[Pw_forum] Phonon calculation on bcc Te

[Shihn Lun]

Hello all,

I want to do phonon calculations on bcc Te, but I
still could not obtain the phonon frequencies which is
similar
to other calculations (PRL.v77.p1151).

When I change the pseudopotential from 'Te.pz-bhs.UPF'
to FHI pseudopotential, the answer was not improved.

And I adjusted the parameters in input files for many
days, I still didn't konw what's wrong in my input or
other setup.
 
Anyone could give me some suggestions ?

Thanks in advance,

Shihn Lun. 

Here is the phonon frequencies on my calculations.

     q = (    0.500000000   0.500000000   0.000000000
)

**************************************************************************
     omega( 1) =       2.202223 [THz] =      73.458739
[cm-1]
     omega( 2) =       3.237931 [THz] =     108.006464
[cm-1]
     omega( 3) =       6.257643 [THz] =     208.733879
[cm-1]

**************************************************************************

------Here is ground state calculations.------------
&control
   calculation='scf'
   restart_mode='from_scratch',
   pseudo_dir = '/home/sllee/work/Te_pwscf/',
   outdir='/home/sllee/work/Te_pwscf/vol22/'
   nstep = 100
   prefix='te'
/
&system
   ibrav= 3, celldm(1) = 6.67362382, nat=1, ntyp=1,
   ecutwfc = 50 , nbnd = 25,
   occupations='smearing',
smearing='methfessel-paxton', degauss=0.03
/
&electrons
    diagonalization='cg'
    conv_thr = 1.0e-10
    mixing_beta = 0.7
/
ATOMIC_SPECIES
Te 127.60 Te.pz-bhs.UPF
ATOMIC_POSITIONS
Te 0.0 0.0 0.0
K_POINTS {automatic}
10 10 10 1 1 1
-------------------------------------------------------
----Here is a non-self-consistent
calculation----------
&control
   calculation='phonon'
   restart_mode='from_scratch',
   pseudo_dir = '/home/sllee/work/Te_pwscf/',
   outdir='/home/sllee/work/Te_pwscf/vol22/N-G/5.5.0/'
   prefix='te'
/
&system
   ibrav= 3, celldm(1) = 6.67362382, nat=1, ntyp=1,
   ecutwfc = 50, nbnd = 25,
   occupations='smearing',
smearing='methfessel-paxton', degauss=0.03
/
&electrons
/
&phonon
   xqq(1)=0.5, xqq(2)=0.5, xqq(3)=0.0
/
ATOMIC_SPECIES
Te 127.60 Te.pz-bhs.UPF
ATOMIC_POSITIONS {crystal}
Te 0.0 0.0 0.0
K_POINTS {automatic}
10 10 10 1 1 1
------------------------------------------------------
---------Here is a phonon calculation-----------------

phonons of te at 0.0 0.0 0.5
 &inputph
  tr2_ph=1.0d-14,
  prefix='te',
  amass(1)=127.60 ,
  outdir='/home/sllee/work/Te_pwscf/vol22/N-G/5.5.0/',
  fildyn='te.dyn',
  fildvscf='tedv',
 /
0.5,0.5,0.0
-------------------------------------------------------

--


		
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