<p style="color:#000000;font-family:arial, helvetica, sans-serif;font-size:12pt;">Dear Mitsuaki Kawamura,</p>
<p style="color:#000000;font-family:arial, helvetica, sans-serif;font-size:12pt;">Thanks for your help.</p>
<p style="color:#000000;font-family:arial, helvetica, sans-serif;font-size:12pt;">Yours sincerely.</p>
<p style="color:#000000;font-family:arial, helvetica, sans-serif;font-size:12pt;">Mohammad</p>
<p style="color:#000000;font-family:arial, helvetica, sans-serif;font-size:12pt;">-------------------------------------</p>
<p style="color:#000000;font-family:arial, helvetica, sans-serif;font-size:12pt;"> </p>
<p style="color:#000000;font-family:arial, helvetica, sans-serif;font-size:12pt;">Dear Mohammad Sandoghchi<br />
<br />
Thank you for reporting this issue.<br />
This is a bug in alpha2f.f90.<br />
<br />
I fixed it and opened marge request as:<br />
https://gitlab.com/QEF/q-e/-/merge_requests/2093<br />
<br />
The patch file can be downloaded at:<br />
https://gitlab.com/QEF/q-e/-/commit/26f5430d87fdd6f973ea7b4248900f6d47ff35d8.patch<br />
<br />
To apply patch, please type<br />
patch -p1 < 26f5430d87fdd6f973ea7b4248900f6d47ff35d8.patch<br />
<br />
Best regards,<br />
Mitsuaki Kawamura<br />
<br />
Mitsuaki Kawamura<br />
Data Science Research Division, Information Technology Center, The<br />
University of Tokyo<br />
e-mail: mkawamura@ds.itc.u-tokyo.ac.jp<br />
<br />
2023年5月31日(水) 4:46 سيدمحمد صندوقچي via users<br />
<users@lists.quantum-espresso.org>:<br />
<br />
><br />
> Dear Experts,<br />
><br />
> I tried to run the "tetra_example" in the PHonon directory of the qe-7.1 and 7.2. The outputs of alpha2f.x in this example ("aluminum.a2F.dat" and "al.a2F.out") are strange. Except for the frequency column, the other ones have zero values.<br />
><br />
> =======================================================================<br />
><br />
> $ cat aluminum.a2F.dat<br />
><br />
> # Frequency[Ry], a2F, DOS[Ry], Partial DOS(Atom 1), PDOS(Atom 2), ..<br />
> 0.551981159098750E-05 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00<br />
> 0.110396231819750E-04 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00<br />
> 0.165594347729625E-04 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00<br />
> 0.220792463639500E-04 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00<br />
> 0.275990579549375E-04 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00<br />
> 0.331188695459250E-04 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00<br />
> 0.386386811369125E-04 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00<br />
> 0.441584927279000E-04 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00<br />
> 0.496783043188875E-04 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00<br />
> 0.551981159098750E-04 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00<br />
> 0.607179275008625E-04 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00<br />
> 0.662377390918501E-04 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00<br />
> 0.717575506828376E-04 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00<br />
> 0.772773622738251E-04 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00<br />
> 0.827971738648126E-04 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00<br />
><br />
> 0.883169854558001E-04 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00<br />
><br />
> ....<br />
><br />
> =======================================================================<br />
><br />
> Therefore, in the al.a2F.out file, the calculated lambda and omega_ln are 0 and NaN, respectively. This problem is similar to a previously reported problem at https://www.mail-archive.com/users@lists.quantum-espresso.org/msg42084.html.<br />
><br />
> =======================================================================<br />
> Program ALPHA2F v.7.2 starts on 30May2023 at 14:49:45<br />
><br />
> This program is part of the open-source Quantum ESPRESSO suite<br />
> for quantum simulation of materials; please cite<br />
> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);<br />
> "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);<br />
> "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);<br />
> URL http://www.quantum-espresso.org",<br />
> in publications or presentations arising from this work. More details at<br />
> http://www.quantum-espresso.org/quote<br />
><br />
> Parallel version (MPI & OpenMP), running on 4 processor cores<br />
> Number of MPI processes: 4<br />
> Threads/MPI process: 1<br />
><br />
> MPI processes distributed on 1 nodes<br />
> R & G space division: proc/nbgrp/npool/nimage = 4<br />
> 4089 MiB available memory on the printing compute node when the environment starts<br />
><br />
> Reading input from al.elph.in<br />
><br />
> Reading xml data from directory:<br />
><br />
> /home/sandoghchi/programmfiles/qe-7.2/tempdir/aluminum.save/<br />
><br />
> R & G space division: proc/nbgrp/npool/nimage = 4<br />
> Subspace diagonalization in iterative solution of the eigenvalue problem:<br />
> a serial algorithm will be used<br />
><br />
><br />
> IMPORTANT: XC functional enforced from input :<br />
> Exchange-correlation= PBE<br />
> ( 1 4 3 4 0 0 0)<br />
> Any further DFT definition will be discarded<br />
> Please, verify this is what you really want<br />
><br />
><br />
> Parallelization info<br />
> --------------------<br />
> sticks: dense smooth PW G-vecs: dense smooth PW<br />
> Min 75 75 27 869 869 186<br />
> Max 76 76 28 872 872 189<br />
> Sum 301 301 109 3479 3479 749<br />
><br />
> Using Slab Decomposition<br />
><br />
><br />
> Check: negative core charge= -0.000013<br />
> Reading collected, re-writing distributed wavefunctions in /home/sandoghchi/programmfiles/qe-7.2/tempdir/<br />
><br />
><br />
> Dynamical matrices for ( 4, 4, 4) uniform grid of q-points<br />
> With a half shift<br />
> ( 10 q-points):<br />
> N xq(1) xq(2) xq(3)<br />
> 1 -0.125000000 0.125000000 0.125000000<br />
> 2 -0.375000000 0.375000000 -0.125000000<br />
> 3 0.375000000 -0.375000000 0.625000000<br />
> 4 0.125000000 -0.125000000 0.375000000<br />
> 5 -0.125000000 0.625000000 0.125000000<br />
> 6 0.625000000 -0.125000000 0.875000000<br />
> 7 0.375000000 0.125000000 0.625000000<br />
> 8 -0.125000000 -0.875000000 0.125000000<br />
> 9 -0.375000000 0.375000000 0.375000000<br />
> 10 0.375000000 -0.375000000 1.125000000<br />
> Because shifted q grid is used, q2r will not work !<br />
><br />
> Saving dvscf to file. Distribute only q points, not irreducible represetations.<br />
><br />
> Calculation of alpha2F<br />
><br />
> Number of Frequencies : 500<br />
> Frequency Step [Ry] : 5.519811590987504E-006<br />
> [opt_tetra] Optimized tetrahedron method is used.<br />
><br />
> Writing a2F to a file aluminum.a2F.dat<br />
><br />
> Compute lambda and omega_ln from a2F to verify it.<br />
> lambda : 0.000000000000000E+000 <----------------------------------------------------------------------------------------------------------<br />
> omega_ln [Ry] : NaN <----------------------------------------------------------------------------------------------------------<br />
><br />
> Compute lambda and omega_ln directly from omega_q and lambda_q<br />
><br />
> lambda : 0.333900000000000<br />
> omega_ln [Ryd] : 2.408127362886277E-003<br />
> omega_ln [THz] : 7.92235844405145<br />
> omega_ln [K] : 380.213238873383<br />
><br />
> For plotting T_c from the McMillan formula, please type<br />
> $ gnuplot aluminum.McMillan.gp<br />
><br />
> ALPHA2F : 0.07s CPU 0.09s WALL<br />
><br />
><br />
> This run was terminated on: 14:49:45 30May2023<br />
><br />
> =------------------------------------------------------------------------------=<br />
> JOB DONE.<br />
><br />
> =------------------------------------------------------------------------------=<br />
><br />
> ==========================================================================<br />
><br />
> Could anyone help me to find out what is going wrong, please?<br />
><br />
> Thanks in advance<br />
><br />
> Mohammad Sandoghchi<br />
><br />
> ----------------------------------<br />
><br />
> Postdoctoral researcher<br />
><br />
> Department of physics,<br />
><br />
> University of Tehran,<br />
><br />
> Tehran, Iran.<br />
><br />
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