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<div>I found the following statement in release-notes:</div>
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<div>New in 6.7 version:<br />
* In vc-relax with Hubbard corrections, the final SCF calculation is done by<br />
reading atomic occupations from file produced during the vc-relax<br />
(rather than recomputing them from scratch).</div>
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<div>What are the advantages of this choice? Does it inform about possible transition among metastable states?</div>
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<div>Mahmoud</div>
<blockquote class="as91pFk8AX8sDPOUp66RUy8IoCRjefxNG8oLk8fg" style="PADDING-RIGHT: 0px; PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #000000 2px solid; MARGIN-RIGHT: 0px">From: "Mahmoud Payami Shabestari" <mpayami@aeoi.org.ir><br />
To: "users@lists.quantum-espresso.org" <users@lists.quantum-espresso.org><br />
Date: Wed, 30 Nov 2022 10:49:09 +0330<br />
Subject: [QE-users] Last SCF step of a vc-relax job in DFT+U<br />
<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal; background: rgba(0, 0, 0, 0) none repeat scroll 0% 0%;">Dear All,</div>
<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal; background: rgba(0, 0, 0, 0) none repeat scroll 0% 0%;">Hi.</div>
<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal; background: rgba(0, 0, 0, 0) none repeat scroll 0% 0%;"> </div>
<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal; background: rgba(0, 0, 0, 0) none repeat scroll 0% 0%;">As far as I know from, in a vc-relax job for a normal system, when the calculated pressure in the last scf (which starts with optimized lattice parameters and atomic positions, while keeping other input values fixed) is much higher than default 0.5kbar value, it implies that one has to increase ecutwfc, ecutrho, ... until this large difference disappears.</div>
<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal; background: rgba(0, 0, 0, 0) none repeat scroll 0% 0%;">In a DFT+U run, I encountered such a problem. But when I performed a separate scf but with optimized cell parameters and atomic positions, I get the optimized value for pressure say 0.01 kbar, which is perfect. I am using QE-7.1.</div>
<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal; background: rgba(0, 0, 0, 0) none repeat scroll 0% 0%;">Does it mean that in the last scf run of vc-relax the diagonalised ocuupation matrices are used instead of the values specified in the input?</div>
<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal; background: rgba(0, 0, 0, 0) none repeat scroll 0% 0%;">Thanks in advance.</div>
<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal; background: rgba(0, 0, 0, 0) none repeat scroll 0% 0%;"> </div>
<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal; background: rgba(0, 0, 0, 0) none repeat scroll 0% 0%;">Best regards,</div>
<div style="font-size: 16px; font-family: Tahoma; color: rgb(0, 0, 0); font-weight: 400; font-style: normal; background: rgba(0, 0, 0, 0) none repeat scroll 0% 0%;">Mahmoud Payami</div>
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<div style="font-family: Tahoma; color: rgb(0, 0, 0); font-size: 16px; font-weight: 400; font-style: normal;">NSTRI, AEOI, Tehran, Iran</div>
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<div style="font-family: Tahoma; color: rgb(0, 0, 0); font-size: 16px; font-weight: 400; font-style: normal;">Email: mpayami@aeoi.org.ir</div>
<div style="font-family: Tahoma; color: rgb(0, 0, 0); font-size: 16px; font-weight: 400; font-style: normal;">Phone: +98 (0)21 82066504</div>
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