Hi Marcella<br><br>I have optimized the geometry of Yb:YAG using the PBE functional.<br>I used another simulation cell.<br>I started from this primitive cell https://github.com/computron/MaterialsCoord/blob/master/test_structures/garnets/Y3Al5O12_mp-3050_primitive.cif and replaced an octahedral Al(III) with Yb(III).<br><br>I am attaching the final part of the output:<div><br></div><div><br> ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -1505.811009207073766<br><br> ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -1505.811009207073766<br><br> --------  Informations at step =    28 ------------<br>  Optimization Method        =                 BFGS<br>  Total Energy               =     -1505.8110092071<br>  Internal Pressure [bar]    =        82.6042114094<br>  Real energy change         =        -0.0000031903<br>  Predicted change in energy =        -0.0000039963<br>  Scaling factor             =         0.0000000000<br>  Step size                  =         0.0017318343<br>  Trust radius               =         0.4724315332<br>  Decrease in energy         =                  YES<br>  Used time                  =             1243.723<br><br>  Convergence check :<br>  Max. step size             =         0.0017318343<br>  Conv. limit for step size  =         0.0030000000<br>  Convergence in step size   =                  YES<br>  RMS step size              =         0.0002854706<br>  Conv. limit for RMS step   =         0.0015000000<br>  Convergence in RMS step    =                  YES<br>  Max. gradient              =         0.0007807340<br>  Conv. limit for gradients  =         0.0009000000<br>  Conv. in gradients         =                  YES<br>  RMS gradient               =         0.0000835216<br>  Conv. limit for RMS grad.  =         0.0003000000<br>  Conv. in RMS gradients     =                  YES<br>  Pressure Deviation [bar]   =        81.5909614094<br>  Pressure Tolerance [bar]   =       100.0000000000<br>  Conv. for  PRESSURE        =                  YES<br> ---------------------------------------------------<br> Estimated peak process memory after this step [MiB]                        1109<br><br> *******************************************************************************<br> ***                    GEOMETRY OPTIMIZATION COMPLETED                      ***<br> *******************************************************************************<br><br>.... etc...</div><div><br> -------------------------------------------------------------------------------<br>  **** **** ******  **  PROGRAM ENDED AT                 2022-12-19 07:44:51.220<br> ***** ** ***  *** **   PROGRAM RAN ON                                r514c06n02<br> **    ****   ******    PROGRAM RAN BY                                  bpatrizi<br> ***** **    ** ** **   PROGRAM PROCESS ID                                575313<br>  **** **  *******  **  PROGRAM STOPPED IN       /g100_work/IscrC_COMPYAG/Yb_YAG<br><br>Now I continue with the calculation of the density of the states and refer to the exercise https://www.cp2k.org/exercises:2017_uzh_cmest:pdos<br><br>Thanks<br><br><br>Alberto<br><br></div>

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