thu, Aug 25, 2016 at 2:21 PM, stefano de gironcoli
wrote:
> Dear Mohammadreza,
> the error means that you are
Dear Mohammadreza,
the error means that you are using two pseudo-potentials that have
been generated with two different functionals. in particular the
gradient corrected functional for exchange appears to be in conflict.
check your pseudo-potentials
stefano
On 25/08/2016 14:00,
Dear giannozzi
I studied your message about my error " conflicting igcx value " but i
could not see this part at my pseudo file. What variables are conflicting
exactly ?
Best
mohammadreza___
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