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

[xu yuehua]

hi Marcel:
 i am just looking for the file .and at last ,i found  it .it was put in  my
home directory.hehe!
and my another question is whether i can specify the destination of  the
file ,like in the currently directory?

and i have a third question is the interactively  process,just called serial
process, just now ,i tried it .i can not work,the load of cpu is zero so ,i
do not know why !
 i need your help
thank you


2007/11/20, Marcel Mohr <marcel at physik.tu-berlin.de>:
>
> 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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>


-- 
Xu Yuehua
physics Department of Nanjing university
China
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