[CP2K-user] [CP2K:18218] Re: CELL_OPT

[alberto]

Hi Marcella

I have optimized the geometry of Yb:YAG using the PBE functional.
I used another simulation cell.
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).

I am attaching the final part of the output:


 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:           
 -1505.811009207073766

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:           
 -1505.811009207073766

 --------  Informations at step =    28 ------------
  Optimization Method        =                 BFGS
  Total Energy               =     -1505.8110092071
  Internal Pressure [bar]    =        82.6042114094
  Real energy change         =        -0.0000031903
  Predicted change in energy =        -0.0000039963
  Scaling factor             =         0.0000000000
  Step size                  =         0.0017318343
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =             1243.723

  Convergence check :
  Max. step size             =         0.0017318343
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                  YES
  RMS step size              =         0.0002854706
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                  YES
  Max. gradient              =         0.0007807340
  Conv. limit for gradients  =         0.0009000000
  Conv. in gradients         =                  YES
  RMS gradient               =         0.0000835216
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. in RMS gradients     =                  YES
  Pressure Deviation [bar]   =        81.5909614094
  Pressure Tolerance [bar]   =       100.0000000000
  Conv. for  PRESSURE        =                  YES
 ---------------------------------------------------
 Estimated peak process memory after this step [MiB]                       
 1109

 *******************************************************************************
 ***                    GEOMETRY OPTIMIZATION COMPLETED                     
 ***
 *******************************************************************************

.... etc...

 -------------------------------------------------------------------------------
  **** **** ******  **  PROGRAM ENDED AT                 2022-12-19 
07:44:51.220
 ***** ** ***  *** **   PROGRAM RAN ON                               
 r514c06n02
 **    ****   ******    PROGRAM RAN BY                                 
 bpatrizi
 ***** **    ** ** **   PROGRAM PROCESS ID                               
 575313
  **** **  *******  **  PROGRAM STOPPED IN       
/g100_work/IscrC_COMPYAG/Yb_YAG

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

Thanks


Alberto

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