[Pw_forum] Band Energy?

[Paolo Giannozzi]

The output message is sufficient to identify all the terms:
 ---
     The total energy is the sum of the following terms:

     one-electron contribution =       4.83378641 Ry
     hartree contribution      =       1.08429090 Ry
     xc contribution           =      -4.81281466 Ry
     ewald contribution        =     -16.89975858 Ry
---
So: the first term is \sum_v <\psi_v | T + Vion |\psi_v>; the
following terms are the Hartree, exchange correlation, Ewald
contributions to the total energy, as usually defined in the
literature. The sum of eigenvalues is computed but not printed. See
variable "eband" in electrons.f90 and related comments

Paolo

On Fri, Mar 3, 2017 at 9:23 AM, Ryky Nelson <nelson.ryky at gmail.com> wrote:
> Hi Lorenzo,
>
> thanks for the response. However, it doesn't seem the quantity I'm looking
> for. By any chance do you know where I can find a detailed description of
> these terms (one-electron, hartree, xc, etc.), perhaps in some
> documentation? Thanks again!
>
> Best,
> Ryky
>
>
>
>
> --------------------------------------------
> Ryky Nelson
> Institut für Anorganische Chemie
> RWTH Aachen University
>
> On Thu, Mar 2, 2017 at 12:26 PM, Lorenzo Paulatto
> <lorenzo.paulatto at impmc.upmc.fr> wrote:
>>
>> On Thursday, March 2, 2017 10:36:22 AM CET Ryky Nelson wrote:
>> > could anyone tell me if QE writes out band energy, i.e. the sum of
>> > kohn-sham eigenvalues up to the fermi level, somewhere in one of its
>> > output
>> > files? I was trying to find it in stdout but it's not there. Or is there
>> > a
>> > way, perhaps by setting up a flag, to to tell pw.x to print this value?
>> > Thanks in advance!
>>
>> I think the "one-electron energy" term, printed on output, is what you're
>> looking for. You cna have it printed at each iteration, setting iprint=1
>>
>> hth
>>
>>
>> --
>> Dr. Lorenzo Paulatto
>> IdR @ IMPMC -- CNRS & Université Paris 6
>> phone: +33 (0)1 442 79822 / skype: paulatz
>> www:   http://www-int.impmc.upmc.fr/~paulatto/
>> mail:  23-24/423 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05
>>
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>
>
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222