<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=iso-8859-2">
<style type="text/css" id="owaparastyle"> gfidisc.ncbj.gov.pl {color:black; !important} </style>
<meta name="application-name" content="gfidisc.ncbj.gov.pl "> </head>
<body>
<div style="direction: ltr;font-family: Tahoma;color: #000000;font-size: 10pt;">
<div>Kind developers, </div>
<div><br>
</div>
<div>I write to ask you regarding a technicality in the description and usage of cp.x, in particular regarding metals.
<br>
</div>
<div><br>
</div>
<div>As far as I understood ensemble DFT is a sort of experimental stage, but still, following the input description of cp.x I have some doubt on either how the description suggests to work with it either its actual way of working in the code<br>
</div>
<div><br>
</div>
<div>Let me write here what I understood from the cp.x page should be done in order to work with CPMD with metals.
<br>
</div>
<div><br>
</div>
<div>Since a smearing is needed, there is the need of setting <br>
</div>
<div>
<ul style="font-family: Tahoma; font-size: 10pt;">
<li>occupations='ensemble'</li></ul>
</div>
<div>which should force the electron_dynamics to be <br>
</div>
<div>
<ul style="font-family: Tahoma; font-size: 10pt;">
<li>electron_dynamics='cg'</li></ul>
</div>
<div>and</div>
<div>
<ul style="font-family: Tahoma; font-size: 10pt;">
<li>tcg='.TRUE.'</li></ul>
</div>
<div>and the orthogonalization to be set all the time to<br>
</div>
<div>
<ul style="font-family: Tahoma; font-size: 10pt;">
<li>othorgonalization='Gram_Schmidt'</li></ul>
</div>
<div>which however is not suggested to be used to avoid incurring in incorrect energies and eigenvalues.
<br>
</div>
<div><br>
</div>
<div>Am I losing some detail or is is as I have written? If the only way of doing this is setting Gram Schmidt orthogonalization for all the steps, does it mean that CP with metals is impractical?
<br>
</div>
<div><br>
</div>
<div>Would you suggest moving to BOMD for this kind of problem?<br>
</div>
<div><br>
</div>
<div>Thank you in advance for your support <br>
</div>
<div><br>
<div style="font-family:Tahoma; font-size:13px">
<div style="font-family:Tahoma; font-size:13px">
<div>Best regards, <br>
</div>
<div><br>
</div>
<div>Dario Massa</div>
<div><font size="3"><br>
</font></div>
<div><font size="3">----------------------------</font></div>
<div><font size="2">Ph.D. specialist at NOMATEN, <br>
</font></div>
<div><font size="2">Center of Excellence in Multifunctional Materials<br>
</font></div>
<div><font size="2">Address: <span style="background-color:rgb(255,255,255); font-size:14px; color:rgb(32,33,36)">
Andrzeja Sołtana 7, 05-400, </span><span style="background-color:rgb(255,255,255)">Otwock, Poland</span></font></div>
<div><font size="2">Cellphone: +48 695 785 698</font></div>
<div><font size="2"><br>
</font></div>
<div><br>
</div>
</div>
</div>
</div>
</div>
<p class="gfidisc.ncbj.gov.pl" id="gfidisc.ncbj.gov.pl" style="gfidisc.ncbj.gov.pl"></p><a id="gfidisc.ncbj.gov.pl" title="gfidisc.ncbj.gov.pl" href="gfidisc.ncbj.gov.pl" class="gfidisc.ncbj.gov.pl" style="text-decoration: none !important;"></a><gfidisc.ncbj.gov.pl/><h1 class="gfidisc.ncbj.gov.pl" style="gfidisc.ncbj.gov.pl"></h1><p><span style="font-family: Arial; font-size: 10px;">Administratorem Państwa danych osobowych jest <a href="https://www.ncbj.gov.pl" target="_blank">Narodowe Centrum Badań Jądrowych</a>, ul. Andrzeja Sołtana 7, 05-400 Otwock, zgodnie z przepisami RODO oraz zgodnie z obowiązującymi przepisami prawa. Szczegółowe informacje w zakresie przetwarzania Państwa danych osobowych znajdują się na stronie internetowej <a href="https://www.ncbj.gov.pl/klauzula-informacyjna-o-przetwarzaniu-danych-osobowych" target="_blank">https://www.ncbj.gov.pl/klauzula-informacyjna-o-przetwarzaniu-danych-osobowych</a>.</span></p>
<p><span style="font-family: Arial; font-size: 10px;">The Administrator of your personal data is <a href="https://www.ncbj.gov.pl/en" target="_blank">National Centre for Nuclear Research</a>, at Andrzeja Sołtana 7, 05-400 Otwock, in accordance with the provisions of the GDPR and in accordance with the applicable law. Detailed information on the processing of your personal data can be found on the website <a href="https://www.ncbj.gov.pl/en/information-clause-personal-data-processing" target="_blank">https://www.ncbj.gov.pl/en/information-clause-personal-data-processing</a>.</span></p><p class="gfidisc.ncbj.gov.pl" id="gfidisc.ncbj.gov.pl" style="gfidisc.ncbj.gov.pl"></p><a id="gfidisc.ncbj.gov.pl" title="gfidisc.ncbj.gov.pl" href="gfidisc.ncbj.gov.pl" class="gfidisc.ncbj.gov.pl" style="text-decoration: none !important;"></a><gfidisc.ncbj.gov.pl/><h1 class="gfidisc.ncbj.gov.pl" style="gfidisc.ncbj.gov.pl"></h1></body>
</html>