DPGEN CP2K fp: SCF run NOT converged #1771
              
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                      chenyuping6
                    
                  
                
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I used CP2K to run four 10-ps AIMD simulations starting from configurations in sys_configs. Each AIMD simulation output a structure every 100 fs, resulting in 400 init_data_sys structures. The issue is that when I continue running FP (force projection) calculations with CP2K using these structures, I consistently get the error: *** WARNING in qs_scf.F:601 :: SCF run NOT converged ***. I’ve modified the input.inp template and standards multiple times, but the error persists. How can I resolve this?
machine.json
param.json
input-inp.txt
output.txt
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