<html><body><div style="font-family: arial, helvetica, sans-serif; font-size: style=" font-size:="" 12pt;="" color:="" #000000"=""><div><br></div><div><div>Dear Jayraj Anadani,</div><div><br></div><div>As far as I remember yours AIMD calculation was for 54 Zr_Cu atoms which was in the form of a cluster inside vacuum in a box. But I guess the LAMMPS simulation is for a Supercell, that is, there is no vacuum. So, in case of AIMD the atoms see a surface while for the LAMMPS calculation there is no surface. So, I guess there is a difference between your AIMD and LAMMPS simulations.</div><div><br></div><div>Regards,</div><div>Krishnendu</div></div><div><br></div><div>--------------------------------------------------------------------------------------------------------------------------------------</div><div> <!--StartFragment--><span style="color: #000000; font-family: arial, helvetica, sans-serif; font-size: 16px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; orphans: 2; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; background-color: #ffffff; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial; display: inline !important; float: none;" data-mce-style="color: #000000; font-family: arial, helvetica, sans-serif; font-size: 16px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; orphans: 2; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-text-stroke-width: 0px; background-color: #ffffff; text-decoration-thickness: initial; text-decoration-style: initial; text-decoration-color: initial; display: inline !important; float: none;">On Mon, 7 Nov, 2022, Jayraj Anadani wrote:</span></div><div><br data-mce-bogus="1"></div><div><br data-mce-bogus="1"></div><div><div>Thank you sir</div><div><br></div><div>On Mon, 7 Nov, 2022, 7:04 pm Kazume NISHIDATE, <nisidate at iwate-u.ac.jp></div><div>wrote:</div><div><br></div><div>> Dear Jayraj Anadani</div><div>></div><div>> > AIMD procedure, i am only taking 54 atomic supercell according to</div><div>> > CPMD procedure. And also , for taking 'one MD step' of 10000 atoms</div><div>></div><div>> Than, take the time averaged RDF of the cp.x calculation, 1000 to</div><div>> 2000 MD steps may be enough. You can get a smooth RDF graph thanks</div><div>> to the 'Ergodic theory'.</div><div>></div><div>></div><div>></div><div>> 西館数芽</div><div>> Kazume NISHIDATE Ph.D</div></div><div><br></div><div data-marker="__SIG_PRE__"></div></div>
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