[Pw_forum] A little question about total energy

zyli zyli at 263.sina.com
Fri May 16 14:52:58 CEST 2003

Dear PWSCF users

   In the output of PWSCF, the energy partitions are list
following the total energy as I pasted below. I found
that the total energy is not equal to the sum of those listed
partitions. Then what are the unlisted contributions to the 
total energy? Seems not only the energy of ion-ion interaction.

!    total energy              =   -62.07569469 ryd
     estimated scf accuracy    <     0.00000799 ryd

     band energy sum           =   -14.82580512 ryd
     one-electron contribution =   -98.79712762 ryd
     hartree contribution      =    51.10053218 ryd
     xc contribution           =   -14.02297161 ryd
     ewald contribution        =    -0.34484385 ryd
     scf in/out correction     =     0.02901784 ryd
     correction for metals     =    -0.01128379 ryd

Best Wishes 


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