[Pw_forum] still can not get the modes with the dynmat.x
Marcel Mohr
marcel at physik.tu-berlin.de
Tue Nov 20 11:14:12 CET 2007
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
>
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