Abinit (HSE06 calculation)

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G. Kang et al., Phys. Rev. B 91 (2015) 155141.
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| ----- |PBE |G0W0 |GW0 |GW |QPGW0|QPGW |Expt.|
|Rutile |1.87|3.66(3.46)a|4.23|4.84|3.39 |3.85(3.82)b|3.3c |
|Anatase|2.17|4.03(3.73)a|4.60|5.28|3.79 |4.12 |3.4d |
|SrTiO3 |1.88|3.83(3.82)e|4.43|5.08|3.67 |3.88(4.12)b|3.3f |
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a: M. Landmann et al., J. Phys. Condens.Matter 24, 195503 (2012).
b: M. van Schilfgaarde et al., Phys. Rev. Lett. 96, 226402 (2006).
c: Y. Tezuka et al., J. Phys. Soc. Jpn. 63, 347 (1994). (photoemission).
d: H. Tang et al., Phys. Rev. B 52, 7771 (1995).(optical).
e: A. R. Benrekia et al., Physica B 407, 2632 (2012).
f: M. Takizawa et al., Phys. Rev. B 79, 113103 (2009). (photoemission).
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Please, see /test/s/libxc/Input/t42.in and /test/s/libxc/Input/t41.in

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■ GW calculation type: gwcalctyp

0-9: 1-shot
10-19: self-consistent (energy only)
20-29: self-consistent (energy and wavefunction)

0: standard Plasmon-Pole model GW calculation (1-shot)
2: GW calculation using numerical integration (contour deformation method) (1-shot)

10: standard Plasmon-Pole model GW calculation (self-consistent (energy only))
12: GW calculation using numerical integration (contour deformation method) (self-consistent (energy only))

20: standard Plasmon-Pole model GW calculation (self-consistent)
22: GW calculation using numerical integration (contour deformation method) (self-consistent)

HSE06: 105 (1-shot), 125 ( self-consistent )
PBE0: 205 (1-shot), 225 ( self-consistent )
B3LYP: 305 (1-shot), 325 ( self-consistent )
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□ pseudo dojo (norm conserving)
mkdir abinit_dojo
cd abinit_dojo
tar zxvf $HOME/Downloads/ONCVPSP-PBE-PDv0.2.tar.gz

□ case.files
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case.in
case.out
casei
caseo
casetmp
Fe.psp8
V.psp8
Al.psp8
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□ case.in
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Hybrid functional calculation
in a self-consistent approach
Dataset 1: ground state calculation with WFK output
Dataset 2: calculation of the HSE06 first iteration
ndtset 2
gwpara 2
enunit 1
gw_qprange -14 # Compute correction for all the bands

# Dataset1: usual self-consistent ground-state calculation
#Definition of the k-point grid
#occopt 1 # Semiconductor
occopt 3
tsmear 0.002

Definition of the k-point grid
kptopt 1 # Option for the automatic generation of k points, taking
into account the symmetry
ngkpt 4 4 4
nshiftk 1
shiftk 0.0 0.0 0.0 # The mesh contains the Gamma point
so that we can evaluate the QP correction for this point.
istwfk *1 # Option needed for Gamma

Common to all hybrid calculations
getkss 1 # Obtain KSS file from previous dataset
ecutwfn 11.5 # Planewaves to be used to represent the wavefunctions
ecutsigx 11.5 # Planewaves to be used to represent the exchange operator
#nkptgw 1
#bdgw 1 8
#kptgw 0.0 0.0 0.0
#symsigma 1
getqps -1

Dataset2: Calculation of the 1st HSE06 iteration
optdriver2 4
gwcalctyp 125
#gwcalctyp2 115
icutcoul2 5 # short-range exchange only
rcut2 9.090909 # corresponds to omega = 1/rc = 0.11 bohr^1

Dataset2: Calculation of the PBE0 band gap
#optdriver2 4
#gwcalctyp2 215
icutcoul2 6 # full range exchange

Dataset2: Calculation of the B3LYP band gap
#optdriver2 4
#gwcalctyp2 315
icutcoul2 6 # full range exchange

Definition of the planewave basis set
energy cutoff [Ha]:
ecut 50 # Maximal kinetic energy cut-off, in Hartree
#pawecutdg 24

nsppol 2

Definition of the SCF procedure
nstep 250 # Maximal number of SCF cycles
diemac 12.0 # Although this is not mandatory, it is worth to
precondition the SCF cycle. The model dielectric
function used as the standard preconditioner
is described in the "dielng" input variable section.
Here, we follow the prescription for bulk silicon.

tolvrs 1.0d-15

cif2cell start

cif2cell end
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□ Command (SCF Caclulation)
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export OMP_NUM_THREADS=1
mpirun -np 4 abinit (less than symbol) case.files
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