
<html><body><div style="font-family: arial, helvetica, sans-serif; font-size: 12pt; color: #000000"><div>Hello,</div><div><br data-mce-bogus="1"></div><div>I was wondering whether anyone can throw light on the question asked in the email appended below.</div><div><br data-mce-bogus="1"></div><div>With regards,</div><div>Prasenjit Ghosh</div><div>IISER Pune</div><div><br></div><hr id="zwchr" data-marker="__DIVIDER__"><div data-marker="__HEADERS__"><b>From: </b>"pghosh" <pghosh@iiserpune.ac.in><br><b>To: </b>"users" <users@lists.quantum-espresso.org><br><b>Sent: </b>Friday, February 9, 2024 10:37:21 AM<br><b>Subject: </b>[QE-users] using ESM with boundary condition "bc1" for charged slab<br></div><div><br></div><div data-marker="__QUOTED_TEXT__"><div style="font-family: arial, helvetica, sans-serif; font-size: 12pt; color: #000000"><div>Dear all,</div><br><div>I am performing a calculation for a negatively charged slab using </div><div>assume_isolated = 'esm'</div><div>esm_bc = 'bc1'</div><br><div>Till qe-7.0 the scf calculation proceeds. However, from version 7.1 the calculation stops with the following error:</div><div>"cannot have charge, when ESM-BC1".</div><br><div>This is the consequence of a check by the "esm_check" subroutine. What I fail to understand is that this check is also present in qe-6.8, however, there the calculation doesn't stop.</div><div>Am I missing something?</div><div>Also why is this stopped from version 7.1. Are there any issues in the previous versions regarding the implementations of the same? I thought that this is an effective way to perform charged slab calculations.</div><br><div>Any help in clarifying this will be highly appreciated.</div><br><div>With regards,</div><div>Prasenjit</div><br></div><br>_______________________________________________<br>The Quantum ESPRESSO community stands by the Ukrainian<br>people and expresses its concerns about the devastating<br>effects that the Russian military offensive has on their<br>country and on the free and peaceful scientific, cultural,<br>and economic cooperation amongst peoples<br>_______________________________________________<br>Quantum ESPRESSO is supported by MaX (http://secure-web.cisco.com/16i6wXM2DZPhMxB1HLjiRN_9ZCibjNnUO47jUsgsWsDqpKGCNclvF-aUdfuP0SMAbY6ISz0-c5zgbFYhxZips0pMXDURViTDCT6pmSqqcPy2qwWSaCRgkr2gLM00vJuNMAtCA2cNgVrTh-wg5VofQEvG5HvmEeSs65yz3yHmeuFgWti4MVpynxGRL40FTJqHru1KTomfVhUKKaz6Phqze0FAU34VsEODoCrC149VQk180qowDblg_hRloORZKnPBO6t20vUl05b0xFbBzcJ0z5MJXv6uvBLQ0kUeSJMxN3GH05XCqMEREbkKDraquqmFc/http%3A%2F%2Fwww.max-centre.eu)<br>users mailing list users@lists.quantum-espresso.org<br>https://lists.quantum-espresso.org/mailman/listinfo/users<br></div></div></body></html>