# Convergence of ZPR wrt q-sampling with Sternheimer method ndtset 3 nband 20 ngkpt1 4 4 4 eph_ngqpt_fine1 4 4 4 getwfk_filepath1 "teph4zpr_3o_DS1_WFK" ngkpt2 8 8 8 eph_ngqpt_fine2 8 8 8 getwfk_filepath2 "teph4zpr_3o_DS2_WFK" ngkpt3 12 12 12 eph_ngqpt_fine3 12 12 12 getwfk_filepath3 "teph4zpr_3o_DS3_WFK" eph_stern 1 getpot_filepath "MgO_eph_zpr/flow_zpr_mgo/w0/t0/outdata/out_POT.nc" # nline tolwfr getddb_filepath "teph4zpr_1_DDB" ddb_ngqpt 4 4 4 getdvdb_filepath "teph4zpr_2_DVDB" ecut 35.0 nshiftk 1 shiftk 0 0 0 mixprec 1 boxcutmin 1.1 # Important to speedup the calculation and reduce memory. ############################################## #### SECTION: eph ############################################## optdriver 7 eph_task 4 tmesh 0 100 4 # [start, step, num_T] in K prtphdos 0 # Disable computation of PHDOS to save some time ############################################## #### SECTION: Sigma_nk ############################################## nkptgw 1 kptgw 0.0 0.0 0.0 bdgw 8 9 zcut 0.01 eV pp_dirpath = "$ABI_PSPDIR" pseudos = "O.psp8, Mg-sp-gw.psp8" structure = "abifile:MgO_eph_zpr/flow_zpr_mgo/w0/t0/outdata/out_DEN.nc" ############################################################## # This section is used only for regression testing of ABINIT # ############################################################## #%% #%% [setup] #%% executable = abinit #%% test_chain = teph4zpr_1.abi, teph4zpr_2.abi, teph4zpr_3.abi, teph4zpr_4.abi, #%% teph4zpr_5.abi, teph4zpr_6.abi, teph4zpr_7.abi, teph4zpr_8.abi #%% [files] #%% use_git_submodule = MgO_eph_zpr #%% files_to_test = #%% teph4zpr_7.abo, 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 = Convergence of ZPR wrt q-sampling with Sternheimer method #%%