[Pw_forum] Re: Phonon frequencies different for equivalent q points
stewart at cnf.cornell.edu
stewart at cnf.cornell.edu
Tue Apr 11 21:54:29 CEST 2006
Hi Eyvaz,
For my calculations, I specified the phonon q-vector in the nscf
calculation in units of (2pi/a). For both calculations, the k-points were
calculated using
K_POINTS {automatic}
20 20 16 0 0 0
I believe this is the standard way to do these calculations. Am I missing
something?
Regards,
Derek
Eyvaz Isaev writes:
> 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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>
>
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################################
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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