[QE-users] [EXTERNAL] Re: Error in routine init_us_2 (1): internal error: dimension of interpolation table
Paolo Giannozzi
paolo.giannozzi at uniud.it
Fri Feb 16 15:17:21 CET 2024
On 2/14/24 18:22, Karkee, Rijan wrote:
> Hi Paolo,
>
> I am using the latest version of QE (7.3).
you are right, the latest released version (7.3) has the same problem.
The current development and soon-to-be-released stable version should work
Paolo
> -Rijan
> ------------------------------------------------------------------------
> *From:* Paolo Giannozzi <paolo.giannozzi at uniud.it>
> *Sent:* Wednesday, February 14, 2024 9:39 AM
> *To:* Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> *Cc:* Karkee, Rijan <rkarkee at lanl.gov>
> *Subject:* [EXTERNAL] Re: [QE-users] Error in routine init_us_2 (1):
> internal error: dimension of interpolation table
> 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 https://urldefense.com/v3/__http://scf.in__;!!Bt8fGhp8LhKGRg!B8qGM3eY7I6ls08ee3azXoXsWGBhGUcnLyT08T_ihlrTcFSuroOiAJoTPFKH9MHT0OAalXdN2fafPyByMzkVmCYBrlQ$ <https://urldefense.com/v3/__http://scf.in__;!!Bt8fGhp8LhKGRg!B8qGM3eY7I6ls08ee3azXoXsWGBhGUcnLyT08T_ihlrTcFSuroOiAJoTPFKH9MHT0OAalXdN2fafPyByMzkVmCYBrlQ$> 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
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine Italy, +39-0432-558216
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