Hello It's a problem with the variable nproc, which represents the total number of processes, whereas you need to consider the processes in the band group for each image. Could you apply this patch and retry? [https://res.public.onecdn.static.microsoft/assets/mail/file-icon/png/generic_16x16.png]tentative_patch.diff<https://sissa-my.sharepoint.com/:u:/g/personal/pdelugas_sissa_it/ETBSXJAjhl1NnK66wxNvRdEB_4EOMzeaiXt6TcmHG627FA>
For applying the patch: cd PW/src/ patch < tentative_patch_diff It has to be executed in the PW/src directory of your QE installation. Let us know if it works Thank you, and best regards Pietro ________________________________ From: users <[email protected]> on behalf of Masahito YOSHINO via users <[email protected]> Sent: Monday, September 1, 2025 05:49 To: [email protected] <[email protected]> Subject: [QE-users] NEB under lelfield Dear all, I am using QE version 7.3.1 on an Ubuntu 22.04 environment. I am also using Intel oneAPI for the compiler, MPI, etc. I am performing neb.x calculations under a homogeneous finite electric field based on the modern theory of polarization (lelfield = .true.). When calculating images one at a time using commands like “mpirun -np 16 -inp xxxxx.in > xxxxx.out”, the calculation proceeds without issues. However, when calculating images simultaneously using commands like “mpirun -np 48 -ni 3 -inp xxxxx.in > xxxxx.out”, the following problem occurs. Below is an excerpt from PW.out in image1 , ..... End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13805 PWs) bands (ev): -46.0910 -46.0650 -45.9979 -45.9869 -45.9276 -45.9010 -45.8950 -45.8401 -22.7314 -22.6129 -22.6032 -22.5686 -22.5587 -22.5497 -22.5272 -22.5158 ..... 8.8268 8.9163 8.9827 9.3431 9.4554 9.4892 9.5100 9.5884 highest occupied level (ev): 9.5884 ! total energy = -2303.12093350 Ry estimated scf accuracy < 0.00000735 Ry The total energy is the sum of the following terms: one-electron contribution = -624.09930643 Ry hartree contribution = 489.01939044 Ry xc contribution = -463.47927866 Ry ewald contribution = -1696.38943348 Ry convergence has been achieved in 11 iterations Writing all to output data dir xxxxx/xxx_1/xxx.save/ : XML data file, charge density, pseudopotentials, collected wavefunctions negative rho (up, down): 5.389E-01 0.000E+00 OH BOY -2086101920 OH BOY -1107549545 OH BOY 189234244 OH BOY -1106211815 OH BOY -1813111808 OH BOY -1114285954 ..... Reviewing the source code, it appears there may be issues with the values in `aux_rcv_ind(ig,iproc)` or `aux_g_mpi_ind(ig,mpime+1)` within `forces_bp_efield.f90`, but I couldn't understand it further. I would appreciate your advice on this issue. Masahito YOSHINO JAPAN
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![https://res.public.onecdn.static.microsoft/assets/mail/file-icon/png/generic_16x16.png]tentative_patch.diff](https://res.public.onecdn.static.microsoft/assets/mail/file-icon/png/generic_16x16.png]tentative_patch.diff){kind=link}