[CP2K-user] [CP2K:14317] Broken Symmetry and MULTIPLICITY

[DMITRII Drugov]

Thank you for reply! I created two Si (100) systems with alpha beta gamma 
90 90 90 and 90 90 120. The first system did't show any sign of convergence 
within 10 hours of simulation, whereas other fully converged (with 120 
gamma degrees) at DZVP level within 19 hours.  The system with 90 90 120 
cell parameters performed about 66 steps  within 19 hours, but the other 90 
90 90 system performed only 2 steps for 10 hours. Before doing simulation, 
I created slab in avogadro and put in CP2K later. I wasn't sure should I 
choose 90 90 90 or 90 90 120 degree, as I saw smb published a work for Si 
(100) with 90 90 120 degrees cell parameters.
Here is my and ouput file for system with 90 90 120 cell angels. 

  Total Charge                                                            
0.002
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              
 -6.901440296115577


 --------  Informations at step =    66 ------------
  Optimization Method        =                LBFGS
  Total Energy               =        -6.9014402961
  Real energy change         =        -0.0000072318
  Decrease in energy         =                  YES
  Used time                  =              883.680

  Convergence check :
  Max. step size             =         0.0025436647
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                  YES
  RMS step size              =         0.0006204331
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                  YES
  Max. gradient              =         0.0001874079
  Conv. limit for gradients  =         0.0004500000
  Conv. in gradients         =                  YES
  RMS gradient               =         0.0000472944
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. in RMS gradients     =                  YES
 ---------------------------------------------------

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