Re: [QE-users] Electron-phonon - tetra_example - alpha2f.x problem
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: mkawam...@ds.itc.u-tokyo.ac.jp
2023年5月31日(水) 4:46 سيدمحمد صندوقچي via users
:
>
> 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 0.000E+00 0.000E+00 0.000E+00
> 0.110396231819750E-04 0.000E+00 0.000E+00 0.000E+00
> 0.165594347729625E-04 0.000E+00 0.000E+00 0.000E+00
> 0.220792463639500E-04 0.000E+00 0.000E+00 0.000E+00
> 0.275990579549375E-04 0.000E+00 0.000E+00 0.000E+00
> 0.331188695459250E-04 0.000E+00 0.000E+00 0.000E+00
> 0.386386811369125E-04 0.000E+00 0.000E+00 0.000E+00
> 0.441584927279000E-04 0.000E+00 0.000E+00 0.000E+00
> 0.496783043188875E-04 0.000E+00 0.000E+00 0.000E+00
> 0.551981159098750E-04 0.000E+00 0.000E+00 0.000E+00
> 0.607179275008625E-04 0.000E+00 0.000E+00 0.000E+00
> 0.662377390918501E-04 0.000E+00 0.000E+00 0.000E+00
> 0.717575506828376E-04 0.000E+00 0.000E+00 0.000E+00
> 0.772773622738251E-04 0.000E+00 0.000E+00 0.000E+00
> 0.827971738648126E-04 0.000E+00 0.000E+00 0.000E+00
>
> 0.883169854558001E-04 0.000E+00 0.000E+00 0.000E+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= -0.13
> 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 -0.12500 0.12500 0.12500
> 2 -0.37500 0.37500 -0.12500
> 3 0.37500 -0.37500 0.62500
> 4 0.12500 -0.12500 0.37500
> 5
Re: [QE-users] Electron-phonon - tetra_example - alpha2f.x problem
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: mkawam...@ds.itc.u-tokyo.ac.jp
2023年5月31日(水) 4:46 سيدمحمد صندوقچي via users
:
>
> 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-050.000E+000.000E+00
> 0.000E+00
> 0.110396231819750E-040.000E+000.000E+00
> 0.000E+00
> 0.165594347729625E-040.000E+000.000E+00
> 0.000E+00
> 0.220792463639500E-040.000E+000.000E+00
> 0.000E+00
> 0.275990579549375E-040.000E+000.000E+00
> 0.000E+00
> 0.331188695459250E-040.000E+000.000E+00
> 0.000E+00
> 0.386386811369125E-040.000E+000.000E+00
> 0.000E+00
> 0.441584927279000E-040.000E+000.000E+00
> 0.000E+00
> 0.496783043188875E-040.000E+000.000E+00
> 0.000E+00
> 0.551981159098750E-040.000E+000.000E+00
> 0.000E+00
> 0.607179275008625E-040.000E+000.000E+00
> 0.000E+00
> 0.662377390918501E-040.000E+000.000E+00
> 0.000E+00
> 0.717575506828376E-040.000E+000.000E+00
> 0.000E+00
> 0.772773622738251E-040.000E+000.000E+00
> 0.000E+00
> 0.827971738648126E-040.000E+000.000E+00
> 0.000E+00
>
> 0.883169854558001E-040.000E+000.000E+00
> 0.000E+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
[QE-users] Electron-phonon - tetra_example - alpha2f.x problem
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 0.000E+00 0.000E+00 0.000E+00
0.110396231819750E-04 0.000E+00 0.000E+00 0.000E+00
0.165594347729625E-04 0.000E+00 0.000E+00 0.000E+00
0.220792463639500E-04 0.000E+00 0.000E+00 0.000E+00
0.275990579549375E-04 0.000E+00 0.000E+00 0.000E+00
0.331188695459250E-04 0.000E+00 0.000E+00 0.000E+00
0.386386811369125E-04 0.000E+00 0.000E+00 0.000E+00
0.441584927279000E-04 0.000E+00 0.000E+00 0.000E+00
0.496783043188875E-04 0.000E+00 0.000E+00 0.000E+00
0.551981159098750E-04 0.000E+00 0.000E+00 0.000E+00
0.607179275008625E-04 0.000E+00 0.000E+00 0.000E+00
0.662377390918501E-04 0.000E+00 0.000E+00 0.000E+00
0.717575506828376E-04 0.000E+00 0.000E+00 0.000E+00
0.772773622738251E-04 0.000E+00 0.000E+00 0.000E+00
0.827971738648126E-04 0.000E+00 0.000E+00 0.000E+00
0.883169854558001E-04 0.000E+00 0.000E+00 0.000E+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= -0.13
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 -0.12500 0.12500 0.12500
2 -0.37500 0.37500 -0.12500
3 0.37500 -0.37500 0.62500
4 0.12500 -0.12500 0.37500
5 -0.12500 0.62500 0.12500
6 0.62500 -0.12500 0.87500
7 0.37500 0.12500 0.62500
