Abinit (abi2bgw)
abi2bgw
code input format (abi2bgw.in
)
wfng_file_abi 'out_data/odat_WFK' wfng_flag .true. wfng_file 'WFN' wfng_nk1 2 wfng_nk2 2 wfng_nk3 2 wfng_dk1 0 wfng_dk2 0 wfng_dk3 0 rhog_file_abi '../01-Density/out_data/odat_DEN' rhog_flag .true. rhog_file 'RHO' cell_symmetry 0 symrel_file_flag .false. vxcg_file_abi '../01-Density/out_data/odat_VXC' vxcg_flag .true. vxcg_file 'VXC' ! ! Documentation (please remove all these lines starting with an exclamation mark) ! The order of the input keywords CANNOT BE CHANGED! ! ! wfng_file_abi 'out_data/odat_WFK' ! Wavefunction output by Abinit ! wfng_flag .true. ! Whether to convert the wavefunction (written in complex flavor only) ! wfng_file 'WFN' ! Name of the output file, in BerkeleyGW format ! wfng_nk1 2 ! Monkhorst-pack grid, kx ! wfng_nk2 2 ! Monkhorst-pack grid, ky ! wfng_nk3 2 ! Monkhorst-pack grid, kz ! wfng_dk1 0 ! Monkhorst-pack shift, dk1 ! wfng_dk2 0 ! Monkhorst-pack shift, dk2 ! wfng_dk3 0 ! Monkhorst-pack shift, dk3 ! rhog_file_abi '../01-Density/out_data/odat_DEN' ! Charge-density output by Abinit ! rhog_flag .true. ! Whether to convert the charge-density (written in complex flavor only) ! rhog_file 'RHO' ! Name of the output file, in BerkeleyGW format ! cell_symmetry 0 ! Not used ! symrel_file_flag .false. ! Not used ! vxcg_file_abi '../01-Density/out_data/odat_VXC' ! Vxc output by Abinit ! vxcg_flag .true. ! Whether to convert the Vxc file ! vxcg_file 'VXC' ! Name of the output file, in BerkeleyGW format