[Pw_forum] IR

[shoutian sun]

Dear all,
I want to calculate IR spectrum with cp MD (cp.x) at the temperature of 100K(without elec-field).
And I just make a change the input file of example30 as follows. But in the ourput file
the temperature value: tempp changed every step. Can anyone tell me how can I 
calculate IR with cp MD. Thanks in advance.

>&CONTROL
>  calculation = 'cp',
>  restart_mode = 'from_scratch',
 >nstep  = 10000,
>  iprint = 100,
>  isave  = 100,
 > tstress = .FALSE.,
  >tprnfor = .TRUE.,
>  tefield = .TRUE., 
>  prefix = 'mgo',
>  dt=5.,
>  pseudo_dir = '/ds13/zfliu/stsun/espresso-4.1/pseudo/',
>  outdir='/ds13/zfliu/stsun/espresso-4.1/examples/example30/results/tmp'
>/
>
>&SYSTEM
>  ibrav = 1,
>  celldm(1) = 15.912,
>  celldm(2) = 0.0,
>  celldm(3) = 0.0,
>  celldm(4) = 0.0,
 > celldm(5) = 0.0,
 > celldm(6) = 0.0,
>  nbnd=128,
>  nelec=256,
>  nat  =64,
>  ntyp =2,
>  ecutwfc = 40,
>  ecutrho = 250,
>  nr1b= 30, nr2b = 30, nr3b = 30,
>  nspin=1,
>/
>
>&ELECTRONS
>  emass = 250.d0,
>  emass_cutoff = 3.d0,
>  electron_dynamics='damp', ortho_max=30
>  electron_damping=0.05
>  startingwfc = 'random',
>  ampre = 0.02,
>  efield = 0.0
>  epol = 3
>/
>
>&IONS
>  ion_dynamics = 'verlet',
>  ion_temperature = 'rescaling',
> tempw = 100,
>/
>
>&CELL
 > cell_dynamics = 'none',
>/
>
>ATOMIC_SPECIES
 >O  1.0 O.pz-rrkjus.UPF
 >Mg 1.0 Mg.pz-n-vbc.UPF
>ATOMIC_POSITIONS (bohr)
>Mg   0.066300000   0.066300000   0.066300000
>...........



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