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phonon.inÎļþÈçÏÂphonons of ZnSB4
&inputph
  tr2_ph=1.0d-14,
  prefix='ZnSB4',
  epsil=.true.,
  amass(1)=32.065,
  amass(2)=65.409,
  outdir='./tmp'
  fildvscf='ZnSB4.dyn',
  ldisp=.true.
  nq1= 6,  nq2= 6,  nq3= 4,     
/
scfÎļþÈçÏÂ&control
    calculation='scf'
    restart_mode='from_scratch',
    prefix='ZnSB4',
    pseudo_dir = '~/pwscf/pseudo',
    outdir='./tmp'
    tstress = .true. ,
    tprnfor = .true. ,
    etot_conv_thr = 1.0E-6  ,
    forc_conv_thr = 1.0D-5 ,
/
&system   
    ibrav=  4,
    celldm(1) =6.023827,
    celldm(3) =1.60727173,

    nat=  4,
    ntyp= 2,
    ecutwfc = 40,
    ecutrho = 400.0 ,
/
/
&ELECTRONS
   conv_thr  =  1.0d-8  ,
   mixing_beta = 0.7 ,
/
&IONS
/
&CELL
/

ATOMIC_SPECIES
       S     32.065    S.pz-van_ak.UPF
      Zn     65.409   Zn.pz-van_ak.UPF
ATOMIC_POSITIONS (crystal)
S        0.333333333   0.666666667   0.376638686
S       -0.333333333  -0.666666667   0.876638686
Zn       0.333333333   0.666666667  -0.001638686
Zn      -0.333333333  -0.666666667   0.498361314
K_POINTS AUTOMATIC
16 16 8 0 0 0

[ Last edited by w76990480 on 2011-11-7 at 08:21 ]
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1Â¥: Originally posted by w76990480 at 2011-11-06 20:54:35:
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4Â¥: Originally posted by w76990480 at 2011-11-07 10:46:01:
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