<div><br /></div><div><br /></div>Dear Simone <div><br /></div><div>It is all correct. The keyword TEMPERATURE within the thermal region is used for initialisation of the velocities</div><div><br /></div><div>Kind regards</div><div>Marcella<br /><br /></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Friday, February 10, 2023 at 2:48:21 AM UTC+1 Simone Ritarossi wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Dear Marcella,<br>Thanks for your reply. I want to ask you for some clarification on the input part to be added:<br><br>1) If I set DO_LANGEVIN_DEFAULT F and DO_LANGEVIN F I am associating my thermal region with an NVE molecular dynamics, right? I just want to "force" the titanium atoms to thermalise at 600 K, respecting a LANGEVIN. I must therefore choose .TRUE., right?<br><br>2) If I exclude NOISY_GAMMA_REGION, I am associating the thermal region with the NOISY_GAMMA_REGION chosen on the total system, right?<br><br>3) TEMP_TOL helps me with thermalisation, however doesn't this create 'non-physical' molecular dynamics, i.e. molecular dynamics from which I cannot extract dynamic properties such as the diffusion coefficient? <br><br>4) About LIST: I follow the implicit numbering of the atoms in the input file, right?<br><br>Many thanks in advance,<br>Simone<br><br>&THERMAL_REGION<br> DO_LANGEVIN_DEFAULT T<br> &DEFINE_REGION<br> DO_LANGEVIN T<br> LIST n1..n2<br> TEMPERATURE 600<br> #NOISY_GAMMA_REGION 2.1999999999999998E-04<br> #TEMP_TOL 50<br> &END DEFINE_REGION<br> &END THERMAL_REGION<br><div class="gmail_quote"><div dir="auto" class="gmail_attr">Il giorno mercoledì 8 febbraio 2023 alle 11:59:56 UTC+1 Marcella Iannuzzi ha scritto:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Dear Simone, <div><br></div><div>You may define the thermal regions and set tuned noisy gamma for each region independently.</div><div><a href="https://manual.cp2k.org/cp2k-2022_1-branch/CP2K_INPUT.html" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://manual.cp2k.org/cp2k-2022_1-branch/CP2K_INPUT.html&source=gmail&ust=1676130386564000&usg=AOvVaw3cZK4uTa1sciZG8s6OITws">CP2K_INPUT</a> / <a href="https://manual.cp2k.org/cp2k-2022_1-branch/CP2K_INPUT/MOTION.html" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://manual.cp2k.org/cp2k-2022_1-branch/CP2K_INPUT/MOTION.html&source=gmail&ust=1676130386564000&usg=AOvVaw2E_IVMwwZMxE0imNAoFj9g">MOTION</a> / <a href="https://manual.cp2k.org/cp2k-2022_1-branch/CP2K_INPUT/MOTION/MD.html" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://manual.cp2k.org/cp2k-2022_1-branch/CP2K_INPUT/MOTION/MD.html&source=gmail&ust=1676130386564000&usg=AOvVaw1BuMhIkEK-chk-i8QRQQ4g">MD</a> / <a href="https://manual.cp2k.org/cp2k-2022_1-branch/CP2K_INPUT/MOTION/MD/THERMAL_REGION.html" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://manual.cp2k.org/cp2k-2022_1-branch/CP2K_INPUT/MOTION/MD/THERMAL_REGION.html&source=gmail&ust=1676130386564000&usg=AOvVaw3sX7hExGmLFXQM1f6q3XD7">THERMAL_REGION</a> / <a href="https://manual.cp2k.org/cp2k-2022_1-branch/CP2K_INPUT/MOTION/MD/THERMAL_REGION/DEFINE_REGION.html" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://manual.cp2k.org/cp2k-2022_1-branch/CP2K_INPUT/MOTION/MD/THERMAL_REGION/DEFINE_REGION.html&source=gmail&ust=1676130386564000&usg=AOvVaw0U9p5fpjc7AxL0gSF6Z3uN">DEFINE_REGION</a></div><div><br>Regards</div><div>marcella</div><div><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Monday, February 6, 2023 at 5:25:48 PM UTC+1 <a rel="nofollow">sim.ri...@gmail.com</a> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div>Dear cp2k-users,</div><br>I have thermalisation problems with my heterostructure, consisting of a GST + TiTe2 (633 atoms), where I consider van der Waals interactions (with DFT-D3). Initially I have a relaxed structure (CELL_OPT), which I want to thermalise at 600K. I am using the SGCPMD (&LANGEVIN). The problem is that the titanium atoms do not thermalise at 600K, but at a lower temperature, whereas the other atoms do so acceptably. I have also tried thermalising initially with an NVT and then using SGCPMD, but the problem persists. <br>I cannot use TEMP_TOL so as not to affect dynamic properties such as diffusion etc etc.<br><br>This also happens at 1300K (melting of GST). <br><br>In general, I have tried different gamma values. <br><br>I attached the input file.<br><br>Many thanks in advance,<br>Simone<br><br></blockquote></div></blockquote></div></blockquote></div>
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