1&input_pw2bgw 2 prefix = 'silicon' ! same as in espresso 3 real_or_complex = 1 ! 1 for real or 2 for complex 4 wfng_flag = .true. ! write wavefunction in G-space 5 wfng_file = 'WFN' ! wavefunction file name 6 wfng_kgrid = .false. ! overwrite k-grid in wavefunction file 7 wfng_nk1 = 4 ! ( if espresso input file contains the 8 wfng_nk2 = 4 ! manual list of k-points, the k-grid 9 wfng_nk3 = 4 ! parameters in espresso are set to zero; 10 wfng_dk1 = 0.5 ! since Sigma and absorption both need to know 11 wfng_dk2 = 0.5 ! the k-grid dimensions, we patch these 12 wfng_dk3 = 0.5 ! parameters into the wave-function file ) 13 wfng_occupation = .true. ! overwrite occupations in wavefunction file 14 wfng_nvmin = 1 ! ( set min/max valence band indices; identical to 15 wfng_nvmax = 4 ! scissors operator for LDA-metal/GW-insulator ) 16 rhog_flag = .true. ! write charge density in G-space 17 rhog_file = 'RHO' ! charge density file name 18 vxcg_flag = .true. ! write exchange-correlation potential in G-space 19 vxcg_file = 'VXC' ! exchange-correlation potential file name 20 vxc0_flag = .true. ! write Vxc(G=0) 21 vxc0_file = 'vxc0.dat' ! Vxc(G=0) file name 22 vxc_flag = .false. ! write matrix elements of Vxc 23 vxc_file = 'vxc.dat' ! Vxc matrix elements file name 24 vxc_integral = 'g' ! compute Vxc matrix elements in R- or G-space 25 vxc_diag_nmin = 0 ! min band index for diagonal Vxc matrix elements 26 vxc_diag_nmax = 0 ! max band index for diagonal Vxc matrix elements 27 vxc_offdiag_nmin = 0 ! min band index for off-diagonal Vxc matrix elements 28 vxc_offdiag_nmax = 0 ! max band index for off-diagonal Vxc matrix elements 29 input_dft = 'sla+pz' ! same as in espresso 30 exx_flag = .false. ! set to .true. for hybrids 31 vnlg_flag = .false. ! write Kleinman-Bylander projectors in G-space 32 vnlg_file = 'KBproj' ! Kleinman-Bylander projectors file name 33 vxc_zero_rho_core = .true. ! NLCC: remove core charge when calculating Vxc 34/ 35 36# above are typical values for Si. below are the defaults. 37 prefix = 'prefix' 38 real_or_complex = 2 39 wfng_flag = .false. 40 wfng_file = 'WFN' 41 wfng_kgrid = .false. 42 wfng_nk1 = 0 43 wfng_nk2 = 0 44 wfng_nk3 = 0 45 wfng_dk1 = 0.0 46 wfng_dk2 = 0.0 47 wfng_dk3 = 0.0 48 wfng_occupation = .false. 49 wfng_nvmin = 0 50 wfng_nvmax = 0 51 rhog_flag = .false. 52 rhog_file = 'RHO' 53 vxcg_flag = .false. 54 vxcg_file = 'VXC' 55 vxc0_flag = .false. 56 vxc0_file = 'vxc0.dat' 57 vxc_flag = .false. 58 vxc_file = 'vxc.dat' 59 vxc_integral = 'g' 60 vxc_diag_nmin = 0 61 vxc_diag_nmax = 0 62 vxc_offdiag_nmin = 0 63 vxc_offdiag_nmax = 0 64 input_dft = 'sla+pz' 65 exx_flag = .false. 66 vnlg_flag = .false. 67 vnlg_file = 'VNL' 68 vxc_zero_rho_core = .true. 69