[Pw_forum] Re: **Suspected SPAM** [Pw_forum] Re： Re: [Pw_forum] Problem of the underestimation of the frequency caused by matdyn.x

[Malgorzata Wierzbowska]

On Tue, 10 Oct 2006, li yan wrote:


    Dear Li Yan,
  What was the array of q-points which you have used for the Fourier
transformation q2r and matdyn? Please can you give us a list of all
q-points (where one of them is the point below: 0.0, 0.0, 0.286).
Please tell us the input files to q2r and matdyn.
    Regards,
    Gosia

>
>           i'm sorry to have make a mistake about my problem. The system is CaC6 instead of FeO . i select one of the dyn files, the  the frequencis at q point are:
>   q = (    0.000000000   0.000000000   0.286236050 )
>     omega( 1) =       1.432232 [THz] =      47.774442 [cm-1]
>     omega( 2) =       1.432232 [THz] =      47.774442 [cm-1]
>     omega( 3) =       3.262337 [THz] =     108.820586 [cm-1]
>     omega( 4) =       3.262337 [THz] =     108.820586 [cm-1]
>     omega( 5) =       3.587688 [THz] =     119.673169 [cm-1]
>     omega( 6) =       8.461922 [THz] =     282.261207 [cm-1]
>     omega( 7) =      12.447993 [THz] =     415.223105 [cm-1]
>     omega( 8) =      12.447993 [THz] =     415.223105 [cm-1]
>     omega( 9) =      13.116535 [THz] =     437.523408 [cm-1]
>     omega(10) =      13.116535 [THz] =     437.523408 [cm-1]
>     omega(11) =      19.159806 [THz] =     639.106575 [cm-1]
>     omega(12) =      28.691164 [THz] =     957.040582 [cm-1]
>     omega(13) =      29.038383 [THz] =     968.622620 [cm-1]
>     omega(14) =      33.223897 [THz] =    1108.237267 [cm-1]
>     omega(15) =      33.223897 [THz] =    1108.237267 [cm-1]
>     omega(16) =      33.281138 [THz] =    1110.146637 [cm-1]
>     omega(17) =      33.281138 [THz] =    1110.146637 [cm-1]
>     omega(18) =      41.604039 [THz] =    1387.770602 [cm-1]
>     omega(19) =      42.074591 [THz] =    1403.466608 [cm-1]
>     omega(20) =      43.376807 [THz] =    1446.904149 [cm-1]
>     omega(21) =      43.376807 [THz] =    1446.904149 [cm-1]
> while in the matdyn.modes file, the frequencies of the modes at the same point becom
>    q =       0.0000      0.0000      0.2862
>     omega( 1) =       0.867379 [THz] =      28.932849 [cm-1]
>     omega( 2) =       0.867380 [THz] =      28.932870 [cm-1]
>     omega( 3) =       2.308488 [THz] =      77.003380 [cm-1]
>     omega( 4) =       4.689393 [THz] =     156.422366 [cm-1]
>     omega( 5) =       4.689394 [THz] =     156.422387 [cm-1]
>     omega( 6) =       6.821788 [THz] =     227.551869 [cm-1]
>     omega( 7) =       6.821788 [THz] =     227.551870 [cm-1]
>     omega( 8) =       8.276312 [THz] =     276.069874 [cm-1]
>     omega( 9) =       8.276312 [THz] =     276.069882 [cm-1]
>     omega(10) =      10.491723 [THz] =     349.968534 [cm-1]
>     omega(11) =      13.134275 [THz] =     438.115167 [cm-1]
>     omega(12) =      15.696771 [THz] =     523.591396 [cm-1]
>     omega(13) =      15.903656 [THz] =     530.492373 [cm-1]
>     omega(14) =      18.187294 [THz] =     606.666874 [cm-1]
>     omega(15) =      18.187294 [THz] =     606.666875 [cm-1]
>     omega(16) =      18.222317 [THz] =     607.835092 [cm-1]
>     omega(17) =      18.222317 [THz] =     607.835098 [cm-1]
>     omega(18) =      22.768578 [THz] =     759.483060 [cm-1]
>     omega(19) =      23.037730 [THz] =     768.461058 [cm-1]
>     omega(20) =      23.744563 [THz] =     792.038631 [cm-1]
>     omega(21) =      23.744563 [THz] =     792.038632 [cm-1]
>  that is to say that all the frequencies are underestimated after using q2r.x and matdyn.x. what's the prpblem with it?
>  Thank you very much.
> ka <wierzbom at ts.infn.it> дµÀ£º
>  On Mon, 9 Oct 2006, Paolo Giannozzi wrote:
>
>> On Oct 9, 2006, at 16:15 , li yan wrote:
>>
>>> I calculated the phonon frequencies of FeO for a list of generic
>>> q vectors with q2r.x and matdyn.x. In the FeO.dyn files , the highest
>>> frequency is about 43 THz, while it is about 22 THz in the matdyn.modes
>>> file and FeO.freq file. What problems may occur in the the process?
>>
>> wrong masses? Paolo
>>
>
> What q-points and modes of FeO? Are you sure about units, THz?
>
> Gosia
>
>
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