# ZPR computation at Gamma for MgO. Convergence of ZPR wrt nband ndtset 3 nband: 20 nband+ 20 ecut 35.0 ngkpt 4 4 4 nshiftk 1 shiftk 0 0 0 ############################################## #### SECTION: eph ############################################## optdriver 7 eph_task 4 tmesh 0 100 4 # [start, step, num_T] in K getddb_filepath "teph4zpr_1_DDB" ddb_ngqpt 4 4 4 getdvdb_filepath "teph4zpr_2_DVDB" getwfk_filepath "teph4zpr_3o_DS1_WFK" ############################################## #### SECTION: Sigma_nk ############################################## nkptgw 1 kptgw 0.0 0.0 0.0 bdgw 8 9 zcut 0.01 eV structure = "abifile:MgO_eph_zpr/flow_zpr_mgo/w0/t0/outdata/out_DEN.nc" pp_dirpath = "$ABI_PSPDIR" pseudos = "O.psp8, Mg-sp-gw.psp8" #%% #%% [setup] #%% executable = abinit #%% test_chain = teph4zpr_1.in, teph4zpr_2.in, teph4zpr_3.in, teph4zpr_4.in, #%% teph4zpr_5.in, teph4zpr_6.in, teph4zpr_7.in, teph4zpr_8.in #%% [files] #%% use_git_submodule = MgO_eph_zpr #%% files_to_test = #%% teph4zpr_5.out, tolnlines= 57, tolabs= 3.000e-02, tolrel= 6.000e-03 #%% [paral_info] #%% max_nprocs = 10 #%% [extra_info] #%% authors = M. Giantomassi #%% keywords = NC, DFPT, EPH #%% description = ZPR computation at Gamma for MgO. Convergence of ZPR wrt nband #%%