Dear Iurii,
Yes, It can run successfully after setting d0psi_rs = .false.. Thanks for
your help.
Kind regards
Weijie Zhou
---------------------------
University of Leeds
PhD student
Weijie Zhou
------------------ ???????? ------------------
??????:
"Iurii TIMROV"
<[email protected]>;
????????: 2022??1??17??(??????) ????6:13
??????: "??"<[email protected]>;"Quantum ESPRESSO users
Forum"<[email protected]>;
????: Re: Re?? [QE-users] error on running turbo_lanczos.x with MPI
Dear Weijie,
If you examine the output file of the turbo_lanczos.x calculation you will see
the following message:
Calculation of the dipole in real space
Real space dipole + USPP is not supported
So either you should use norm-conserving pseudopotentials with the option
d0psi_rs = .true. or you can use ultrasoft pseudopotentials with the option
d0psi_rs = .false.
HTH
Iurii
P.S.: Next time please share also the input and output files of the pw.x
program.
--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334
From: ?? <[email protected]>
Sent: Monday, January 17, 2022 6:35:54 AM
To: Iurii TIMROV; Quantum ESPRESSO users Forum
Subject: Re?? [QE-users] error on running turbo_lanczos.x with MPI
Dear Iurii,
As your suggestion, I tried QE7.0, but the error is still there. You can
access the relative input & output files in
https://drive.google.com/drive/folders/1BObhh63QFBB-oYX1su9aFFGWWTqfYhyn?usp=sharing
I hope it can make some help. Thanks.
Kind regards
Weijie Zhou
---------------------------
University of Leeds
PhD student
Weijie Zhou
------------------ ???????? ------------------
??????: "Iurii TIMROV" <[email protected]>;
????????: 2022??1??13??(??????) ????8:53
??????: "??"<[email protected]>;"Quantum ESPRESSO users
Forum"<[email protected]>;
????: Re: [QE-users] error on running turbo_lanczos.x with MPI
Dear Weijie Zhou,
Can you try QE 7.0? If you still have the same problem, share your input and
output files (via e.g. Google Drive).
HTH
Iurii
--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334
From: users <[email protected]> on behalf of ?? via
users <[email protected]>
Sent: Thursday, January 13, 2022 12:51:40 PM
To: users
Subject: [QE-users] error on running turbo_lanczos.x with MPI
Dear QE users,
I am using qe-6.5 version to run turbo_lanczos.x with MPI. It is fine to
finish the calculation when using norm-conserving or optimized norm-conserving
vanderbilt pseudopotentail, but the error happens when ultrasoft
pseudopotential is used as:
Program turboTDDFT v.6.5 starts on 12Jan2022 at 13:48:29
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 16
processors
MPI processes distributed on 16 nodes
R & G space division: proc/nbgrp/npool/nimage
= 16
Reading xml data from directory:
../../tmp_Mo_h_p_scf_lda_USPP/Mo_h_p.save/
IMPORTANT: XC functional enforced from input :
Exchange-correlation= PZ
( 1 1 0
0 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 2610
2610 651
401385 401385 50172
Max 2612
2612 654
401396 401396 50178
Sum 41777
41777 10437
6422239 6422239 802807
Check: negative core charge= -0.000003
negative rho (up, down): 9.303E-01 0.000E+00
Reading collected, re-writing distributed wavefunctions
Symmetries are disabled for the gamma_only case
Subspace diagonalization in iterative solution of the
eigenvalue problem:
a serial algorithm will be used
=-----------------------------------------------------------------=
Please cite the TDDFPT project as:
O. B. Malcioglu, R. Gebauer, D. Rocca, and S.
Baroni,
Comput. Phys. Commun. 182, 1744 (2011)
and
X. Ge, S. J. Binnie, D. Rocca, R. Gebauer, and S.
Baroni,
Comput. Phys. Commun. 185, 2080 (2014)
in publications and presentations arising from this work.
=-----------------------------------------------------------------=
Ultrasoft (Vanderbilt) Pseudopotentials
Normal read
Gamma point algorithm
Calculation of the dipole in real space
Real space dipole + USPP is not supported
--------------------------------------------------------------------------
mpirun has exited due to process rank 0 with PID 0 on
node dc1s2b3c exiting improperly. There are three reasons this could occur:
1. this process did not call "init" before exiting, but others in
the job did. This can cause a job to hang indefinitely while it waits
for all processes to call "init". By rule, if one process calls "init",
then ALL processes must call "init" prior to termination.
2. this process called "init", but exited without calling "finalize".
By rule, all processes that call "init" MUST call "finalize" prior to
exiting or it will be considered an "abnormal termination"
3. this process called "MPI_Abort" or "orte_abort" and the mca parameter
orte_create_session_dirs is set to false. In this case, the run-time cannot
detect that the abort call was an abnormal termination. Hence, the only
error message you will receive is this one.
This may have caused other processes in the application to be
terminated by signals sent by mpirun (as reported here).
You can avoid this message by specifying -quiet on the mpirun command line.
--------------------------------------------------------------------------
If you have any clue about this error, please help me. Thank you.
Best wishes??
Weijie Zhou
---------------------------
University of Leeds
PhD student
Weijie Zhou_______________________________________________
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