[Pw_forum] A small thing about phonon.

[shoutian sun]

>Dear all,
>
>I have met a problem in calculation of phonon,my code as follows:
>&CONTROL
>   calculation =   'scf' ,
>  restart_mode = 'from_scratch' ,
>  outdir='/home/user/ecnuphyk/SUN/tmp/tmp-p1/' ,
>  pseudo_dir = '/home/user/ecnuphyk/SUN/pseudo/' ,
>   prefix='...' ,
>  tstress = .true. ,
> tprnfor = .true. ,
>               etot_conv_thr = 1.0E-5  ,
>               forc_conv_thr = 1.0D-4 ,
> /
> &SYSTEM
>   ibrav = 0 ,
>   celldm(1) = 1.889725988578923203102406997093   ,
>                         nat  =  16 ,
>                        ntyp  =  2 ,
>                       nspin  =  1
>                     ecutwfc  =  37.0 ,
> /
> &ELECTRONS
>                    conv_thr  =  1.0d-7  ,
>                  mixing_beta = 0.7 ,
> /
>CELL_PARAMETERS (alat)
>...
>ATOMIC_SPECIES
>...
>ATOMIC_POSITIONS {crystal}
>...
>K_POINTS automatic
>  5 5 8 1 1 0
>
>phonons of ...
>&inputph
>  tr2_ph=1.0d-12,
> prefix='',
>  ldisp=.true.,
>  nq1=3, nq2=3, nq3=4
>  epsil=.true. ,
>  amass(1)=...,
>  amass(2)=...,
>  outdir= '/home/user/ecnuphyk/SUN/tmp/tmp-p4/' ,
>  fildyn='....dyn',
> /
***********************************
please pay attention to K_POINTS automatic and nq1=3, nq2=3, nq3=4
should I have to set nq in &inputph in proportion to the mesh of K_POINTS automatic?

Thanks
regards,



       
---------------------------------
雅虎邮箱，终生伙伴！ 
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20071024/97255f8d/attachment.html>