G0W0R output columns

[bprobinson102]

VASP Team,

Could I get some clarification as to what each column means from a G0W0R calculation? Thanks!

Code: Select all

  QP shifts evaluated in KS or natural orbital/ Bruckner basis
  k-point   1 :       0.0000    0.0000    0.0000
  band No.  KS-energies   sigma(KS)    QP-e(linear)    Z         QP-e(zeros)     Z        occupation    Imag(E_QP)    QP_DIFF TAG
       1      -7.1627      -8.6732      -8.2451       0.7166      -8.2346       0.7026       2.0000      -1.3101       0.0000   2

Best,
Brian Robinson

[marie-therese.huebsch]

Hi,

Sorry, this is not yet described on the VASP Wiki in detail. Here is the description:

band No. > the band index enumerating the KS orbitals

KS-energies > the eigenenergies corresponding to the KS orbital computed within DFT E_nk0

sigma(KS) > diagonal matrix elements of the self-energy <psi_nk0|Sigma(w=Enk0)|psi_nk0>

QP-e(linear) > quasiparticle energies obtained by linearizing the diagonal elements of the real-frequency self-energy around the DFT energies E_nk0, See Eq 76 in P. Liu, M. Kaltak, J. Klimes, and G. Kresse, Phys. Rev. B 94, 165109 (2016).

Z (column 5) > renormalization factor obtained from five-point stencil for derivative of self-energy w.r.t. frequency

QP-e(zeros) > quasiparticle energies obtained by taking the real part of the roots of E{nk}^{QP} = <psi_nk|T+V{n-e}+V_H|psi_nk> + Sigma(w=E_{nk}^{QP})

Z (column 7) > renormalization factor obtained from central difference for derivative of self-energy w.r.t. frequency

occupation > occupation of KS orbital

Imag(E_QP) > Im[ E_{nk}^{QP} ]

QP_DIFF > difference of QP energies obtained by two methods for analytic continuation

TAG > Setting for the analytic continuation. TAG 1 is Thiele's method for Pade fitting. TAG 2 is a QR decomposition described in chapter 4 of Manuel Grumet's master thesis

Does this help?

Marie-Therese

[bprobinson102]

This is perfect, thank you!