[Pw_forum] the scf.in file for Phonon dispersion calculation

[GAO Zhe]

Because phonon is very sensitive to the configuration of your model, I think you'd better do a relax or vc-relax before phonon calculation with strict convergence threshold, of cource, if you can do a series of scf convergence tests before relax/vc-relax would be much better.
In K-Points case, you can use K_POINTS automatic (MP grid method) to make higher density mesh for more precise calculation.

--
GAO Zhe
CMC Lab, MSE, SNU, Seoul, S.Korea


At 2011-06-10 17:14:54，yhho <yhho at pub.iams.sinica.edu.tw> wrote:

Dear all,
I'm doing phonon dispersion now.
And I have an big question about what do I put on the last part of scf.in
 
 &control
    calculation ='scf'
    restart_mode ='from_scratch'
    pseudo_dir ='/lustre/lwork/dyyang/bin/espresso-4.0.3/pseudo/'
    outdir ='./'
    prefix ='AuC'
 /
 &system
    ibrav =4
    celldm(1)= 4.6514
    celldm(3)= 2.3000
    nat =  2
    ntyp =  1
    ecutwfc = 24.0
    ecutrho =  240.0
    occupations ='smearing'
    degauss= 0.02
 /
 &electrons
    diagonalization= 'david'
    conv_thr =   1.0d-12
    mixing_beta =  0.7
 /
ATOMIC_SPECIES
  C 12.0107 C.pz-rrkjus.UPF
ATOMIC_POSITIONS
C       -0.083366564   0.977700685  0.5000000
C        0.416699897   0.688965982  0.5000000
K_POINTS
10
   0.1250000  0.1250000  0.1250000   1.00
   0.1250000  0.1250000  0.3750000   3.00
   0.1250000  0.1250000  0.6250000   3.00
   0.1250000  0.1250000  0.8750000   3.00
   0.1250000  0.3750000  0.3750000   3.00
   0.1250000  0.3750000  0.6250000   6.00
   0.1250000  0.3750000  0.8750000   6.00
   0.1250000  0.6250000  0.6250000   3.00
   0.3750000  0.3750000  0.3750000   1.00
   0.3750000  0.3750000  0.6250000   3.00

Now I'm using the K_PONITS which examples applyed but the result is still bad.
I think it's wrong to use example k-ponits.
but I still don't know what should I put on it.
Please give me some suggestions. Thank you very much.
 
--
Yu-Han Ho
Research Assistant
Institute of Atomic and Molecular Sciences(IAMS),lab503
No. 1, Roosevelt Rd., Sec. 4, Taipei, 10617, Taiwan
Tel: 886-2-2362-0212
 
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