<p style="color:#000000;font-family:arial, helvetica, sans-serif;font-size:12pt;"><span style="font-size:11pt"><span style="font-family:"Calibri",sans-serif">Dear Experts,</span></span></p>
<p style="color:#000000;font-family:arial, helvetica, sans-serif;font-size:12pt;"><span style="font-size:11pt"><span style="font-family:"Calibri",sans-serif">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.</span></span></p>
<p style="color:#000000;font-family:arial, helvetica, sans-serif;font-size:12pt;"><span style="font-size:11pt"><span style="font-family:"Calibri",sans-serif">=======================================================================</span></span></p>
<p style="color:#000000;font-family:arial, helvetica, sans-serif;font-size:12pt;"><span style="font-size:11pt"><span style="font-family:"Calibri",sans-serif">$ cat aluminum.a2F.dat</span></span></p>
<p style="color:#000000;font-family:arial, helvetica, sans-serif;font-size:12pt;"><span style="font-size:11pt"><span style="font-family:"Calibri",sans-serif"> # 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</span></span></p>
<p style="color:#000000;font-family:arial, helvetica, sans-serif;font-size:12pt;"><span style="font-size:11pt"><span style="font-family:"Calibri",sans-serif"> 0.883169854558001E-04 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00</span></span></p>
<p style="color:#000000;font-family:arial, helvetica, sans-serif;font-size:12pt;"><span style="font-size:11pt"><span style="font-family:"Calibri",sans-serif"> ....</span></span></p>
<p style="color:#000000;font-family:arial, helvetica, sans-serif;font-size:12pt;"><span style="font-size:11pt"><span style="font-family:"Calibri",sans-serif">=======================================================================</span></span></p>
<p style="color:#000000;font-family:arial, helvetica, sans-serif;font-size:12pt;"><span style="font-size:11pt"><span style="font-family:"Calibri",sans-serif">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 <a href="https://www.mail-archive.com/users@lists.quantum-espresso.org/msg42084.html" style="color:blue; text-decoration:underline">https://www.mail-archive.com/users@lists.quantum-espresso.org/msg42084.html</a>.</span></span></p>
<p style="color:#000000;font-family:arial, helvetica, sans-serif;font-size:12pt;"><span style="font-size:11pt"><span style="font-family:"Calibri",sans-serif">=======================================================================</span></span><br />
<span style="font-size:11pt"><span style="font-family:"Calibri",sans-serif"> 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 <a href="http://www.quantum-espresso.org" style="color:blue; text-decoration:underline">http://www.quantum-espresso.org</a>",<br />
in publications or presentations arising from this work. More details at<br />
<a href="http://www.quantum-espresso.org/quote" style="color:blue; text-decoration:underline">http://www.quantum-espresso.org/quote</a><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.</span></span></p>
<p style="color:#000000;font-family:arial, helvetica, sans-serif;font-size:12pt;"><span style="font-size:11pt"><span style="font-family:"Calibri",sans-serif">=------------------------------------------------------------------------------=</span></span></p>
<p style="color:#000000;font-family:arial, helvetica, sans-serif;font-size:12pt;"><span style="font-size:11pt"><span style="font-family:"Calibri",sans-serif">==========================================================================</span></span></p>
<p style="color:#000000;font-family:arial, helvetica, sans-serif;font-size:12pt;"><span style="font-size:11pt"><span style="font-family:"Calibri",sans-serif">Could anyone help me to find out what is going wrong, please?</span></span></p>
<p style="color:#000000;font-family:arial, helvetica, sans-serif;font-size:12pt;"><span style="font-size:11pt"><span style="font-family:"Calibri",sans-serif">Thanks in advance</span></span></p>
<p style="color:#000000;font-family:arial, helvetica, sans-serif;font-size:12pt;"><span style="font-size:11pt"><span style="font-family:"Calibri",sans-serif">Mohammad Sandoghchi</span></span></p>
<p style="color:#000000;font-family:arial, helvetica, sans-serif;font-size:12pt;"><span style="font-size:11pt"><span style="font-family:"Calibri",sans-serif">----------------------------------</span></span></p>
<p style="color:#000000;font-family:arial, helvetica, sans-serif;font-size:12pt;"><span style="font-size:11pt"><span style="font-family:"Calibri",sans-serif">Postdoctoral researcher</span></span></p>
<p style="color:#000000;font-family:arial, helvetica, sans-serif;font-size:12pt;"><span style="font-size:11pt"><span style="font-family:"Calibri",sans-serif">Department of physics,</span></span></p>
<p style="color:#000000;font-family:arial, helvetica, sans-serif;font-size:12pt;"><span style="font-size:11pt"><span style="font-family:"Calibri",sans-serif">University of Tehran,</span></span></p>
<p style="color:#000000;font-family:arial, helvetica, sans-serif;font-size:12pt;"><span style="font-size:11pt"><span style="font-family:"Calibri",sans-serif">Tehran, Iran.</span></span></p>