# Crystalline silicon # Calculation of the GW corrections with Spectral method for chi0 and analytic continuation for Sigma # Dataset 1: ground state calculation and of the WFK file for 16 k-points in IBZ. # Dataset 2: calculation of the screening (epsilon^-1 matrix for W) with spectral method (gaussian approximant for the delta). # Dataset 3: calculation of the Self-Energy matrix elements spectral function via analytic continuation. ndtset 5 gwpara 2 fftgw 11 # Use the coarsest FFT mesh for oscillator (compatible with symmetries) symsigma 0 # Parameters for the calculation of the WFK file nband1 30 # Number of (occ and empty) bands to be computed in the GS part. nbdbuf1 5 # Calculation of the screening (epsilon^-1 matrix) optdriver2 3 # Screening calculation getwfk2 -1 # Obtain the WFK file from previous dataset spmeth2 2 # Spectral method with gaussian approximant (efficient when several frequencies are needed) spbroad2 1.0 eV # Gaussian broadening nomegasf2 50 # No. of real frequencies sampled for the spectral function associated to chi0. nband2 15 # Bands to be used in the chi0 calculation ecuteps2 0.8 # Cut-off energy of the planewave set to represent the dielectric matrix nfreqim2 10 # No. of points along the imaginary axis for chi0 inclvkb2 2 # Treat the non-analytic behaviour of heads and wings of chi0 for q->0 # Calculation of the Self-Energy matrix elements (GW corrections) optdriver3 4 # Self-Energy calculation #symsigma3 1 # At present, cannot use symmetries. nomegasi3 10 # No. of points for \Sigma(i\omega) sampled along the imaginary axis omegasimax3 10 eV # Max imaginary freq. As a rule of thumb, it shoud be at least twice the max # real frequency where \Sigma(\omega) is extrapolated (Middle of the gap is taken as referece energy) getwfk3 1 # Obtain the WFK file from dataset 1 getscr3 2 # Obtain the SCR file from previous dataset nband3 25 # Bands to be used in the Self-Energy calculation ecutsigx3 3.0 # Dimension of the G sum in Sigma_x (the dimension in Sigma_c is controlled by ecuteps) # Setup for the spectral function. nfreqsp3 500 # No. of frequencies for the spectral function. freqspmax3 20 eV # Frequency interval for spectral function is [-50,50] gw_icutcoul3 3 # old deprecated value of icutcoul, only used for legacy # Calculation of the Self-Energy matrix elements (test of freqspmin) optdriver4 4 # Self-Energy calculation #symsigma4 1 # At present, cannot use symmetries. nomegasi4 10 # No. of points for \Sigma(i\omega) sampled along the imaginary axis omegasimax4 10 eV # Max imaginary freq. As a rule of thumb, it shoud be at least twice the max # real frequency where \Sigma(\omega) is extrapolated (Middle of the gap is taken as referece energy) getwfk4 1 # Obtain the WFK file from dataset 1 getscr4 2 # Obtain the SCR file from previous dataset nband4 25 # Bands to be used in the Self-Energy calculation ecutsigx4 3.0 # Dimension of the G sum in Sigma_x (the dimension in Sigma_c is controlled by ecuteps) # Setup for the spectral function. nfreqsp4 50 # No. of frequencies for the spectral function. freqspmin4 -8 eV # Frequency interval for spectral function is [-8,5] freqspmax4 5 eV # Frequency interval for spectral function is [-8,5] gw_icutcoul4 3 # old deprecated value of icutcoul, only used for legacy # Calculation of the Self-Energy matrix elements (test of freqspmin) optdriver5 4 # Self-Energy calculation #symsigma5 1 # At present, cannot use symmetries. nomegasi5 10 # No. of points for \Sigma(i\omega) sampled along the imaginary axis omegasimax5 10 eV # Max imaginary freq. As a rule of thumb, it shoud be at least twice the max # real frequency where \Sigma(\omega) is extrapolated (Middle of the gap is taken as referece energy) getwfk5 1 # Obtain the WFK file from dataset 1 getscr5 2 # Obtain the SCR file from previous dataset nband5 25 # Bands to be used in the Self-Energy calculation ecutsigx5 3.0 # Dimension of the G sum in Sigma_x (the dimension in Sigma_c is controlled by ecuteps) # Setup for the spectral function. nfreqsp5 8 # No. of frequencies for the spectral function. gw_customnfreqsp5 8 gw_freqsp5 -0.3 -0.1 0.33 1.0 5.0 10.0 50.0 100.0 eV # Note that these values are not reflective of a realistic calculation # The analytic continuation is expected to be unstable for freqsp > 5.0 eV # furthermore all other parameters are set very low gw_icutcoul5 3 # old deprecated value of icutcoul, only used for legacy ############################################### # Data common to the three different datasets ############################################### # Definition of the unit cell: fcc acell 3*10.217 # This is equivalent to 10.217 10.217 10.217 rprim 0.0 0.5 0.5 # FCC primitive vectors (to be scaled by acell) 0.5 0.0 0.5 0.5 0.5 0.0 # Definition of the atom types ntypat 1 # There is only one type of atom znucl 14 # The keyword "znucl" refers to the atomic number of the # possible type(s) of atom. The pseudopotential(s) # mentioned in the "files" file must correspond # to the type(s) of atom. Here, the only type is Silicon. # Definition of the atoms natom 2 # There are two atoms typat 1 1 # They both are of type 1, that is, Silicon. xred # Reduced coordinate of atoms 0.0 0.0 0.0 0.25 0.25 0.25 # Definition of the k-point grid kptopt 1 # Option for the automatic generation of k points, ngkpt 6 6 6 nshiftk 1 shiftk 0.0 0.0 0.0 istwfk *1 # This is mandatory in all the GW steps. # Definition of the planewave basis set (at convergence 16 Rydberg 8 Hartree) ecut 8.0 # Maximal kinetic energy cut-off, in Hartree ecutwfn 8.0 # Definition of the SCF procedure nstep 50 # Maximal number of SCF cycles tolwfr 1.0d-10 # Will stop when this tolerance is achieved on total energy diemac 12.0 # Although this is not mandatory, it is worth to # precondition the SCF cycle. The model dielectric # function used as the standard preconditioner # is described in the "dielng" input variable section. # Here, we follow the prescription for bulk silicon. nkptgw 1 kptgw 0.00000000E+00 0.00000000E+00 0.00000000E+00 # 3.33333333E-01 0.00000000E+00 0.00000000E+00 # 5.00000000E-01 0.00000000E+00 0.00000000E+00 # 3.33333333E-01 3.33333333E-01 0.00000000E+00 # 5.00000000E-01 5.00000000E-01 0.00000000E+00 bdgw 2 6 # 1 8 # 1 8 # 1 8 # 1 8 # 1 8 pp_dirpath "$ABI_PSPDIR" pseudos "PseudosTM_pwteter/14si.pspnc" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t02.out, use_yaml = no, tolnlines = 12, tolabs = 6.0e-3, tolrel = 6.0e-2, fld_options = -medium #%% [paral_info] #%% max_nprocs = 16 #%% [extra_info] #%% authors = M. Giantomassi #%% keywords = NC, GW #%% description = #%% GW calculation in Si: Hilbert transform method for the irreducible polarizability (gaussian approximant) #%% and analytic continuation of sigma from imaginary- to real-axis. The spectral function is also #%% obtained via Pade extrapolation. The following variables are tested spmeth=2, spbroad, #%% nomegasi, and omegasimax #%% [yaml_test] #%% file = ./t02.yaml #%%