Dear Halima,
Well, then something else is wrong... Can you please send you input
files?
Greetings,
apsi
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
Institut f?r Chemie der Universit?t Z?rich, CH-8057 Z?rich
Tel: +41 44 63 54 497 / Mobile: +41 79 71 90 935
On Thu, 8 May 2014, Halima Zaari wrote:
>
> I already optimized?the geometry and lattice constants. i get the following
> value? ?
>
> ?Diagonalizing the dynamical matrix
>
> ???? q = (??? 0.000000000?? 0.000000000?? 0.000000000 )
>
> ?**************************************************************************
>
> ???? omega( 1) =???? -18.907308 [THz] =??? -630.679895 [cm-1]
> ???? omega( 2) =???? -18.907308 [THz] =??? -630.679895 [cm-1]
> ???? omega( 3) =???? -18.907308 [THz] =??? -630.679895 [cm-1]
> ???? omega( 4) =???? -13.087809 [THz] =??? -436.562323 [cm-1]
> ???? omega( 5) =???? -13.087809 [THz] =??? -436.562323 [cm-1]
> ???? omega( 6) =?????? 2.252439 [THz] =????? 75.133272 [cm-1]
>
>
>
> 2014-05-08 11:29 GMT+01:00 Ari P Seitsonen <Ari.P.Seitsonen at iki.fi>:
>
> Dear Halima,
>
> ? (This is probably an FAQ) Did you carefully optimise the
> geometry and lattice constants before calculating the phonons?
> Are the imaginary frequencies small, maximum three of them and
> only at Gamma point? This would be "normal".
>
> ? ? Greetings from Zurich,
>
> ? ? ? ?apsi
>
> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*
> =-
> ? Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi /
> http://www.iki.fi/~apsi/
> ? Institut f?r Chemie der Universit?t Z?rich, CH-8057 Z?rich
> ? Tel: +41 44 63 54 497 ?/ ?Mobile: +41 79 71 90 935
>
>
> On Thu, 8 May 2014, Halima Zaari wrote:
>
> Dear Espresso users
> I have performed a phonon calculation of an oxides on
> 2x2x2 q grid.? ?I am
> using pw.x , ph.x; q2r.x, matdyn.x and lambda.x ?to
> calculate the?
> ?phonon-electron coupling ?
> . However I am getting" NAN" in the file lambda.dat and
> negative frequencies
> in the electron-phonon.out?
> i can't explain why i get negatives frequencies
> Kindly suggest me the possible ways where I can solve
> this.
> cordially
>
> --
> H.ZAARIPhD Student in?laboratory of magnetism and physics of
> high energy
> Faculty of Sciences in Rabat - Morocco
> Email: halimazaari at gmail.com
>
>
>
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>
>
>
> --
> H.ZAARI PhD Student in?laboratory of magnetism and physics of high energy
> Faculty of Sciences in Rabat - Morocco
> Email: halimazaari at gmail.com
>
>
>
