[Pw_forum] A little question about total energy
zyli
zyli at 263.sina.com
Fri May 16 14:29:30 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
zyli
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