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<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 Matteo,</div>
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<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 again.</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 fact "pw.x" reproduces correctly what I expected, and the second scf ended just doing 2 iterations, as I expected. So, I got the answer.</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%;">The problem was that for the second scf I used "thermo_pw.x" (instead of "pw.x"), and this code DOES_NOT_READ the density from saved file and ONLY_READS wfcs from the saved files.</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%;">Thank you again.</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%;">Bests,</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</div>
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<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 via users <users@lists.quantum-espresso.org><br />
To: "Matteo Cococcioni" <matteo.cococcioni@unipv.it>, "Quantum ESPRESSO users Forum" <users@lists.quantum-espresso.org><br />
Date: Tue, 13 Dec 2022 14:54:45 +0330<br />
Subject: Re: [QE-users] using occupation matricx 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 Matteo,</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%;">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%;">Thank you for your reply.</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 fact, when I start a new scf, but using "startingpot='file'" & "startingwfc='file', and in addition "occupation='fixed'", then the starting point of new scf should be the last step of the previous scf. Isn't it? But I did not get that, and so I switeched off all "starting_ns_eigenvalue" to be sure if they affect the result, but did not succeed.</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%;">To summarize, I expect to get the result when I would "restart" a clean end of scf when I feed the scf the values of "startingpot", "startingwfc", and "scf occupation matrix".</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%;">Please correct me if I am not correct.</div>
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<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%;">Bests,</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</div>
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<div>Dear Mahmoud </div>
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<div>the occupations are written on disk at the end of the self-consistent cycle of a DFT+U calculation (you need a finite U at least).</div>
<div>if you restart a DFT+U calculation from a previous one, reading the potential that was saved,</div>
<div>the code will automatically read also the occupations. I don't think you can read only the occupations at the moment, although it would not be hard to implement.</div>
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<div>Best regards,</div>
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<div>Matteo</div>
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<div class="gmail_attr" dir="ltr">Il giorno mar 13 dic 2022 alle ore 09:56 Mahmoud Payami Shabestari via users <<a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>> ha scritto:</div>
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<div style="font-size:16px;font-family:Tahoma;color:rgb(0,0,0);font-weight:400;font-style:normal;background:none 0% 0% repeat scroll rgba(0,0,0,0)">Dear All,</div>
<div style="font-size:16px;font-family:Tahoma;color:rgb(0,0,0);font-weight:400;font-style:normal;background:none 0% 0% repeat scroll rgba(0,0,0,0)"> </div>
<div style="font-size:16px;font-family:Tahoma;color:rgb(0,0,0);font-weight:400;font-style:normal;background:none 0% 0% repeat scroll rgba(0,0,0,0)">Hi.</div>
<div style="font-size:16px;font-family:Tahoma;color:rgb(0,0,0);font-weight:400;font-style:normal;background:none 0% 0% repeat scroll rgba(0,0,0,0)">For starting an scf run in DFT+U, how can I input the selfconsistent occupation matrix of a previous run? That is, how can I save a selfconsistent occupation matrix in a first run, and how can I input that to a second scf run?</div>
<div style="font-size:16px;font-family:Tahoma;color:rgb(0,0,0);font-weight:400;font-style:normal;background:none 0% 0% repeat scroll rgba(0,0,0,0)">Any comments is highly appreciated.</div>
<div style="font-size:16px;font-family:Tahoma;color:rgb(0,0,0);font-weight:400;font-style:normal;background:none 0% 0% repeat scroll rgba(0,0,0,0)"> </div>
<div style="font-size:16px;font-family:Tahoma;color:rgb(0,0,0);font-weight:400;font-style:normal;background:none 0% 0% repeat scroll rgba(0,0,0,0)">Best regards,</div>
<div style="font-size:16px;font-family:Tahoma;color:rgb(0,0,0);font-weight:400;font-style:normal;background:none 0% 0% repeat scroll rgba(0,0,0,0)">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"> </div>
<div style="font-family:Tahoma;color:rgb(0,0,0);font-size:16px;font-weight:400;font-style:normal">NSTRI, AEOI, Tehran, Iran</div>
<div style="font-family:Tahoma;color:rgb(0,0,0);font-size:16px;font-weight:400;font-style:normal">Email: <a href="mailto:mpayami@aeoi.org.ir" target="_blank">mpayami@aeoi.org.ir</a></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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<div>Matteo Cococcioni</div>
<div>Department of Physics</div>
University of Pavia<br />
Via Bassi 6, I-27100 Pavia, Italy<br />
tel +39-0382-987485
<div>e-mail <a href="mailto:matteo.cococcioni@unipv.it" target="_blank">matteo.cococcioni@unipv.it</a></div>
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