Dear Mitsuaki Kawamura,
Thanks for your help.
Yours sincerely.
Mohammad
-------------------------------------
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: [email protected]
2023年5月31日(水) 4:46 سيدمحمد صندوقچي via users
<[email protected]>:
>
> 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/[email protected]/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.
>
> _______________________________________________
> The Quantum ESPRESSO community stands by the Ukrainian
> people and expresses its concerns about the devastating
> effects that the Russian military offensive has on their
> country and on the free and peaceful scientific, cultural,
> and economic cooperation amongst peoples
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list [email protected]
> https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
