Thank you for your answer,<br><br>I launched a new calculation with the most optimized geometry of the previous calculation.<br>After 67 steps the calculation did not converge.<br>Furthermore, the trend is fluctuating, in fact, looking at each step, the energy and internal pressure values are not slowly converging.<div>I think there is some error in the input</div><div><br></div><div>Some example steps:<br></div><div><br></div><div>-------- Informations at step = 20 ------------<br> Optimization Method = BFGS<br> Total Energy = -2786.7149770620<br> Internal Pressure [bar] = -56.1292626124<br> Real energy change = -0.0000281887<br> Predicted change in energy = -0.0000241958<br> Scaling factor = 0.0000000000<br> Step size = 0.0023312228<br> Trust radius = 0.4724315332<br> Decrease in energy = YES<br> Used time = 1345.608<br><br> Convergence check :<br> Max. step size = 0.0023312228<br> Conv. limit for step size = 0.0030000000<br> Convergence in step size = YES<br> RMS step size = 0.0006823469<br> Conv. limit for RMS step = 0.0015000000<br> Convergence in RMS step = YES<br> Max. gradient = 0.0014732410<br> Conv. limit for gradients = 0.0004500000<br> Conv. for gradients = NO<br> RMS gradient = 0.0001678103<br> Conv. limit for RMS grad. = 0.0003000000<br> Conv. in RMS gradients = YES<br> Pressure Deviation [bar] = -57.1425126124<br> Pressure Tolerance [bar] = 100.0000000000<br> Conv. for PRESSURE = YES</div><div><br></div><div> -------- Informations at step = 21 ------------<br> Optimization Method = BFGS<br> Total Energy = -2786.7149979500<br> Internal Pressure [bar] = -2209.5678997974<br> Real energy change = -0.0000208880<br> Predicted change in energy = -0.0000138917<br> Scaling factor = 0.0000000000<br> Step size = 0.0022754833<br> Trust radius = 0.4724315332<br> Decrease in energy = YES<br> Used time = 1376.350<br><br> Convergence check :<br> Max. step size = 0.0022754833<br> Conv. limit for step size = 0.0030000000<br> Convergence in step size = YES<br> RMS step size = 0.0005998616<br> Conv. limit for RMS step = 0.0015000000<br> Convergence in RMS step = YES<br> Max. gradient = 0.0101103659<br> Conv. limit for gradients = 0.0004500000<br> Conv. for gradients = NO<br> RMS gradient = 0.0005961090<br> Conv. limit for RMS grad. = 0.0003000000<br> Conv. for gradients = NO<br> Pressure Deviation [bar] = -2210.5811497974<br> Pressure Tolerance [bar] = 100.0000000000<br> Conv. for PRESSURE = NO<br> ---------------------------------------------------</div><div><br></div><div>-------- Informations at step = 22 ------------<br> Optimization Method = BFGS<br> Total Energy = -2786.6713087460<br> Internal Pressure [bar] = 48434.3786931764<br> Real energy change = 0.0436892040<br> Predicted change in energy = -4.2905769783<br> Scaling factor = 0.0050059206<br> Step size = 0.4724315332<br> Trust radius = 0.4724315332<br> Decrease in energy = NO<br> Used time = 1158.309<br><br> Convergence check :<br> Max. step size = 0.4724315332<br> Conv. limit for step size = 0.0030000000<br> Convergence in step size = NO<br> RMS step size = 0.0286236623<br> Conv. limit for RMS step = 0.0015000000<br> Convergence in RMS step = NO<br> Max. gradient = 0.1387194513<br> Conv. limit for gradients = 0.0004500000<br> Conv. for gradients = NO<br> RMS gradient = 0.0080861893<br> Conv. limit for RMS grad. = 0.0003000000<br> Conv. for gradients = NO<br> Pressure Deviation [bar] = 48433.3654431764<br> Pressure Tolerance [bar] = 100.0000000000<br> Conv. for PRESSURE = NO</div><div><br></div><div>....</div><div><br></div><div> -------- Informations at step = 66 ------------<br> Optimization Method = BFGS<br> Total Energy = -2786.7149997788<br> Internal Pressure [bar] = 401.0551035482<br> Real energy change = -0.0024535793<br> Predicted change in energy = -0.0019705816<br> Scaling factor = 0.5030910593<br> Step size = 0.0799790567<br> Trust radius = 0.4724315332<br> Decrease in energy = NO<br> Used time = 1241.233<br><br> Convergence check :<br> Max. step size = 0.0799790567<br> Conv. limit for step size = 0.0030000000<br> Convergence in step size = NO<br> RMS step size = 0.0074265499<br> Conv. limit for RMS step = 0.0015000000<br> Convergence in RMS step = NO<br> Max. gradient = 0.0047190415<br> Conv. limit for gradients = 0.0004500000<br> Conv. for gradients = NO<br> RMS gradient = 0.0003199135<br> Conv. limit for RMS grad. = 0.0003000000<br> Conv. for gradients = NO<br> Pressure Deviation [bar] = 400.0418535482<br> Pressure Tolerance [bar] = 100.0000000000<br> Conv. for PRESSURE = NO<br> ---------------------------------------------------<br><br>Thanks<br><br>Alberto<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">Il giorno domenica 11 dicembre 2022 alle 15:06:38 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;">Hi ?<div><br></div><div>If energy and internal pressure are slowly converging to a minimum, probably you need to run more iterations</div><div>Regards</div><div>Marcella<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Saturday, December 10, 2022 at 12:36:45 PM UTC+1 alberto 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">Hello cp2k users,<br>I want to study a crystal of YAG (Y3Al5O12) doped with Yb3 +.<br><br>The cation Yb(III) tends to replace Y(III), since the two cations have very similar ionic radii.<br>Hence Yb (III) occupies the dodecahedral sites of the crystal.<br>However, in the scientific literature it is hypothesized that a small percentage of doping Yb(III) can occupy the octahedral sites, i.e. Yb(III) replaces Al(III) cations.<br>This hypothesis is supported by recent spectroscopic evidence. The experimental data are present in the article <a href="https://doi.org/10.1016/j.jssc.2022.123577" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=it&q=https://doi.org/10.1016/j.jssc.2022.123577&source=gmail&ust=1671095295528000&usg=AOvVaw1-SA6vPQEIQQhnPhngr3yk">https://doi.org/10.1016/j.jssc.2022.123577</a><br><div><br></div><div>To simulate the distortions of the structure when Yb(III) occupies an octahedral site I started from the YAG cubic cell containing 160 atoms and replaced an octahedral Al(III) with Yb(III).<br><br>I managed to optimize the structure with the LDA functional, while with the PBE functional after 53 cycles the calculation did not converge.<br><br>I would like to optimize the structure with PBE to subsequently perform a pDos calculation and find the splitting of the 4f orbitals of Yb(III) when it is in the octahedral site and see if they are comparable with those shown in the image below<br><img alt="Yb_YAG_splitting_orbitals.jpg" width="534px" height="401px" src="https://groups.google.com/group/cp2k/attach/c63892b7b1d66/Yb_YAG_splitting_orbitals.jpg?part=0.1&view=1"><br>What can I improve in the input or what is wrong??<br><br>I share input and post the final part of output (file too big)</div><div><br></div><div> <br> !-----------------------------------------------------------------------------!<br><br> ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -2786.715103466123765<br><br> ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -2786.715103466123765<br><br> -------- Informations at step = 55 ------------<br> Optimization Method = BFGS<br> Total Energy = -2786.7151034661<br> Internal Pressure [bar] = -804.8902015897<br> Real energy change = -0.0000086535<br> Predicted change in energy = -0.0000022936<br> Scaling factor = 0.0309001301<br> Step size = 0.0011175379<br> Trust radius = 0.4724315332<br> Decrease in energy = NO<br> Used time = 1219.940<br><br> Convergence check :<br> Max. step size = 0.0011175379<br> Conv. limit for step size = 0.0030000000<br> Convergence in step size = YES<br> RMS step size = 0.0001385820<br> Conv. limit for RMS step = 0.0015000000<br> Convergence in RMS step = YES<br> Max. gradient = 0.0037177331<br> Conv. limit for gradients = 0.0004500000<br> Conv. for gradients = NO<br> RMS gradient = 0.0002540531<br> Conv. limit for RMS grad. = 0.0003000000<br> Conv. in RMS gradients = YES<br> Pressure Deviation [bar] = -805.<a href="tel:(903)%20451-5897" value="+19034515897" rel="nofollow" target="_blank">9034515897</a><br> Pressure Tolerance [bar] = 100.0000000000<br> Conv. for PRESSURE = NO<br> ---------------------------------------------------<br> Estimated peak process memory after this step [MiB] 1354<br><br>Thank you<br></div></blockquote></div></blockquote></div>
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