1   # -------------------------------------------------------------           
   2   # Bulk Configuration                                                      
   3   # -------------------------------------------------------------           
   4                                                                             
   5   bulk_configuration = nlread('Pd100_CO.nc', BulkConfiguration)[-1]         
   6                                                                             
   7   # Add tags                                                                
   8   bulk_configuration.addTags('CO',          [4, 5])                         
   9   bulk_configuration.addTags('Pd',          [0, 1, 2, 3])                   
  10   bulk_configuration.addTags('Selection 0', [0, 1])                         
  11                                                                             
  12   # -------------------------------------------------------------           
  13   # Calculator                                                              
  14   # -------------------------------------------------------------           
  15                                                                             
  16   # Get the calculator settings from non-BSSE calculation.                  
  17   calculator = bulk_configuration.calculator()                              
  18   basis_set = calculator.basisSet()                                         
  19   exchange_correlation = calculator.exchangeCorrelation()                   
  20   numerical_accuracy_parameters = calculator.numericalAccuracyParameters()  
  21   poisson_solver = calculator.poissonSolver()                               
  22                                                                             
  23   # Create BSSE calculator.                                                 
  24   bsse_calculator = counterpoiseCorrected(LCAOCalculator, ["CO", "Pd"])     
  25   calculator = bsse_calculator(                                             
  26    basis_set=basis_set,                                                     
  27    exchange_correlation=exchange_correlation,                               
  28    numerical_accuracy_parameters=numerical_accuracy_parameters,             
  29    poisson_solver=poisson_solver,                                           
  30    )                                                                        
  31                                                                             
  32   bulk_configuration.setCalculator(calculator)                              
  33   nlprint(bulk_configuration)                                               
  34   bulk_configuration.update()                                               
  35   nlsave('Pd100_CO_cp.nc', bulk_configuration)                              
  36                                                                             
  37   # -------------------------------------------------------------           
  38   # Optimize Geometry                                                       
  39   # -------------------------------------------------------------           
  40   constraints = [0, 1]                                                      
  41                                                                             
  42   bulk_configuration = OptimizeGeometry(                                    
  43    bulk_configuration,                                                      
  44    max_forces=0.05*eV/Ang,                                                  
  45    max_steps=200,                                                           
  46    max_step_length=0.2*Ang,                                                 
  47    constraints=constraints,                                                 
  48    trajectory_filename='Pd100_CO_cp.nc',                                    
  49    disable_stress=True,                                                     
  50    optimizer_method=LBFGS(),                                                
  51    )                                                                        
  52   nlsave('Pd100_CO_cp.nc', bulk_configuration)                              
  53   nlprint(bulk_configuration)                                               
  54                                                                             
  55   # -------------------------------------------------------------           
  56   # Total Energy                                                            
  57   # -------------------------------------------------------------           
  58   total_energy = TotalEnergy(bulk_configuration)                            
  59   nlsave('Pd100_CO_cp.nc', total_energy)                                    
  60   nlprint(total_energy)    ''