Dear Experts,
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.
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$ cat aluminum.a2F.dat
# Frequency[Ry], a2F, DOS[Ry], Partial DOS(Atom 1), PDOS(Atom 2), ..
0.551981159098750E-05 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00
0.110396231819750E-04 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00
0.165594347729625E-04 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00
0.220792463639500E-04 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00
0.275990579549375E-04 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00
0.331188695459250E-04 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00
0.386386811369125E-04 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00
0.441584927279000E-04 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00
0.496783043188875E-04 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00
0.551981159098750E-04 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00
0.607179275008625E-04 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00
0.662377390918501E-04 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00
0.717575506828376E-04 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00
0.772773622738251E-04 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00
0.827971738648126E-04 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00
0.883169854558001E-04 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00
....
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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.
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Program ALPHA2F v.7.2 starts on 30May2023 at 14:49:45
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI & OpenMP), running on 4 processor cores
Number of MPI processes: 4
Threads/MPI process: 1
MPI processes distributed on 1 nodes
R & G space division: proc/nbgrp/npool/nimage = 4
4089 MiB available memory on the printing compute node when the environment starts
Reading input from al.elph.in
Reading xml data from directory:
/home/sandoghchi/programmfiles/qe-7.2/tempdir/aluminum.save/
R & G space division: proc/nbgrp/npool/nimage = 4
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
IMPORTANT: XC functional enforced from input :
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 75 75 27 869 869 186
Max 76 76 28 872 872 189
Sum 301 301 109 3479 3479 749
Using Slab Decomposition
Check: negative core charge= -0.000013
Reading collected, re-writing distributed wavefunctions in /home/sandoghchi/programmfiles/qe-7.2/tempdir/
Dynamical matrices for ( 4, 4, 4) uniform grid of q-points
With a half shift
( 10 q-points):
N xq(1) xq(2) xq(3)
1 -0.125000000 0.125000000 0.125000000
2 -0.375000000 0.375000000 -0.125000000
3 0.375000000 -0.375000000 0.625000000
4 0.125000000 -0.125000000 0.375000000
5 -0.125000000 0.625000000 0.125000000
6 0.625000000 -0.125000000 0.875000000
7 0.375000000 0.125000000 0.625000000
8 -0.125000000 -0.875000000 0.125000000
9 -0.375000000 0.375000000 0.375000000
10 0.375000000 -0.375000000 1.125000000
Because shifted q grid is used, q2r will not work !
Saving dvscf to file. Distribute only q points, not irreducible represetations.
Calculation of alpha2F
Number of Frequencies : 500
Frequency Step [Ry] : 5.519811590987504E-006
[opt_tetra] Optimized tetrahedron method is used.
Writing a2F to a file aluminum.a2F.dat
Compute lambda and omega_ln from a2F to verify it.
lambda : 0.000000000000000E+000 <----------------------------------------------------------------------------------------------------------
omega_ln [Ry] : NaN <----------------------------------------------------------------------------------------------------------
Compute lambda and omega_ln directly from omega_q and lambda_q
lambda : 0.333900000000000
omega_ln [Ryd] : 2.408127362886277E-003
omega_ln [THz] : 7.92235844405145
omega_ln [K] : 380.213238873383
For plotting T_c from the McMillan formula, please type
$ gnuplot aluminum.McMillan.gp
ALPHA2F : 0.07s CPU 0.09s WALL
This run was terminated on: 14:49:45 30May2023
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
==========================================================================
Could anyone help me to find out what is going wrong, please?
Thanks in advance
Mohammad Sandoghchi
----------------------------------
Postdoctoral researcher
Department of physics,
University of Tehran,
Tehran, Iran.
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