!This input file is meant for a ground state calculation of Al2(CH3)6 before XAS_TDP                 
&GLOBAL                                                                                              
   PROJECT  part1             !project name, useful to keep track of produced files                  
   RUN_TYPE ENERGY                                                                                   
&END GLOBAL                                                                                          
                                                                                                     
&FORCE_EVAL                                                                                          
   METHOD QS
   &DFT                                                                                              
      !where to find all-electron basis sets and potentials                                          
      BASIS_SET_FILE_NAME  EMSL_BASIS_SETS                                                           
      POTENTIAL_FILE_NAME  POTENTIAL                                                                 
                                                                                                     
      &QS                                                                                            
         METHOD GAPW          !GAPW for all-electron                                                 
      &END QS                                                                                        
                                                                                                     
      &POISSON                !Necessary to define POISSON section in non-perdiodic                  
         PERIODIC NONE        !boudary conditions as the default assumes PBCs                        
         POISSON_SOLVER MT                                                                           
      &END POISSON                                                                                   
                                                                                                     
      &SCF                                                                                           
         MAX_SCF    50                                                                               
         EPS_SCF    1.0E-08  !high quality ground state required for XAS_TDP                         
         SCF_GUESS  RESTART  !to avoid recomputing when we can                                       
      &END SCF                                                                                       
                                                                                                     
      &MGRID                                                                                         
         CUTOFF 600                                                                                  
      &END                                                                                           
                                                                                                     
      &XC                                                                                            
         &XC_FUNCTIONAL                !the stendard PBE functional, the LIBXC way                   
            &LIBXC                                                                                   
               FUNCTIONAL GGA_C_PBE                                                                  
            &END LIBXC                                                                               
            &LIBXC                                                                                   
               FUNCTIONAL GGA_X_PBE                                                                  
            &END LIBXC                                                                               
         &END XC_FUNCTIONAL                                                                          
      &END XC                                                                                        
                                                                                                     
   &END DFT                                                                                          
                                                                                                     
   &SUBSYS                                                                                           
      &CELL                                                                                          
         ABC 10.0 10.0 10.0           !Big enough cell, we don't want density to spread out of it    
         PERIODIC NONE                !Need to specify non-periodicity here too                      
      &END CELL                                                                                      
      &TOPOLOGY                                                                                      
         !define the structure externally => reuse the same file all the way                         
         COORD_FILE_NAME geometry.xyz                                                                
         COORD_FILE_FORMAT xyz                                                                       
         &CENTER_COORDINATES                                                                         
         &END CENTER_COORDINATES                                                                     
      &END TOPOLOGY                                                                                  
    &KIND H                                                                                          
      BASIS_SET Ahlrichs-pVDZ         !Kinds are described by all-electron potentials and            
      POTENTIAL ALL                   !double-zeta quality all-electron basis sets                   
    &END KIND                                                                                        
    &KIND C                                                                                          
      BASIS_SET Ahlrichs-pVDZ                                                                        
      POTENTIAL ALL                                                                                  
    &END                                                                                             
    &KIND Al                                                                                         
      BASIS_SET Ahlrichs-pVDZ                                                                        
      POTENTIAL ALL                                                                                  
    &END                                                                                             
   &END SUBSYS                                                                                       
&END FORCE_EVAL