# Crystalline silicon # Preparatory run for BS calculations # # There are four datasets specified in this input: # 1) Ground-state calculation to get the density. # 2) NSCF run to generate the WFK file on a symmetric k-mesh (4x4x4, gamma-centered) # 3) NSCF run to generate another WFK file on a shifted 4x4x4 k-mesh that breaks the symmetry of the BZ sampling # 4) SCR calculation with the WFK file generated in the second dataset # ndtset 4 # Definition of the k-point grid kptopt 1 # Option for the automatic generation of k points, ngkpt 4 4 4 # This mesh is too coarse for optical properties. nshiftk 1 shiftk 0.0 0.0 0.0 # Gamma-centered k-mesh # Dataset1: self-consistent calculation # tolvrs1 1.0d-8 prtden1 1 # Dataset2: definition of parameters for the calculation of the WFK file on the symmetric k-mesh. # iscf2 -2 # NSCF run getden2 1 # Read previous density file tolwfr2 1.0d-8 nband2 105 # bands treated in the CG algorithm nbdbuf2 5 # The last five states are excluded from the converge check # to facilitate the convergence # Dataset3: calculation of the WFK file on the shifted k-mesh to break the symmetry. # iscf3 -2 getden3 1 tolwfr3 1.0d-8 nband3 15 # Here we can reduce the number of bands since this WFK file # will be used to construct the transition space nbdbuf3 5 chksymbreak3 0 # To skip the check on the k-mesh. shiftk3 0.11 0.21 0.31 # This shift breaks the symmetry of the k-mesh. # Dataset3: creation of the screening (eps^-1) matrix # optdriver4 3 gwpara4 2 inclvkb4 2 awtr4 1 symchi4 1 getwfk4 2 ecuteps4 6 ecutwfn4 12 nband4 100 # This value leads to well converged QP energies, see the first GW tutorial nfreqre4 1 # Only the static limit is needed for standard BSE calculations. nfreqim4 0 # VARIABLES COMMON TO THE 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 "zatnum" 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 planewave basis set ecut 12 # Maximal kinetic energy cut-off, in Hartree istwfk *1 nstep 50 # Maximal number of SCF cycles diemac 12.0 pp_dirpath "$ABI_PSPDIR" pseudos "Pseudodojo_nc_sr_04_pw_standard_psp8/Si.psp8" ############################################################## # This section is used only for regression testing of ABINIT # ############################################################## #%% #%% [setup] #%% executable = abinit #%% test_chain = tbs_1.abi, tbs_2.abi, tbs_3.abi, tbs_4.abi #%% [files] #%% files_to_test = #%% tbs_1.abo, tolnlines= 20, tolabs= 1.1e-2, tolrel= 4.0e-2 #%% [shell] #%% post_commands = #%% ww_cp tbs_1o_DS3_WFK tbs_2i_WFK; #%% ww_cp tbs_1o_DS4_SCR tbs_2i_SCR; #%% ww_cp tbs_1o_DS3_WFK tbs_3i_DS1_WFK; #%% ww_cp tbs_1o_DS4_SCR tbs_3i_DS1_SCR; #%% ww_cp tbs_1o_DS3_WFK tbs_3i_DS2_WFK; #%% ww_cp tbs_1o_DS4_SCR tbs_3i_DS2_SCR; #%% ww_cp tbs_1o_DS3_WFK tbs_3i_DS3_WFK; #%% ww_cp tbs_1o_DS4_SCR tbs_3i_DS3_SCR; #%% ww_cp tbs_1o_DS3_WFK tbs_3i_DS4_WFK; #%% ww_cp tbs_1o_DS4_SCR tbs_3i_DS4_SCR; #%% ww_cp tbs_1o_DS3_WFK tbs_3i_DS5_WFK; #%% ww_cp tbs_1o_DS4_SCR tbs_3i_DS5_SCR; #%% ww_cp tbs_1o_DS3_WFK tbs_4i_DS1_WFK; #%% ww_cp tbs_1o_DS4_SCR tbs_4i_DS1_SCR; #%% ww_cp tbs_1o_DS3_WFK tbs_4i_DS2_WFK; #%% ww_cp tbs_1o_DS4_SCR tbs_4i_DS2_SCR; #%% ww_cp tbs_1o_DS3_WFK tbs_4i_DS3_WFK; #%% ww_cp tbs_1o_DS4_SCR tbs_4i_DS3_SCR; #%% ww_cp tbs_1o_DS3_WFK tbs_4i_DS4_WFK; #%% ww_cp tbs_1o_DS4_SCR tbs_4i_DS4_SCR; #%% [paral_info] #%% max_nprocs = 4 #%% [extra_info] #%% authors = M. Giantomassi #%% keywords = GW, BSE #%% description = #%% Crystalline silicon #%% Preparatory run for BS calculations #%% #%% There are four datasets specified in this input: #%% 1) Ground-state calculation to get the density. #%% 2) NSCF run to generate the WFK file on a symmetric k-mesh (4x4x4, gamma-centered) #%% 3) NSCF run to generate another WFK file on a shifted 4x4x4 k-mesh that breaks the symmetry of the BZ sampling #%% 4) SCR calculation with the WFK file generated in the second dataset #%%