[QE-users] problem when run ph.x with assume_isolated='2D'

[jinlong.ma]

Dear all,


I want to calculated the phonon dispersion of 2D materials by adding [assume_isolated = '2D'] in scf.in. However the code stops at the second q-point in ph.x process. I have tried to calculate without  [assume_isolated = '2D'], the code works very well. Can you help to find where is my mistake? thanks!


The input files are:
--------------------------------------------------------------
scf.in:


 &control
    calculation     = 'scf'   
    prefix          = 'InSe'
    pseudo_dir      = '../pp'
    outdir          = './'   
    wf_collect      = .true.
 /
 &system
    ibrav           = 4
    celldm(1)       = 7.660990171749583
    celldm(3)       = 4.933478001288765
    nat             = 4
    ntyp            = 2
    ecutwfc         = 48
    occupations     = 'smearing'
    smearing        = 'gaussian'
    degauss         = 0.02
    assume_isolated = '2D'        ! for 2D system
 /
 &electrons
    diagonalization = 'david'
    mixing_beta     = 0.7
    conv_thr        = 1.0d-10
 /
ATOMIC_SPECIES
 In 114.818 In.pbe-mt_fhi.UPF
 Se  78.963 Se.pbe-mt_fhi.UPF
ATOMIC_POSITIONS {crystal}
 In  0.666666667   0.333333333   0.069938180   
 In  0.666666667   0.333333333  -0.069938180   
 Se  0.333333333   0.666666667  -0.133696094   
 Se  0.333333333   0.666666667   0.133696094   
K_POINTS {automatic}
 16 16 1  0 0 0

--------------------------------------------------------------
ph.in:


phonon of InSe
&inputph
  prefix   = 'InSe'
  fildyn   = 'InSe.dyn'
  epsil    = .false.               
  ldisp    = .true.
  fildvscf = 'dvscf'               
  nq1 = 16
  nq2 = 16
  nq3 = 1
  tr2_ph   =  1.0d-16
 /

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