Hi Paolo, I am using the latest version of QE (7.3).
-Rijan ________________________________ From: Paolo Giannozzi <[email protected]> Sent: Wednesday, February 14, 2024 9:39 AM To: Quantum ESPRESSO users Forum <[email protected]> Cc: Karkee, Rijan <[email protected]> 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$ > 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
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