Nickel cell optimization

Alex nedo... at gmail.com
Tue Sep 23 00:26:18 CEST 2014


Hi everyone. I'm trying to optimize a periodic (6x6x6) lattice of nickel 
using either CELL_OPT or GEO_OPT (input attached). The simulation's been 
running for several days on 8 cores, no SCF updates, it just hangs at

 *******************************************************************************
 ***                     STARTING GEOMETRY OPTIMIZATION                     
 ***
 ***                           CONJUGATE GRADIENTS                         
  ***
 *******************************************************************************

 Spin 1

 Number of electrons:                                                       
   9
 Number of occupied orbitals:                                               
   9
 Number of molecular orbitals:                                             
   26

 Spin 2

 Number of electrons:                                                       
   9
 Number of occupied orbitals:                                               
   9
 Number of molecular orbitals:                                             
   26

 Number of orbital functions:                                               
  26
 Number of independent orbital functions:                                   
  26

 Extrapolation method: initial_guess


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy   
 Change
  
------------------------------------------------------------------------------


 BFGS minimizer doesn't seem like an option with this system size, so I 
used CG... Am I doing something seriously wrong?

Thank you.
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