[QE-users] Symmetry Errors of Phonon calculations appear
Jibiao Li
jibiaoli at foxmail.com
Tue Apr 16 14:56:26 CEST 2019
Dear Lorenzo Paulatto,
The output file is attached, which is also shown below,
Program PHONON v.6.4.1 starts on 16Apr2019 at 17:11:55
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);
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), running on 12 processors
MPI processes distributed on 1 nodes
R & G space division: proc/nbgrp/npool/nimage = 12
Reading data from directory:
./Sb_dm.save/
IMPORTANT: XC functional enforced from input :
Exchange-correlation = PBE ( 1 4 3 4 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
file Sb.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 5S renormalized
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 253 101 29 55969 14153 2201
Max 254 102 30 55982 14164 2216
Sum 3047 1221 355 671725 169933 26519
----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D
The code is running with the 2D cutoff
Please refer to:
Sohier, T., Calandra, M., & Mauri, F. (2017),
Density functional perturbation theory for gated two-dimensional heterostructu
res:
Theoretical developments and application to flexural phonons in graphene.
Physical Review B, 96(7), 75448. https://doi.org/10.1103/PhysRevB.96.075448
----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D
negative rho (up, down): 2.518E-05 0.000E+00
Dynamical matrices for ( 6, 6, 1) uniform grid of q-points
( 16 q-points):
N xq(1) xq(2) xq(3)
1 0.000000000 0.000000000 0.000000000
2 -0.000000031 0.113953322 0.000000000
3 -0.000000063 0.227906644 0.000000000
4 0.000000094 -0.341859966 0.000000000
5 0.185437302 -0.000000041 0.000000000
6 0.185437270 0.113953281 0.000000000
7 0.185437239 0.227906603 0.000000000
8 0.185437396 -0.341860007 0.000000000
9 0.370874604 -0.000000082 0.000000000
10 0.370874572 0.113953240 0.000000000
11 0.370874541 0.227906563 0.000000000
12 0.370874698 -0.341860048 0.000000000
13 -0.556311905 0.000000122 0.000000000
14 -0.556311937 0.113953445 0.000000000
15 -0.556311968 0.227906767 0.000000000
16 -0.556311811 -0.341859844 0.000000000
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine d_matrix (2):
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine d_matrix (2):
D_S (l=3) for this symmetry operation is not orthogonal
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine d_matrix (2):
D_S (l=3) for this symmetry operation is not orthogonal
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine d_matrix (2):
D_S (l=3) for this symmetry operation is not orthogonal
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine d_matrix (2):
D_S (l=3) for this symmetry operation is not orthogonal
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine d_matrix (2):
D_S (l=3) for this symmetry operation is not orthogonal
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine d_matrix (2):
D_S (l=3) for this symmetry operation is not orthogonal
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine d_matrix (2):
D_S (l=3) for this symmetry operation is not orthogonal
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine d_matrix (2):
D_S (l=3) for this symmetry operation is not orthogonal
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine d_matrix (2):
D_S (l=3) for this symmetry operation is not orthogonal
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine d_matrix (2):
D_S (l=3) for this symmetry operation is not orthogonal
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
D_S (l=3) for this symmetry operation is not orthogonal
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
--------------------------------------------------------------------------
MPI_ABORT was invoked on rank 4 in communicator MPI_COMM_WORLD
with errorcode 1.
NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.
--------------------------------------------------------------------------
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine d_matrix (2):
D_S (l=3) for this symmetry operation is not orthogonal
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
------------------
Dr. Jibiao Li, Lecturer
Department of Material Science and Engineering
Yangtze Normal University
Juxian Dadao 16#, Fuling, Chongqing, China
Email: jibiaoli at foxmail.com, jibiao.li at hotmail.com
Homepage: https://www.researchgate.net/profile/Jibiao_Li
------------------ Original ------------------
From: "Lorenzo Paulatto"<paulatz at gmail.com>;
Date: Tue, Apr 16, 2019 08:51 PM
To: "users"<users at lists.quantum-espresso.org>;
Subject: Re: [QE-users] Symmetry Errors of Phonon calculations appear
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> task # 0
> from d_matrix : error # 2
> D_S (l=3) for this symmetry operation is not orthogonal
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
I did not manage to reproduce your error with a reduced cutoff and
k-points, please provide also the output files.
kind regards
--
Lorenzo Paulatto - Paris
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