[Pw_forum] still can not get the modes with the dynmat.x

[Marcel Mohr]

Hi Yuehua

Try to run dynmat interactively without using the queue manager !

There should be a files called dynmat.out, dynmat.mold, dynmat.x...
See in example09.

Nobody can guess, where your computer puts them ;)

Cheers Marcel

________________________________________________________________________
Marcel Mohr			Institut für Festkörperphysik, TU Berlin
marcel(at)physik.tu-berlin.de	Sekr. EW 5-4
TEL: +49-30-314 24442		Hardenbergstr. 36
FAX: +49-30-314 27705		10623 Berlin


On Tue, 20 Nov 2007, xu yuehua wrote:

> i use dynmat.x to add lo-to split ,and want to get the new frequencies and
> modes, and  only the frequencies is present .
> my infile now:
>
> &input
> fildyn='/raid/xyh/pwscf/fourringwater/pho_scf_relax_fromlqf_via_vaspz/*.dynG',
> asr='one-dim',
> q(1)=0,q(2)=0,q(3)=12,
> filout= 'dynmat.out'/
>
>
>
> but there is not dynmat.out .only the file like pwscf.sh.o8645
> and in pwscf.sh.o8645
>
> there is :
>
> ue Nov 20 17:29:58 CST 2007
>
>     Reading Dynamical Matrix from file
> /raid/xyh/pwscf/fourringwater/pho_scf_relax_fromlqf_via_vaspz/fourringwater.dynG
> asr rotation axis in 1D system=    3
>     Acoustic Sum Rule: || Z*(ASR) - Z*(orig)|| =    0.815659E-01
>     Acoustic Sum Rule: ||dyn(ASR) - dyn(orig)||=    0.697493E-01
>
>     Polarizability (A^3 units)
>     multiply by 0.971817 for Clausius-Mossotti correction
>         5.625414    0.000658    0.000133
>         0.000658    5.624128    0.000114
>         0.000133    0.000114    8.860593
>
>     IR cross sections are in (D/A)^2/amu units
> #  mode   [cm-1]     [THz]       IR
>    1      0.00    0.0000    0.0000
>    2      0.00    0.0000    0.0000
>    3      0.00    0.0000    0.0000
>    4      0.00    0.0000    0.0000
>    5     49.16    1.4738    0.0064
>    6     63.88    1.9151    0.0043
>    7     68.56    2.0554    0.0016
>    8    106.29    3.1865    0.0002
>    9    156.91    4.7040    0.0002
>   10    252.93    7.5826    0.2436
>   11    254.66    7.6344    0.4708
>   12    257.93    7.7324    0.6958
>   13    564.27   16.9163    0.4540
>   14    631.40   18.9287    0.1605
>   15    632.64   18.9659    1.7223
>   16    633.03   18.9777    1.8109
>   17    705.34   21.1455    1.3172
>   18    750.19   22.4900    3.3584
>   19    750.80   22.5084    3.3466
>   20    793.99   23.8030    0.0001
>   21    854.32   25.6117    3.6181
>
> ...........
>
>
>
>
> no mode ! .i am puzzled .and where is my error ?
>
>
> -- 
> Xu Yuehua
> physics Department of Nanjing university
> China
>