mirror of https://github.com/abinit/abinit.git
172 lines
7.7 KiB
Plaintext
172 lines
7.7 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 WFK file for 16 k-points in IBZ.
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# Dataset 2: calculation of the screening (epsilon^-1 matrix for W) with spectral method (gaussian approximant for the delta).
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# Dataset 3: calculation of the Self-Energy matrix elements spectral function via analytic continuation.
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ndtset 5
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gwpara 2
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fftgw 11 # Use the coarsest FFT mesh for oscillator (compatible with symmetries)
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symsigma 0
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# Parameters for the calculation of the WFK file
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nband1 30 # Number of (occ and empty) bands to be computed in the GS part.
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nbdbuf1 5
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# Calculation of the screening (epsilon^-1 matrix)
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optdriver2 3 # Screening calculation
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getwfk2 -1 # Obtain the WFK file from previous dataset
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spmeth2 2 # Spectral method with gaussian approximant (efficient when several frequencies are needed)
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spbroad2 1.0 eV # Gaussian broadening
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nomegasf2 50 # No. of real frequencies sampled for the spectral function associated to chi0.
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nband2 15 # Bands to be used in the chi0 calculation
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ecuteps2 0.8 # Cut-off energy of the planewave set to represent the dielectric matrix
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nfreqim2 10 # No. of points along the imaginary axis for chi0
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inclvkb2 2 # Treat the non-analytic behaviour of heads and wings of chi0 for q->0
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# Calculation of the Self-Energy matrix elements (GW corrections)
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optdriver3 4 # Self-Energy calculation
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#symsigma3 1 # At present, cannot use symmetries.
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nomegasi3 10 # No. of points for \Sigma(i\omega) sampled along the imaginary axis
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omegasimax3 10 eV # Max imaginary freq. As a rule of thumb, it shoud be at least twice the max
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# real frequency where \Sigma(\omega) is extrapolated (Middle of the gap is taken as referece energy)
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getwfk3 1 # Obtain the WFK file from dataset 1
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getscr3 2 # Obtain the SCR file from previous dataset
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nband3 25 # Bands to be used in the Self-Energy calculation
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ecutsigx3 3.0 # Dimension of the G sum in Sigma_x (the dimension in Sigma_c is controlled by ecuteps)
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# Setup for the spectral function.
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nfreqsp3 500 # No. of frequencies for the spectral function.
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freqspmax3 20 eV # Frequency interval for spectral function is [-50,50]
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gw_icutcoul3 3 # old deprecated value of icutcoul, only used for legacy
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# Calculation of the Self-Energy matrix elements (test of freqspmin)
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optdriver4 4 # Self-Energy calculation
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#symsigma4 1 # At present, cannot use symmetries.
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nomegasi4 10 # No. of points for \Sigma(i\omega) sampled along the imaginary axis
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omegasimax4 10 eV # Max imaginary freq. As a rule of thumb, it shoud be at least twice the max
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# real frequency where \Sigma(\omega) is extrapolated (Middle of the gap is taken as referece energy)
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getwfk4 1 # Obtain the WFK file from dataset 1
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getscr4 2 # Obtain the 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 3.0 # Dimension of the G sum in Sigma_x (the dimension in Sigma_c is controlled by ecuteps)
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# Setup for the spectral function.
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nfreqsp4 50 # No. of frequencies for the spectral function.
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freqspmin4 -8 eV # Frequency interval for spectral function is [-8,5]
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freqspmax4 5 eV # Frequency interval for spectral function is [-8,5]
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gw_icutcoul4 3 # old deprecated value of icutcoul, only used for legacy
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# Calculation of the Self-Energy matrix elements (test of freqspmin)
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optdriver5 4 # Self-Energy calculation
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#symsigma5 1 # At present, cannot use symmetries.
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nomegasi5 10 # No. of points for \Sigma(i\omega) sampled along the imaginary axis
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omegasimax5 10 eV # Max imaginary freq. As a rule of thumb, it shoud be at least twice the max
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# real frequency where \Sigma(\omega) is extrapolated (Middle of the gap is taken as referece energy)
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getwfk5 1 # Obtain the WFK file from dataset 1
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getscr5 2 # Obtain the 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 3.0 # Dimension of the G sum in Sigma_x (the dimension in Sigma_c is controlled by ecuteps)
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# Setup for the spectral function.
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nfreqsp5 8 # No. of frequencies for the spectral function.
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gw_customnfreqsp5 8
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gw_freqsp5 -0.3 -0.1 0.33 1.0 5.0 10.0 50.0 100.0 eV
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# Note that these values are not reflective of a realistic calculation
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# The analytic continuation is expected to be unstable for freqsp > 5.0 eV
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# furthermore all other parameters are set very low
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gw_icutcoul5 3 # old deprecated value of icutcoul, only used for legacy
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###############################################
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# Data common to the three 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 6 6 6
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nshiftk 1
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shiftk
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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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nkptgw 1
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kptgw
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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# 3.33333333E-01 0.00000000E+00 0.00000000E+00
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# 5.00000000E-01 0.00000000E+00 0.00000000E+00
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# 3.33333333E-01 3.33333333E-01 0.00000000E+00
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# 5.00000000E-01 5.00000000E-01 0.00000000E+00
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bdgw
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2 6
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# 1 8
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# 1 8
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# 1 8
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# 1 8
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# 1 8
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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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#%% t02.abo, use_yaml = no, tolnlines = 12, tolabs = 6.0e-3, tolrel = 1.2e-1, fld_options = -medium
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#%% [paral_info]
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#%% max_nprocs = 16
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#%% [extra_info]
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#%% authors = M. Giantomassi
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#%% keywords = NC, GW
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#%% description =
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#%% GW calculation in Si: Hilbert transform method for the irreducible polarizability (gaussian approximant)
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#%% and analytic continuation of sigma from imaginary- to real-axis. The spectral function is also
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#%% obtained via Pade extrapolation. The following variables are tested spmeth=2, spbroad,
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#%% nomegasi, and omegasimax
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#%% [yaml_test]
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#%% file = ./t02.yaml
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#%%<END TEST_INFO>
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