[QE-users] Electron-phonon - tetra_example - alpha2f.x problem
ukawamura u
mkawamura at ds.itc.u-tokyo.ac.jp
Thu Jun 1 07:30:52 CEST 2023
Dear Mohammad Sandoghchi
Thank you for reporting this issue.
This is a bug in alpha2f.f90.
I fixed it and opened marge request as:
https://gitlab.com/QEF/q-e/-/merge_requests/2093
The patch file can be downloaded at:
https://gitlab.com/QEF/q-e/-/commit/26f5430d87fdd6f973ea7b4248900f6d47ff35d8.patch
To apply patch, please type
patch -p1 < 26f5430d87fdd6f973ea7b4248900f6d47ff35d8.patch
Best regards,
Mitsuaki Kawamura
Mitsuaki Kawamura
Data Science Research Division, Information Technology Center, The
University of Tokyo
e-mail: mkawamura at ds.itc.u-tokyo.ac.jp
2023年5月31日(水) 4:46 سيدمحمد صندوقچي via users
<users at lists.quantum-espresso.org>:
>
> 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.
>
> =======================================================================
>
> $ 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
>
> ....
>
> =======================================================================
>
> 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.
>
> =======================================================================
> 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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