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

[Paolo Giannozzi]

The calculation of a numerical derivative requires to compute some 
quantities at k+dk and k-dk. It might happen in some unfortunate cases 
that q_1=|k+dk+G| or q_2=|k-dk+G| exceed the maximum value set in the 
interpolation tables for \beta(q) (nonlocal projectors).

I think that in the latest version of the code out-of-bounds values are 
skipped, so there is no crash (but a tiny error is introduced). I cannot 
guarantee it, though. Alternatively, one has to locate where the tables 
are allocated and increase their size a bit

Paolo

On 2/12/24 23:30, Karkee, Rijan via users wrote:
> 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
> 

-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine Italy, +39-0432-558216