[Pw_forum] "Raman activities" do not converge

[xirainbow]

Dear all:
            I calculated the "Raman activity" of diamond(Carbon) using
QE-5.0.
            The "Raman activity" changes too much with ecutwfc.
            Could you give me some help?

Calculational results of "Raman activity variation with ecutwfc" ("14*14*14
kmesh).
   ecutwfc(Ry)      Freq(cm-1)          Raman activity(A^4/amu)
   65                     1330.23                  68.9754
   100                   1330.65                  68.9674
   110                   1330.50              3066.0811
   120                   1330.48                  15.1570
   130                   1330.47                  68.9545

The following is input of pw.x and ph.x:
INPUT of SCF:
 &control
    calculation='scf',
    disk_io='low',
    restart_mode='from_scratch',
    prefix='diamond.$i'
    pseudo_dir = '/home/lykong/hwang/espresso-5.0/pseudo',
    outdir='/home/lykong/hwang/tmp'
 /
 &system
    ibrav = 0, celldm(1) = 1.88972687777436, nat= 2, ntyp= 1,
    ecutwfc = $i
 /
 &electrons
    mixing_beta = 0.7
    conv_thr =  1.0d-8
 /
ATOMIC_SPECIES
 C   12.01   C.pw-mt_fhi.UPF
ATOMIC_POSITIONS {crystal}
C   0.000000000         0.000000000         0.00000000
C   0.250000000         0.250000000         0.25000000
CELL_PARAMETERS
   1.758613117   1.758613117   0.000000000
   1.758613117   0.000000000   1.758613117
   0.000000000   1.758613117   1.758613117


INPUT of PHONON:
phonons of diamond at Gamma
 &inputph
  tr2_ph=1.0d-14,
  alpha_mix=0.7
  prefix='diamond.$i'
  epsil=.true.,
  lraman=.true.,
  amass(1)=12.01,
  outdir='/home/lykong/hwang/tmp'
  fildyn='diamond.$i.dynG',
  reduce_io=.TRUE.
 /
0.0 0.0 0.0



-- 
____________________________________
Hui Wang
School of physics, Fudan University, Shanghai, China
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