[Pw_forum] about the influence of lo-to split on the vibrational model

[xu yuehua]

hi Paolo:


oh .there is a file named  dynmatrix.f90 .and i got confused .
i list my in file and my out file here :
&input
fildyn='/raid/xyh/pwscf/*/*.dynG',asr='one-dim',q(1)=0,q(2)=0,q(3)=12/
AND THE OUTFILE HERE:

Thu Oct 25 11:06:00 CST 2007

     Reading Dynamical Matrix from file /raid/xyh/pwscf/*/*.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

 and  there is not the vector at all!!
and the job script:

#!/bin/bash
#
#$ -cwd
#$ -j y
#$ -S /bin/bash
#

MPI_DIR=/home/software/mpich/intel/bin

date

$MPI_DIR/mpirun -np $NSLOTS -machinefile $TMPDIR/machines -nolocal
/home/xyh/intel_espresso-3.2/bin/dynmat.x<IR.in

date
and what is wrong ? i do not know
please give me a detailed advise
thank you
2 007/11/19, Paolo Giannozzi <giannozz at nest.sns.it>:
>
>
> On Nov 19, 2007, at 13:45 , xu yuehua wrote:
>
> > the mode has been recalculate,but there is only new frequency in
> > outfile,
> > no new vibrational vector present which is my wanted. how can i get
> > it ?
>
> see the header of file dynmat.f90
> --
> Paolo Giannozzi, Dept of Physics, University of Udine
> via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
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>



-- 
lalala lalala
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