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Hi Paolo,</div>
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I am using the latest version of QE (7.3).</div>
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<br>
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-Rijan<br>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> Paolo Giannozzi <paolo.giannozzi@uniud.it><br>
<b>Sent:</b> Wednesday, February 14, 2024 9:39 AM<br>
<b>To:</b> Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org><br>
<b>Cc:</b> Karkee, Rijan <rkarkee@lanl.gov><br>
<b>Subject:</b> [EXTERNAL] Re: [QE-users] Error in routine init_us_2 (1): internal error: dimension of interpolation table</font>
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<div class="PlainText">The calculation of a numerical derivative requires to compute some
<br>
quantities at k+dk and k-dk. It might happen in some unfortunate cases <br>
that q_1=|k+dk+G| or q_2=|k-dk+G| exceed the maximum value set in the <br>
interpolation tables for \beta(q) (nonlocal projectors).<br>
<br>
I think that in the latest version of the code out-of-bounds values are <br>
skipped, so there is no crash (but a tiny error is introduced). I cannot <br>
guarantee it, though. Alternatively, one has to locate where the tables <br>
are allocated and increase their size a bit<br>
<br>
Paolo<br>
<br>
On 2/12/24 23:30, Karkee, Rijan via users wrote:<br>
> Hi QE community,<br>
> <br>
> While running the ph.x calculation for Bi2Te3, I ran into this error<br>
> <br>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
> Error in routine init_us_2 (1):<br>
> internal error: dimension of interpolation table<br>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
> <br>
> It completes the Electri Field Calculations, shows dielectric constant, <br>
> also calculates Effective charges (d Force / dE) in cartesian axis with <br>
> asr applied:<br>
> atom 1Bi Mean Z*: 7.08468<br>
> E*x ( 8.24990 -0.00000 -0.00000 )<br>
> E*y ( 0.00000 8.24990 -0.00000 )<br>
> E*z ( -0.00000 -0.00000 4.75424 )<br>
> atom 2Bi Mean Z*: 7.08468<br>
> E*x ( 8.24990 -0.00000 0.00000 )<br>
> E*y ( 0.00000 8.24990 -0.00000 )<br>
> E*z ( -0.00000 -0.00000 4.75424 )<br>
> atom 3Bi Mean Z*: 7.08489<br>
> E*x ( 8.25032 -0.00000 -0.00000 )<br>
> E*y ( 0.00000 8.25032 -0.00000 )<br>
> E*z ( -0.00000 -0.00000 4.75403 )<br>
> .....<br>
> And then stops after<br>
> Calling punch_plot_e<br>
> Writing on file drho<br>
> <br>
> Computing Pc [DH,Drho] |psi><br>
> <br>
> Derivative coefficient: 0.001000 Threshold: 1.00E-12<br>
> <br>
> <br>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
> Error in routine init_us_2 (1):<br>
> internal error: dimension of interpolation table<br>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
> <br>
> My <a href="https://urldefense.com/v3/__http://scf.in__;!!Bt8fGhp8LhKGRg!B8qGM3eY7I6ls08ee3azXoXsWGBhGUcnLyT08T_ihlrTcFSuroOiAJoTPFKH9MHT0OAalXdN2fafPyByMzkVmCYBrlQ$">
https://urldefense.com/v3/__http://scf.in__;!!Bt8fGhp8LhKGRg!B8qGM3eY7I6ls08ee3azXoXsWGBhGUcnLyT08T_ihlrTcFSuroOiAJoTPFKH9MHT0OAalXdN2fafPyByMzkVmCYBrlQ$</a> ran with no error (shown below the input)<br>
> &CONTROL<br>
> calculation = 'scf'<br>
> pseudo_dir = '/lustre/scratch4/turquoise/rkarkee/pseudo'<br>
> outdir = './'<br>
> prefix = 'BiTe'<br>
> tprnfor = .true.<br>
> tstress = .true.<br>
> /<br>
> <br>
> &SYSTEM<br>
> ecutwfc = 90,<br>
> ibrav = 0,<br>
> nat = 15,<br>
> ntyp = 2,<br>
> ! occupations='tetrahedra'<br>
> ! noncolin = .true.<br>
> ! lspinorb = .true.<br>
> <br>
> /<br>
> <br>
> &ELECTRONS<br>
> conv_thr = 1.00000e-10<br>
> electron_maxstep = 200<br>
> mixing_beta = 7.00000e-01<br>
> diagonalization = "david"<br>
> <br>
> <br>
> /<br>
> &IONS<br>
> ion_dynamics='fire'<br>
> /<br>
> &CELL<br>
> press_conv_thr=0.01<br>
> /<br>
> <br>
> K_POINTS {automatic}<br>
> 8 8 2 1 1 1<br>
> <br>
> <br>
> ATOMIC_SPECIES<br>
> Bi 208.9804 Bi.upf<br>
> Te 127.60 Te.upf<br>
> <br>
> <br>
> CELL_PARAMETERS (angstrom)<br>
> 4.354840746 0.000000000 0.000000000<br>
> -2.177420373 3.771402716 0.000000000<br>
> -0.000000000 0.000000000 29.863328832<br>
> <br>
> ATOMIC_POSITIONS (crystal)<br>
> Bi -0.0000000000 0.0000000000 0.4002380211<br>
> Bi -0.0000000000 0.0000000000 0.5997619789<br>
> Bi 0.6666666870 0.3333333430 0.7335713665<br>
> Bi 0.6666666870 0.3333333430 0.9330952695<br>
> Bi 0.3333333430 0.6666666870 0.0669047085<br>
> Bi 0.3333333430 0.6666666870 0.2664286035<br>
> Te 0.0000000000 -0.0000000000 0.2088757429<br>
> Te -0.0000000000 -0.0000000000 0.7911242721<br>
> Te 0.6666666870 0.3333333430 0.5422091044<br>
> Te 0.6666666870 0.3333333430 0.1244576093<br>
> Te 0.3333333430 0.6666666870 0.8755423987<br>
> Te 0.3333333430 0.6666666870 0.4577909256<br>
> Te -0.0000000000 0.0000000000 -0.0000000000<br>
> Te 0.6666666870 0.3333333430 0.3333333342<br>
> Te 0.3333333430 0.6666666870 0.6666666958<br>
> <br>
> Then ph.x input is as follow<br>
> Strain Raman Calculation<br>
> &inputph<br>
> tr2_ph=1.0d-16,<br>
> prefix='BiTe',<br>
> trans=.true.,<br>
> epsil=.true.<br>
> lraman=.true.<br>
> outdir='./',<br>
> fildyn='HfTe5.dynG',<br>
> alpha_mix=0.4,<br>
> nmix_ph=8<br>
> max_seconds=169200,<br>
> /<br>
> 0 0 0<br>
> <br>
> Thanks<br>
> <br>
> Best<br>
> Rijan<br>
> <br>
<br>
-- <br>
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine Italy, +39-0432-558216<br>
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