mirror of https://github.com/abinit/abinit.git
99 lines
2.8 KiB
Plaintext
99 lines
2.8 KiB
Plaintext
# hybrid functional calculation for C in the diamond structure
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# with a perturbative approach
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# Dataset 1: ground state calculation with WFK output
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# Dataset 2: calculation of the HSE06 band gap
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# Dataset 3: calculation of the PBE0 band gap
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# Dataset 4: calculation of the B3LYP band gap
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#
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ndtset 4
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gwpara 2
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enunit 1
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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 4 4 4
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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-10
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nband 8
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istwfk *1 # Option needed for Gamma
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# Common to all hybrid calculations
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getwfk1 0
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getwfk 1 # Obtain WFK file from previous dataset
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ecutwfn 11.5 # Planewaves to be used to represent the wavefunctions
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ecutsigx 11.5 # Planewaves to be used to represent the exchange operator
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nkptgw 1
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bdgw 1 8
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kptgw 0.0 0.0 0.0
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symsigma 1
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# Dataset2: Calculation of the HSE06 band gap
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optdriver2 4
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gwcalctyp2 15
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ixc_sigma2 -428 # HSE06
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# Dataset3: Calculation of the PBE0 band gap
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optdriver3 4
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gwcalctyp3 15
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ixc_sigma3 -406 # PBE0
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# Dataset4: Calculation of the B3LYP band gap
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optdriver4 4
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gwcalctyp4 15
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ixc_sigma4 -402 # B3LYP
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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 12.0 # 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 "PseudosTM_pwteter/6c.pspnc"
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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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#%% t41.abo, tolnlines = 18, tolabs = 1.1e-3, tolrel = 3.0e-3, fld_options = -medium
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#%% [paral_info]
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#%% max_nprocs = 19
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#%% [extra_info]
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#%% authors = F. Bruneval
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#%% keywords = GW
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#%% description =
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#%% Diamond: hybrid functional calculation with the GW code
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#%% Perturbative approach to the HSE06, PBE0, and B3LYP band gaps
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#%% HSE06 and PBE0 tests temporarily disabled, waiting for the next version of the libxc)
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#%%<END TEST_INFO>
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