[Pw_forum] What does total energy contain?

[xirainbow]

Dear Wu:
            In C.pz-hgh.UPF, you can find :
 total_psenergy="0.000000000000000E+000"
pseudo_energy="-1.002687685316557E+000"
pseudo_energy="-3.982653648547184E-001"

            In C.pw-mt_fhi.UPF, you can find :
total_psenergy="0.000000000000000E+000"
pseudo_energy="0.000000000000000E+000"
pseudo_energy="0.000000000000000E+000"




On Thu, Jun 20, 2013 at 12:28 AM, Yantao Wu <ywu at g.hmc.edu> wrote:
> So it doesn't add the pre-calculated core electron energy into the total
> energy in the end?
>
>
> On Wed, Jun 19, 2013 at 12:04 AM, xirainbow <nkxirainbow at gmail.com> wrote:
>>
>> Dear Wu:
>>              I think the scf total energy contains Madelung energy.
>>              I do not think pseudopotential takes the core electron
>> energy into account.
>>
>> On Wed, Jun 19, 2013 at 2:20 AM, Yantao Wu <ywu at g.hmc.edu> wrote:
>> > Dear QE,
>> >
>> > In a scf calculation, I'm wondering whether the output total energy
>> > contains
>> > the energy of the core electrons. Does the use of pseudopotential mean
>> > that
>> > only the energy due to the valence electrons is included in total
>> > energy?
>> > Also I assume that Madelung energy of the system is included in total
>> > energy, right?
>> >
>> > Thanks,
>> > Yantao Wu
>> >
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>>
>>
>> --
>> ____________________________________
>> Hui Wang
>> School of physics, Fudan University, Shanghai, China
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>
>
>
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-- 
____________________________________
Hui Wang
School of physics, Fudan University, Shanghai, China