<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=Windows-1252">
<style type="text/css" style="display:none;"> P {margin-top:0;margin-bottom:0;} </style>
</head>
<body dir="ltr">
<div style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);" class="elementToProof">
Hello </div>
<div style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);" class="elementToProof">
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.</div>
<div style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);" class="elementToProof">
Could you apply this patch and retry?<br>
<span class="_Entity _EType_OWALink _EId_OWALink _EReadonly_1" style="display: inline-block;"><span><a data-loopstyle="linkonly" data-ogsc="" class="OWAAutoLink eScj0 none" id="OLK_Beautified_22b367d7-6dfa-8193-6ba1-ff0be2262fbd" style="padding: 0px 1px; border-radius: 2px; user-select: all; background-color: rgb(243, 242, 241);" rel="noopener noreferrer" href="https://sissa-my.sharepoint.com/:u:/g/personal/pdelugas_sissa_it/ETBSXJAjhl1NnK66wxNvRdEB_4EOMzeaiXt6TcmHG627FA"><img role="presentation" alt="" class="suRDx" style="width: 16px; height: 16px; vertical-align: middle; padding: 1px 2px 2px 0px;" src="https://res.public.onecdn.static.microsoft/assets/mail/file-icon/png/generic_16x16.png">tentative_patch.diff</a></span></span> </div>
<div style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);" class="elementToProof">
<br>
</div>
<div style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);" class="elementToProof">
For applying the patch:</div>
<div style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);" class="elementToProof">
cd PW/src/ </div>
<div style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);" class="elementToProof">
patch < tentative_patch_diff </div>
<div style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);" class="elementToProof">
<br>
</div>
<div style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);" class="elementToProof">
It has to be executed in the PW/src directory of your QE installation. </div>
<div style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);" class="elementToProof">
<br>
</div>
<div style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);" class="elementToProof">
Let us know if it works </div>
<div style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);" class="elementToProof">
Thank you, and best regards </div>
<div style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);" class="elementToProof">
Pietro </div>
<div id="appendonsend"></div>
<div style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);" class="elementToProof">
<br>
</div>
<hr style="display: inline-block; width: 98%;">
<div id="divRplyFwdMsg">
<div style="direction: ltr; font-family: Calibri, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">
<b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Masahito YOSHINO via users <users@lists.quantum-espresso.org><br>
<b>Sent:</b> Monday, September 1, 2025 05:49<br>
<b>To:</b> users@lists.quantum-espresso.org <users@lists.quantum-espresso.org><br>
<b>Subject:</b> [QE-users] NEB under lelfield</div>
<div style="direction: ltr;"> </div>
</div>
<p><span style="font-family: Arial, sans-serif; font-size: 13.3333px;">Dear all,</span></p>
<p><span style="font-family: Arial, sans-serif; font-size: 13.3333px;">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.</span></p>
<p><span style="font-family: Arial, sans-serif; font-size: 13.3333px;">I am performing neb.x calculations under a homogeneous finite electric field based on the modern theory of polarization (lelfield = .true.).</span></p>
<p><span style="font-family: Arial, sans-serif; font-size: 13.3333px;">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.</span></p>
<p><span style="font-family: Arial, sans-serif; font-size: 13.3333px;">Below is an excerpt from PW.out in image1 ,</span></p>
<p><span style="font-family: Arial, sans-serif; font-size: 13.3333px;"><br>
</span></p>
<p><span style="font-family: Arial, sans-serif; font-size: 13.3333px;">.....</span></p>
<p><span style="font-family: Arial, sans-serif; font-size: 13.3333px;"> End of self-consistent calculation</span></p>
<p><span style="font-family: Arial, sans-serif; font-size: 13.3333px;"> k = 0.0000 0.0000 0.0000 ( 13805 PWs) bands (ev):</span></p>
<p><span style="font-family: Arial, sans-serif; font-size: 13.3333px;"> -46.0910 -46.0650 -45.9979 -45.9869 -45.9276 -45.9010 -45.8950 -45.8401</span></p>
<p><span style="font-family: Arial, sans-serif; font-size: 13.3333px;"> -22.7314 -22.6129 -22.6032 -22.5686 -22.5587 -22.5497 -22.5272 -22.5158</span></p>
<p><span style="font-family: Arial, sans-serif; font-size: 13.3333px;">.....</span></p>
<p><span style="font-family: Arial, sans-serif; font-size: 13.3333px;"> 8.8268 8.9163 8.9827 9.3431 9.4554 9.4892 9.5100 9.5884</span></p>
<p><span style="font-family: Arial, sans-serif; font-size: 13.3333px;"> highest occupied level (ev): 9.5884</span></p>
<p><span style="font-family: Arial, sans-serif; font-size: 13.3333px;">! total energy = -2303.12093350 Ry</span></p>
<p><span style="font-family: Arial, sans-serif; font-size: 13.3333px;"> estimated scf accuracy < 0.00000735 Ry</span></p>
<p><span style="font-family: Arial, sans-serif; font-size: 13.3333px;"> The total energy is the sum of the following terms:</span></p>
<p><span style="font-family: Arial, sans-serif; font-size: 13.3333px;"> one-electron contribution = -624.09930643 Ry</span></p>
<p><span style="font-family: Arial, sans-serif; font-size: 13.3333px;"> hartree contribution = 489.01939044 Ry</span></p>
<p><span style="font-family: Arial, sans-serif; font-size: 13.3333px;"> xc contribution = -463.47927866 Ry</span></p>
<p><span style="font-family: Arial, sans-serif; font-size: 13.3333px;"> ewald contribution = -1696.38943348 Ry</span></p>
<p><span style="font-family: Arial, sans-serif; font-size: 13.3333px;"> convergence has been achieved in 11 iterations</span></p>
<p><span style="font-family: Arial, sans-serif; font-size: 13.3333px;"> Writing all to output data dir xxxxx/xxx_1/xxx.save/ :</span></p>
<p><span style="font-family: Arial, sans-serif; font-size: 13.3333px;"> XML data file, charge density, pseudopotentials, collected wavefunctions</span></p>
<p><span style="font-family: Arial, sans-serif; font-size: 13.3333px;"> negative rho (up, down): 5.389E-01 0.000E+00</span></p>
<p><span style="font-family: Arial, sans-serif; font-size: 13.3333px;"> OH BOY -2086101920</span></p>
<p><span style="font-family: Arial, sans-serif; font-size: 13.3333px;"> OH BOY -1107549545</span></p>
<p><span style="font-family: Arial, sans-serif; font-size: 13.3333px;"> OH BOY 189234244</span></p>
<p><span style="font-family: Arial, sans-serif; font-size: 13.3333px;"> OH BOY -1106211815</span></p>
<p><span style="font-family: Arial, sans-serif; font-size: 13.3333px;"> OH BOY -1813111808</span></p>
<p><span style="font-family: Arial, sans-serif; font-size: 13.3333px;"> OH BOY -1114285954</span></p>
<p><span style="font-family: Arial, sans-serif; font-size: 13.3333px;">.....</span></p>
<p><span style="font-family: Arial, sans-serif; font-size: 13.3333px;"><br>
</span></p>
<p><span style="font-family: Arial, sans-serif; font-size: 13.3333px;">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.</span></p>
<p><span style="font-family: Arial, sans-serif; font-size: 13.3333px;"><br>
</span></p>
<p><span style="font-family: Arial, sans-serif; font-size: 13.3333px;">I would appreciate your advice on this issue.</span></p>
<p><span style="font-family: Arial, sans-serif; font-size: 13.3333px;">Masahito YOSHINO</span></p>
<p><span style="font-family: Arial, sans-serif; font-size: 13.3333px;">JAPAN</span></p>
</body>
</html>