<html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body><div dir="auto">Dear Anadani,<br>Check the cell_dynamics input variable and related. <<a href="https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1127">https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1127</a>><br><br><br>Kind regards.<br><br></div><br><br><div class="gmail_quote"><div dir="auto">On March 16, 2024 10:51:01 AM GMT+01:00, Jayraj Anadani <jayrajanadani@spuvvn.edu> wrote:</div><blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">
<div dir="auto">Hello QE community,<div dir="auto">I am performing an AIMD simulation of metallic alloys and encountering huge pressure(~50 to -50 Kbar) fluctuations, i wanted to set pressure around zero during NVT simulations with temperature reduction(reduce -T)or rescaling. Currently, I'm manually adjusting the box size after each certain MD steps (nstep-200) to fix this. Is there an automated way to maintain constant zero pressure? The barasat is available for NPT simulation but i am using "reduce -T" option so i can't do NPT simulation way.</div><div dir="auto">Or i can change some part of script in "dynamics_module.f90".</div><div dir="auto"><br></div><div dir="auto">Thanks</div><div dir="auto">Regards</div><div dir="auto"><br></div><div dir="auto">Jayraj Anadani</div><div dir="auto">SPU Research scholar</div><div dir="auto"><br></div></div>
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