mirror of https://github.com/abinit/abinit.git
151 lines
5.8 KiB
Plaintext
151 lines
5.8 KiB
Plaintext
# Calculation of the GW correction in Crystalline silicon (as usual) within PAW
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# Dataset 1: ground state calculation
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# Dataset 2: calculation of the kss file
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# Dataset 3: calculation of the screening (epsilon^-1 matrix for W)
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# Dataset 4: calculation of the Self-Energy matrix elements (GW corrections)
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ndtset 5
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pawprtvol 3
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#timopt -1
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#fftgw3 00
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#ngfft3 16 16 16 # This is to improve portability since symmetries are preserved
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# There's a problem somewhere in the logic of setmesh.F90 since
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# the routine finds a much larger 24 24 24
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ngkpt 4 4 4 # Density of k points
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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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nshiftk1 4
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shiftk1 0.5 0.5 0.5 # This grid is the most economical
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0.5 0.0 0.0
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0.0 0.5 0.0
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0.0 0.0 0.5
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prtden1 1 # Print out density
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# valid for all GW datasets
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# Definition of the shifts for the k-mesh
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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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istwfk 19*1 # Option needed for Gamma
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# Dataset2: calculation of WFK file
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iscf2 -2 # Non self-consistent calculation
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getden2 -1 # Read previous density file
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nband2 25
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# Dataset3: Calculation of the screening (epsilon^-1 matrix)
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symchi3 1
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awtr3 1
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inclvkb3 0
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optdriver3 3 # Screening calculation
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getwfk3 -1 # Obtain KSS file from previous dataset
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nband3 15 # Bands to be used in the screening calculation
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ecuteps3 2.0 # Dimension of the screening matrix
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ppmfrq3 16.7 eV # Imaginary frequency where to calculate the screening
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# Dataset4: Calculation of the Self-Energy matrix elements (GW corrections)
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symsigma4 1
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optdriver4 4 # Self-Energy calculation
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getwfk4 -2 # Obtain KSS file from dataset 1
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getscr4 -1 # Obtain SCR file from previous dataset
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nband4 25 # Bands to be used in the Self-Energy calculation
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ecutsigx4 6.0 # Dimension of the G sum in Sigma_x
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# (the dimension in Sigma_c is controlled by ecuteps)
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nkptgw4 3 # number of k-point where to calculate the GW correction
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kptgw4 # k-points
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0.000 0.000 0.000 # (Gamma)
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1/2 1/2 0.000 # X
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1/2 0.0 0.000 # L
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bdgw4 1 6 # calculate GW corrections for bands from 4 to 6 (initial guess)
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1 6 # it will be changed in setup_sigma such that
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1 6 # all the degenerate states are included.
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gw_icutcoul4 3 # old deprecated value of icutcoul, only used for legacy
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# Dataset5: Calculation of the Self-Energy matrix elements
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# (core contribution to Sigma is treated at the Hartree-Fock level)
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symsigma5 1
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optdriver5 4 # Self-Energy calculation
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gw_sigxcore5 1 # The core contribution to sigma is approximated by the on-site Fock operator
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# generated by atomic orbitals, CORE files generated by atompaw are needed)
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getwfk5 2 # Obtain KSS file from dataset 1
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getscr5 3 # Obtain SCR file from previous dataset
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nband5 25 # Bands to be used in the Self-Energy calculation
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ecutsigx5 6.0 # Dimension of the G sum in Sigma_x
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# (the dimension in Sigma_c is controlled by ecuteps)
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nkptgw5 3 # number of k-point where to calculate the GW correction
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kptgw5 # k-points
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0.000 0.000 0.000 # (Gamma)
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1/2 1/2 0.000 # X
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1/2 0.0 0.000 # L
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bdgw5 1 6 # calculate GW corrections for bands from 4 to 6 (initial guess)
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1 6 # it will be changed in setup_sigma such that
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1 6 # all the degenerate states are included.
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gw_icutcoul5 3 # old deprecated value of icutcoul, only used for legacy
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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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#-0.125 -0.125 -0.125
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# 0.125 0.125 0.125
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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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ecutwfn 14.0
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pawecutdg 32.0
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# Use only symmorphic operations
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#symmorphi 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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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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tolwfr 1.0d-10
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pp_dirpath "$ABI_PSPDIR"
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pseudos "si_ps.736.lda"
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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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#%% t66.abo, tolnlines = 15, tolabs = 1.010e-02, tolrel = 6.000e-03, 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 = M. Giantomassi
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#%% keywords = GW, PAW
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#%% description =
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#%% Silicon
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#%% One-shot GW calculations within the PAW formalism
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#%% topics = GW
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#%%<END TEST_INFO>
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