[Pw_forum] about raman?

[lucking-pine]

Hi,
Recently,I calculate raman using the pseudopotential converted from
abinit.com.The phonon which I tested is similiar with using US-PP.
and the phonon frequency of ZnO at gamma point(cm-1):

98.2,260.5,389.8,407.3,438.7,555.6

The Raman Intensity is follow:


#  mode   [cm-1]     [THz]      IR           Raman     depol
    1      0.00    0.0000    0.0000       948.1738    0.0915
    2      0.00    0.0000    0.0000       458.1870    0.7494
    3      0.00    0.0000    0.0000       458.7942    0.7467
    4    103.07    3.0901    0.0000     48273.1493    0.7500
    5    103.07    3.0901    0.0000     48273.1493    0.7500
    6    245.38    7.3564    0.0000         0.0000    0.7422
    7    398.89   11.9584   27.8734     65515.9354    0.2194
    8    407.61   12.2199   91.7357    318320.9101    0.7500
    9    407.61   12.2199   91.7357    318320.9101    0.7500
   10    456.47   13.6846    0.0000    581667.8712    0.7500
   11    456.47   13.6846    0.0000    581667.8712    0.7500
   12    591.18   17.7231    0.0000         0.0000    0.7444


the max value is 581667,I don't know if it is right.
My input is:
1.pw.x

&CONTROL
                 calculation = 'scf' ,
                restart_mode = 'from_scratch' ,
                      outdir = '/home/lucking-pine/ZnO/915-IR' ,
                  pseudo_dir = '/home/lucking-pine/pseudopotential' ,
                      prefix = 'ZnO' ,
               etot_conv_thr = 1.0D-6 ,
               forc_conv_thr = 1.0D-5 ,
                     tstress = .true. ,
                     tprnfor = .true. ,
 /
 &SYSTEM
                       ibrav = 4,
                   celldm(1) = 6.026,
                   celldm(3) = 1.613,
                         nat = 4,
                        ntyp = 2,
                     ecutwfc = 47 ,
                     ecutrho = 380 ,
 /
 &ELECTRONS
                    conv_thr = 1.0d-12 ,
                 mixing_mode = 'plain' ,
                 mixing_beta = 0.6 ,
             diagonalization = 'david' ,
 /
ATOMIC_SPECIES
   Zn   65.40900  30-Zn.LDA.fhi.UPF
    O   15.99940  08-O.LDA.fhi.UPF
ATOMIC_POSITIONS crystal
   Zn      0.333333333    0.666666667    0.000000000    0  0  0
   Zn      0.666666667    0.333333333    0.500000000    0  0  0
    O      0.333333333    0.666666667    0.379000000    0  0  0
    O      0.666666667    0.333333333    0.879000000    0  0  0
K_POINTS automatic
  4 4 4   0 0 0


2.ph.x

phonons of ZnO
 &INPUTPH
                      outdir = '/home/lucking-pine/ZnO/915-IR' ,
                      prefix = 'ZnO' ,
                      fildyn = 'ZnO_IR.dyn' ,
                     fildrho = 'ZnO_IR.drho' ,
                       ldisp = .false.,
                       trans = .true.,
                       epsil = .true.,
                        elph = .false.,
                        fpol = .false. ,
                        elop = .true.,
                      lraman = .true.,
                     recover = .false. ,
                    amass(1) = 65.4090,
                    amass(2) = 15.9994,
                      tr2_ph = 1.0d-12 ,
 /
0 0 0





3.dynamat.x

&input

fildyn='ZnO_IR.dyn',

asr='crystal',

filout='ZnO_raman.out'

filmol='ZnO_raman.mold'

filxsf='ZnO_raman.axsf'
/
Best
Regards

Yun Song,Kang
Physics Department of Inner Mongolia University
P.R.China.
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