<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> Thank you for your reply. As far as I have understood there are several ways to keep the electron wave functions close to the Born-Oppenheimer surface. One of them is as you are doing by, electron dynamics = "cg". Another one is the ensemble-DFT approach. I have put my questions for the ensemble-DFT approach under the topic, Ensemble_DFT simulation. Ensemble-DFT also does cg-minimization of electron wavefunctions (in an outer loop) in combination with updating the electron occupancy (in an inner loop). As you I am also trying to optimize the atomic structure of a cluster placed inside vacuum in a box. My computational facility is limited. So, till now I have only been able to simulate till 0.1 ps. So far the change in atomic structure from the input perfect crystal-fragment is reasonable. </div><div><br></div><div>However I am getting a note,</div><div><br></div><div>NOTE : eigenvalues are not computed without ortho</div><div>And the reported eigenvalues are all zeros</div><div><br></div><div>I am concerned with this NOTE as, I think the eigen values are required to calculate the smearing of the electrons.</div><div><br></div><div>So, today my question to you is the following. Did you get this NOTE too?</div><div><br></div><div>Thank you,</div><div>Best regards,</div><div>Krishnendu</div><div><br></div><div><br></div><div>-----------------------------------------------------------------------------------you wrote:</div><div><br></div><div>It is a cluster inside a 20 A box to remove periodicity. But that cluster</div><div>is a part of large MD simulated position coordinates file of 10000 atoms.</div><div><br></div><div>Thank you</div><div>Regards</div><div>Jayraj Anadani</div><div><br></div><div>On Sun, 2 Oct, 2022, 10:15 am KRISHNENDU MUKHERJEE, <krishnendu at nmlindia.org></div><div>wrote:</div><div><br></div><div>></div><div>> Dear Dr. Jayraj Anadani,</div><div>></div><div>> Is your input atomic structure is a cluster inside vacuum in a box or it</div><div>> is a supercell?</div><div>></div><div>> Thank you,</div><div>> Regards,</div><div>> Krishnendu</div><div>></div><div>></div><div>> -------------------------------------------------------------------------------------------------</div><div>> You wrote:</div><div>> In my case, I have a system of 54 zrcu atoms. i want to melt it at higher</div><div>> temperatures above 2000K and then i will do quenching to get amorphorse</div><div>> metallic alloys state.</div><div>> But shorter time step in cg method give more time consuming. So i choose dt</div><div>> = between 30 to 60 and in order to get equilibrium at high temperatures i</div><div>> took nstep = above 500.</div><div>> For equilibrium i have to run continue till 3 to 5 ps to get randomisation</div><div>> so it took large time to complete.</div><div>> Any suggestions ?</div><div>></div><div>> Thank you</div><div>> Jayraj Anadani</div></div><div><br></div><div data-marker="__SIG_PRE__"></div></div>
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