[Pw_forum] Phonon frequencies different for equivalent q points
Eyvaz Isaev
eyvaz_isaev at yahoo.com
Tue Apr 11 21:24:51 CEST 2006
Hi Derek,
Might it be that you used k-points in direct
coordinates instead of cartesian?
Bests,
Eyvaz.
--- stewart at cnf.cornell.edu wrote:
> Hi everyone,
>
> I have been running some phonon calculations for
> an hcp Pd system and I
> am running into a problem.
>
> I am looking at the high symmetry lines, Gamma-K-M
> along the [x,x,0]
> direction going from [0,0,0] to [1,1,0]*(2pi/a) and
> the Gamma-M line along
> the [x,0,0] going from [0,0,0] to
> [1/sqrt(3),0,0]*(2pi/a).
>
> The phonon frequencies predicted at the M point for
> each calculation
>
> [1,1,0]*(2pi/a) and [1/sqrt(3),0,0]*(2pi/a) should
> be equivalent.
>
> However, they are fairly different.
> [1,1,0]
>
> omega( 1) = 2.805385 [THz] =
> 93.578178 [cm-1]
> omega( 2) = 3.004742 [THz] =
> 100.228087 [cm-1]
> omega( 3) = 4.199464 [THz] =
> 140.079956 [cm-1]
> omega( 4) = 5.667289 [THz] =
> 189.041683 [cm-1]
> omega( 5) = 5.820376 [THz] =
> 194.148127 [cm-1]
> omega( 6) = 6.358473 [THz] =
> 212.097247 [cm-1]
>
>
> [1/sqrt(3),0,0]
>
> omega( 1) = 3.747138 [THz] =
> 124.991899 [cm-1]
> omega( 2) = 4.763040 [THz] =
> 158.878972 [cm-1]
> omega( 3) = 4.797494 [THz] =
> 160.028243 [cm-1]
> omega( 4) = 5.155421 [THz] =
> 171.967476 [cm-1]
> omega( 5) = 5.867315 [THz] =
> 195.713877 [cm-1]
> omega( 6) = 6.220546 [THz] =
> 207.496457 [cm-1]
>
> Now hcp Pd only exists as small films on special
> substrates. Normally, Pd
> is fcc. However, the rest of the phonon dispersion
> curve looks fine (no
> imaginary data points). I am using ecutwfc=44.0 and
> ecutrho=448 for my scf
> calculations with a 20x20x16 k-point grid. The
> total stress on my relaxed
> system is 0.09 kbar so I don't think that is the
> issue.
>
> For the phonon calculations, my input is as follows
>
> phonons of pd at 1.00
> &inputph
> tr2_ph=1.0d-14,
> alpha_mix(1)=0.7,
> prefix='pd',
> amass(1)=106.42,
> fildyn='pd.dyn1.00',
> /
> 1.00 1.00 0.00
>
> I am using espresso-3.0. Are there any changes in
> the CVS version that
> would affect this calculation?
>
> Any suggestions or thoughts would be greatly
> appreciated!
>
> Thanks,
>
> Derek
>
>
> ################################
> Derek Stewart, Ph. D.
> Scientific Computation Associate
> 250 Duffield Hall
> Cornell Nanoscale Facility (CNF)
> Ithaca, NY 14853
> stewart (at) cnf.cornell.edu
> (607) 255-2856
>
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> Pw_forum at pwscf.org
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>
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