mirror of https://github.com/abinit/abinit.git
142 lines
6.3 KiB
Plaintext
142 lines
6.3 KiB
Plaintext
# Crystalline silicon
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# Calculation of the GW corrections with Spectral method for chi0 and analytic continuation for Sigma
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# Dataset 1: ground state calculation and of the kss file for 16 k-points in IBZ.
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# Dataset 2: calculation of the screening so to obtain the RPA correlation energy
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# Dataset 3: calculation of the screening so to obtain the RPA correlation energy with numerical integration
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# Dataset 3: calculation of the screening so to obtain the RPA correlation energy with extrapolar trick
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# Dataset 4: calculation of the screening so to obtain the RPA correlation energy with extrapolar trick and with a long-range only Coulomb interaction
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ndtset 5
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gwpara 2
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fftgw 31 # Use the densest FFT mesh for oscillator (compatible with symmetries)
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symchi 0 # The default (symchi 0) is much better
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# Parameters for the calculation of the KSS file
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nband1 35
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nbdbuf1 5
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# Calculation of the screening and of the RPA correlation energy
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optdriver2 3 # Screening calculation
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gwrpacorr2 1 # calculation of the RPA correlation energy with exact integration over the coupling constant
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gwcalctyp2 1 # Gauss-Legendre frequency mesh on the imaginary axis
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nfreqim2 6 # No. of points along the imaginary axis for chi0
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getwfk2 1 # Obtain the KSS file from previous dataset
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awtr2 1 # Take advantage of time reversal symmetry to halve CPU time.
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nband2 30 # Bands to be used in the chi0 calculation
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ecuteps2 5.0 # Cut-off energy of the planewave set to represent the dielectric matrix
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inclvkb2 0 # Do not include [Vnl, r] for q-->0
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# Calculation of the screening and of the RPA correlation energy
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optdriver3 3 # Screening calculation
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gwrpacorr3 8 # calculation of the RPA correlation energy with numerical integration over the coupling constant
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# using 8 Gauss-Legendre points
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gwcalctyp3 1 # Gauss-Legendre frequency mesh on the imaginary axis
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nfreqim3 6 # No. of points along the imaginary axis for chi0
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getwfk3 1 # Obtain the KSS file from previous dataset
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awtr3 1 # Take advantage of time reversal symmetry to halve CPU time.
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nband3 30 # Bands to be used in the chi0 calculation
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ecuteps3 5.0 # Cut-off energy of the planewave set to represent the dielectric matrix
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inclvkb3 0
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# Calculation of the screening and of the RPA correlation energy
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optdriver4 3 # Screening calculation
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gwrpacorr4 1 # calculation of the RPA correlation energy with exact integration over the coupling constant
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gwcalctyp4 1 # Gauss-Legendre frequency mesh on the imaginary axis
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nfreqim4 6 # No. of points along the imaginary axis for chi0
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getwfk4 1 # Obtain the KSS file from previous dataset
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awtr4 1 # Take advantage of time reversal symmetry to halve CPU time.
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nband4 30 # Bands to be used in the chi0 calculation
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ecuteps4 5.0 # Cut-off energy of the planewave set to represent the dielectric matrix
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inclvkb4 0
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gwcomp4 1 # Extrapolar trick to accelerate convergence vs. empty bands
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gwencomp4 1.00
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# Calculation of the screening and of the RPA correlation energy
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optdriver5 3 # Screening calculation
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gwrpacorr5 1 # calculation of the RPA correlation energy with exact integration over the coupling constant
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gwcalctyp5 1 # Gauss-Legendre frequency mesh on the imaginary axis
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nfreqim5 6 # No. of points along the imaginary axis for chi0
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getwfk5 1 # Obtain the KSS file from previous dataset
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awtr5 1 # Take advantage of time reversal symmetry to halve CPU time.
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nband5 30 # Bands to be used in the chi0 calculation
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ecuteps5 5.0 # Cut-off energy of the planewave set to represent the dielectric matrix
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inclvkb5 0
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gwcomp5 1 # Extrapolar trick to accelerate convergence vs. empty bands
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gwencomp5 1.00
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gw_icutcoul5 4 # long-range only electron-electron interaction
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rcut5 1.00
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###############################################
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# Data common to the different datasets
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###############################################
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# Definition of the unit cell: fcc
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acell 3*10.217 # This is equivalent to 10.217 10.217 10.217
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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 # There is only one type of atom
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znucl 14 # The keyword "znucl" refers to the atomic number of the
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# possible type(s) of atom. The pseudopotential(s)
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# mentioned in the "files" file must correspond
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# to the type(s) of atom. Here, the only type is Silicon.
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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 # They both are of type 1, that is, Silicon.
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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 k-point grid
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kptopt 1 # Option for the automatic generation of k points,
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ngkpt 2 2 2
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nshiftk 1
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shiftk 0.0 0.0 0.0
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istwfk *1 # This is mandatory in all the GW steps.
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# Definition of the planewave basis set (at convergence 16 Rydberg 8 Hartree)
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ecut 8.0 # Maximal kinetic energy cut-off, in Hartree
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ecutwfn 8.0
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# Definition of the SCF procedure
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nstep 50 # Maximal number of SCF cycles
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tolwfr 1.0d-10 # Will stop when this tolerance is achieved on total energy
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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/14si.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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#%% t19.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 = 10
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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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#%% RPA correlation energy calculation in Si:
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#%% using exact or numerical integration over the coupling constant, using extrapolar trick or not,
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#%% using the full or long-range only Coulomb interaction
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#%% topics = RPACorrEn
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#%%<END TEST_INFO>
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