[QE-users] Error in routine init_us_2 (1): internal error: dimension of interpolation table

[Karkee, Rijan]

Hi QE community,

While running the ph.x calculation for Bi2Te3, I ran into this error

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine init_us_2 (1):
     internal error: dimension of interpolation table
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

It completes the Electri Field Calculations, shows dielectric constant, also calculates Effective charges (d Force / dE) in cartesian axis with asr applied:
      atom      1Bi    Mean Z*:        7.08468
      E*x (        8.24990       -0.00000       -0.00000 )
      E*y (        0.00000        8.24990       -0.00000 )
      E*z (       -0.00000       -0.00000        4.75424 )
           atom      2Bi    Mean Z*:        7.08468
      E*x (        8.24990       -0.00000        0.00000 )
      E*y (        0.00000        8.24990       -0.00000 )
      E*z (       -0.00000       -0.00000        4.75424 )
           atom      3Bi    Mean Z*:        7.08489
      E*x (        8.25032       -0.00000       -0.00000 )
      E*y (        0.00000        8.25032       -0.00000 )
      E*z (       -0.00000       -0.00000        4.75403 )
.....
And then stops after
 Calling punch_plot_e
     Writing on file  drho

     Computing Pc [DH,Drho] |psi>

     Derivative coefficient:  0.001000    Threshold: 1.00E-12


 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine init_us_2 (1):
     internal error: dimension of interpolation table
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

My scf.in ran with no error  (shown below the input)
&CONTROL
    calculation = 'scf'
    pseudo_dir  = '/lustre/scratch4/turquoise/rkarkee/pseudo'
        outdir       = './'
        prefix = 'BiTe'
        tprnfor = .true.
    tstress = .true.
/

&SYSTEM
    ecutwfc     =  90,
    ibrav       = 0,
    nat         = 15,
    ntyp        = 2,
!  occupations='tetrahedra'
!       noncolin = .true.
!    lspinorb = .true.

/

&ELECTRONS
    conv_thr         =  1.00000e-10
    electron_maxstep = 200
    mixing_beta      =  7.00000e-01
    diagonalization  = "david"


/
&IONS
ion_dynamics='fire'
/
&CELL
press_conv_thr=0.01
/

K_POINTS {automatic}
8 8 2 1 1 1


ATOMIC_SPECIES
Bi     208.9804  Bi.upf
Te      127.60  Te.upf


CELL_PARAMETERS (angstrom)
   4.354840746   0.000000000   0.000000000
  -2.177420373   3.771402716   0.000000000
  -0.000000000   0.000000000  29.863328832

ATOMIC_POSITIONS (crystal)
Bi              -0.0000000000        0.0000000000        0.4002380211
Bi              -0.0000000000        0.0000000000        0.5997619789
Bi               0.6666666870        0.3333333430        0.7335713665
Bi               0.6666666870        0.3333333430        0.9330952695
Bi               0.3333333430        0.6666666870        0.0669047085
Bi               0.3333333430        0.6666666870        0.2664286035
Te               0.0000000000       -0.0000000000        0.2088757429
Te              -0.0000000000       -0.0000000000        0.7911242721
Te               0.6666666870        0.3333333430        0.5422091044
Te               0.6666666870        0.3333333430        0.1244576093
Te               0.3333333430        0.6666666870        0.8755423987
Te               0.3333333430        0.6666666870        0.4577909256
Te              -0.0000000000        0.0000000000       -0.0000000000
Te               0.6666666870        0.3333333430        0.3333333342
Te               0.3333333430        0.6666666870        0.6666666958

Then ph.x input is as follow
Strain Raman Calculation
&inputph
 tr2_ph=1.0d-16,
 prefix='BiTe',
 trans=.true.,
 epsil=.true.
 lraman=.true.
 outdir='./',
 fildyn='HfTe5.dynG',
 alpha_mix=0.4,
 nmix_ph=8
 max_seconds=169200,
/
0 0 0

Thanks

Best
Rijan




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