mirror of https://github.com/abinit/abinit.git
177 lines
5.8 KiB
Plaintext
177 lines
5.8 KiB
Plaintext
# Hybrid functional calculation for C in the diamond structure
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# in a self-consistent approach
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# Dataset 1: ground state calculation with WFK output
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# Dataset 2-6: calculation of five iterations of HSE06 in the Kohn-Sham basis
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# Dataset 7: HSE06 calculation in the planewave basis set
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# Dataset 8-13: G0W0 calculations, on top of GGA, HSE06 (Kohn-Sham) and HSE06 (planewaves).
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#
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ndtset 13
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gwpara 2
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enunit 1
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gw_qprange -14 # Compute correction for all the bands
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#gw_qprange -30 # Compute correction for all the bands
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prtvol 2
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symsigma 0
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# Dataset1: usual self-consistent ground-state calculation
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# Definition of the k-point grid
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ngkpt 2 2 2
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nshiftk 4
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shiftk 0.0 0.0 0.0 # This grid contains the Gamma point
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0.0 0.5 0.5
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0.5 0.0 0.5
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0.5 0.5 0.0
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tolvrs 1.0d-15
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nband 14
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#nband 30
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istwfk *1 # Option needed for Gamma
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getwfk1 0
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# Common to most hybrid/GW calculations
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getwfk 1 # Obtain WFK file from dataset 1
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ecutwfn 8 # Planewaves to be used to represent the wavefunctions
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#ecutwfn 20 # Planewaves to be used to represent the wavefunctions
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ecutsigx 8 # Planewaves to be used to represent the exchange operator
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#ecutsigx 40 # Planewaves to be used to represent the exchange operator
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ecuteps 2
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gwcalctyp 25
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getqps -1
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ixc_sigma -428
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pawecutdg 40
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gw_icutcoul 6
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# Dataset2: Calculation of the 1st HSE06 iteration
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optdriver2 4
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# Dataset3: Calculation of the 2nd HSE06 iteration
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optdriver3 4
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getqps3 -1
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# Dataset4: Calculation of the 3rd HSE06 iteration
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optdriver4 4
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getqps4 -1
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# Dataset5: Calculation of the 4th HSE06 iteration
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optdriver5 4
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getqps5 -1
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# Dataset6: Calculation of the 5th HSE06 iteration
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optdriver6 4
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getqps6 -1
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# Dataset7: HSE06 stand alone calculation
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getwfk7 1
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ixc7 -428
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# Dataset8: Computation of the dielectric matrix on top of scGGA in the PW basis
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optdriver8 3
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gwcalctyp8 0
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# Dataset9: One-shot G0W0 on top of scGGA in the Kohn-Sham basis
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optdriver9 4
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gwcalctyp9 0
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getscr9 -1
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gw_qprange9 0
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# Dataset10: Computation of the dielectric matrix on top of scHSE06 in the Kohn-Sham basis
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optdriver10 3
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gwcalctyp10 20
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getqps10 6
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# Dataset11: One-shot G0W0 on top of scHSE06 in the Kohn-Sham basis
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# (note however that all the bands and k points are considered, in order to perform the correct rotation).
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optdriver11 4
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gwcalctyp11 20
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getqps11 6
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getscr11 -1
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# Dataset12: Computation of the dielectric matrix on top of scHSE06 in the planewave basis
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optdriver12 3
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getwfk12 7
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gwcalctyp12 20
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getqps12 0
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# Dataset13: One-shot G0W0 on top of scHSE06 in the planewave basis
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optdriver13 4
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ixc13 -428 #One should not forget to mention than the starting functional is NOT the one of the pseudopotential ...
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getwfk13 7
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gwcalctyp13 0
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getqps13 0
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getscr13 -1
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gw_qprange13 0
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# Definition of the unit cell: fcc
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acell 3*6.7406530878521345 #Same parameters as Shiskin
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rprim 0.0 0.5 0.5 #FCC primitive vectors (to be scaled by acell)
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0.5 0.0 0.5
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0.5 0.5 0.0
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# Definition of the atom types
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ntypat 1
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znucl 6
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# Definition of the atoms
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natom 2 # There are two atoms
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typat 1 1
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xred # Reduced coordinate of atoms
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0.0 0.0 0.0
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0.25 0.25 0.25
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# Definition of the planewave basis set (at convergence 16 Rydberg 8 Hartree)
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ecut 8 # Maximal kinetic energy cut-off, in Hartree
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# ecut 20 # Maximal kinetic energy cut-off, in Hartree
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# Definition of the SCF procedure
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nstep 250 # Maximal number of SCF cycles
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diemac 12.0 # Although this is not mandatory, it is worth to
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# precondition the SCF cycle. The model dielectric
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# function used as the standard preconditioner
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# is described in the "dielng" input variable section.
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# Here, we follow the prescription for bulk silicon.
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pp_dirpath "$ABI_PSPDIR"
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pseudos "C.psp8"
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% [files]
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#%% files_to_test =
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#%% t44.abo, tolnlines=72, tolabs= 6.0e-2, tolrel= 1.1e-0, fld_options = -easy
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#%% [paral_info]
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#%% max_nprocs = 6
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#%% [extra_info]
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#%% authors = F. Bruneval and X. Gonze
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#%% keywords = GW
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#%% description =
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#%% Diamond: G0W0 @ scHSE06 calculation. Monitor the direct gap at Gamma.
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#%%
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#%% First, with the scGW methodology based on a Kohn-Sham basis,
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#%% then doing the scHSE06 using the planewave basis, followed by a one-shot G0W0.
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#%% The agreement is reasonable with the parameters used in the automatic test,
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#%% but can be improved with better parameters (esp. nband), see later.
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#%% At the PBE level, the (KS) band gap is 5.231 eV,
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#%% At the scHSE06 level, the Kohn-Sham basis delivers 6.834 eV,
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#%% while the plane wave basis delivers 6.850 eV.
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#%% At the G0W0-scHSE06 level, the Kohn-Sham basis delivers 7.314 eV,
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#%% while the plane wave basis delivers 7.344 eV.
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#%% The macroscopic dielectric constant (at Gamma) is 9.3698 from PBE,
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#%% 5.8309 from scHSE06(KS) and 5.8202 from scHSE06(planewaves).
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#%%
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#%% These calculations have also been done with better
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#%% parameters, in order to observe a better agreement between the KS basis set and the
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#%% planewave basis set (ecut 20 ecutsigx 20 nband 30 gw_qprange 30 - note however that ecuteps 2 is low),
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#%% at the expense of CPU time..
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#%% At the PBE level, the (KS) band gap was 5.661 eV,
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#%% At the scHSE06 level, the Kohn-Sham basis delivered 7.340 eV,
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#%% while the plane wave basis delivered 7.341 eV.
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#%% At the G0W0-scHSE06 level, the Kohn-Sham basis delivered 7.806 eV,
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#%% while the plane wave basis delivered 7.807 eV.
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#%% The macroscopic dielectric constant (at Gamma) was 7.845 from PBE,
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#%% 5.033 from scHSE06(KS) and 5.032 from scHSE06(planewaves).
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#%% topics = Hybrids, Susceptibility, SelfEnergy
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#%%<END TEST_INFO>
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