[Pw_forum] QHA calculated error !

[lucking-pine]

Both terminal entering  step by step  and script can not be work when using
'phonon_dos.x <frequency'.And the fc file is not wrong,the dispersion cure
can be obtained. So anyone could help me ? Many way I have done, but I
really could find the right way.

2011/9/8 lucking-pine <songsong19840614 at gmail.com>

>
>
> ---------- Forwarded message ----------
> From: lucking-pine <songsong19840614 at gmail.com>
> Date: 2011/9/7
> Subject: QHA calculated error !
> To: Pw_forum at pwscf.org
>
>
> Hi,
>     Recently,I want to calculated the partial_dos of phonon by QHA.Then,I
> have compiled it and run examples successfully.However,I run the ZnO.fc I
> calculated is failed.
> The step is followed:
> 1.Using ttrinp to generate K point by
> ...../QHA/bin/tetra.x.../QHA/bin/tetra.x
> 2.Copy k point into matdy.in and then using .../bin/matdyn.x<matdyn.in>matdyn.out
> to generate 'frequency'
> 3.Using ../QHA/bin/Partial_phonon_DOS.x < phdos1.in
> 4.Using ../QHA/bin/phonon_dos.x <frequency
> How ever, I get these information instead of runing phonon_dos.x:
> natoms==           4
> irec====         168
>   0.750000000000000
> forrtl: severe (24): end-of-file during read, unit 9, file
> /opt/espresso-4.2.1/QHA/Examples/ZnO/phdos.in
> Image              PC                Routine            Line        Source
>
> phonon_dos.x       000000000048FCCD  Unknown               Unknown  Unknown
> phonon_dos.x       000000000048E7D5  Unknown               Unknown  Unknown
> phonon_dos.x       0000000000440F40  Unknown               Unknown  Unknown
> phonon_dos.x       000000000040778F  Unknown               Unknown  Unknown
> phonon_dos.x       0000000000406FC2  Unknown               Unknown  Unknown
> phonon_dos.x       00000000004232EB  Unknown               Unknown  Unknown
> phonon_dos.x       00000000004009C1  Unknown               Unknown  Unknown
> phonon_dos.x       00000000004002EC  Unknown               Unknown  Unknown
> phonon_dos.x       000000000049B060  Unknown               Unknown  Unknown
> phonon_dos.x       00000000004001B9  Unknown               Unknown  Unknown
>
> Norm of the difference between old and new effective charges:
> 0.00000000000000000000
> Norm of the difference between old and new force-constants:
>  0.00054944988447139730
>      Message from routine matdyn:
>      Z* not found in file ZnO.fc, TO-LO splitting at q=0 will be absent!
>      A direction for q was not specified:TO-LO splitting will be absent
>
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> But I have the phdos.in file.And I try to replace the frequency file using
> the file of example of AlAs,the the 'phonon_dos.x ' can be runed. So please
> what is wrong in my work.
> Thanks.
> Best Regards
> Pine.
>
>
>
>
>
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