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

yhho yhho at pub.iams.sinica.edu.tw
Fri Jun 10 11:14:54 CEST 2011


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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