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Recipe for partially selfconsistent GW calculations

In most cases, the ``best'' results (i.e. closest to experiment)
are obtained by iterating only G, but keeping W fixed to the initial DFT W.
This can be achieved in two ways. If the spectral method is not
selected (`LSPECTRAL`=.FALSE. requiring much more compute time),
the QP shifts are iterated automatically four times, and you will find
four sets of QP shifts in the OUTCAR file. The first
one corresponds to the GW case, the final one to the GW results.
The INCAR file is simply:

System = Si
NBANDS = 96
ISMEAR = 0 ; SIGMA = 0.05
ALGO = GW0 ; NOMEGA = 50 ; LSPECTRAL=.FALSE.

For technical reasons, it is not possible to iterate G in this
manner if `LSPECTRAL=.TRUE.` is set in the INCAR file (this is the
default). In this case,
an iteration number must be supplied in the INCAR file using
the `NELM` tag. Usually three to four iterations are sufficient
to obtain accurate QP shifts.
System = Si
NBANDS = 96
ISMEAR = 0 ; SIGMA = 0.05
ALGO = GW0 ; NOMEGA = 50
NELM = 4

If non diagonal components of the self-energy (in the orbital basis)
should be included use `ALGO`=scGW0, or equivalently `ALGO`=QPGW0 (as of VASP.5.2.13).
The following setting can be used:
System = Si
NBANDS = 96
ISMEAR = 0 ; SIGMA = 0.05
ALGO = scGW0 ; NOMEGA = 50 | or ALGO = QPGW0
NELM = 4

In this case, the orbitals are updated as well by constructing a Hermitian
(energy independent) approximation to the self-energy [114].
The ``static'' COHSEX approximation can be selected by setting `NOMEGA = 1` [115].
To improve convergence to the groundstate, the charge density (and the charge density only)
is mixed using a Kerker type mixing in VASP.5.2.13 and more recent versions (see Sec. 6.49).
The mixing parameters
`AMIX`, `BMIX`, `AMIX_MAG`, `BMIX_MAG`, `AMIN`
can be adjusted, if convergence problems are encountered.
We strongly urge the user to monitor convergence by inspecting
the lines ``charge density residual'' in the OUTCAR files.
Alternatively the mixing may be switched off by setting
`IMIX=0` and controlling the step width for the orbitals
using the parameter `TIME` (which defaults to 0.4).
This selects a fairly sophisticated damped MD algorithm,
that is also used for DFT methods when ALGO is set the ``Damped''.
In general, this method is more reliable for metals and materials with
strong charge sloshing.

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** Up:** Frequency dependent GW calculations
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N.B. Requests for support are to be addressed to: vasp.materialphysik@univie.ac.at