<html xmlns:v="urn:schemas-microsoft-com:vml" xmlns:o="urn:schemas-microsoft-com:office:office" xmlns:w="urn:schemas-microsoft-com:office:word" xmlns:m="http://schemas.microsoft.com/office/2004/12/omml" xmlns="http://www.w3.org/TR/REC-html40"><head><meta http-equiv=Content-Type content="text/html; charset=us-ascii"><meta name=Generator content="Microsoft Word 15 (filtered medium)"><style><!--
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</o:shapelayout></xml><![endif]--></head><body lang=ZH-CN link="#0563C1" vlink="#954F72" style='word-wrap:break-word;text-justify-trim:punctuation'><div class=WordSection1><p class=MsoNormal><span lang=EN-US>Dear QE-Users,<br><br>In QE 7.0, I noticed that the calculation choice for cp.x can also be </span>‘<span lang=EN-US>relax</span>’<span lang=EN-US>, </span>‘<span lang=EN-US>vc-relax</span>’<span lang=EN-US>, </span>‘<span lang=EN-US>scf</span>’<span lang=EN-US>, and </span>‘<span lang=EN-US>nscf</span>’ <span lang=EN-US>which are the key functions of pw.x. But the other parameters in cp.x are far less than the pw.x, for instance, it is known that K point cannot be set in cp.x.<br><br>Could anyone help to explain the difference between pw.x and cp.x for </span>‘<span lang=EN-US>relax</span>’<span lang=EN-US>, </span>‘<span lang=EN-US>ve-relax</span>’<span lang=EN-US> calculation. <br><br>Because I am trying to do some CPMD simulation which can only be done with cp.x, I hope to use cp.x for </span>‘<span lang=EN-US>relax</span>’<span lang=EN-US> and </span>‘<span lang=EN-US>vc-relax</span>’<span lang=EN-US> calculation to keep the consistence of parameters in the whole process.<br><br>Any comments or suggestions will be much appreciated.<br><br>All the best,<br>Kejiang<o:p></o:p></span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span lang=EN-US>-------------------------------------------------<br></span><span lang=EN-US style='font-size:9.0pt'>Dr. Kejiang Li<br>School of Metallurgical and Ecological Engineering,<br>University of Science and Technology Beijing<br>Xueyuan Rd., Haidian District, Beijing 100083, P. R. China</span><span lang=EN-US style='font-size:7.5pt'><br><a href="https://kejiangli.com/" target="_blank">https://kejiangli.com/</a></span><span lang=EN-US style='font-size:9.0pt'><o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p></div></body></html>