# Testing CTQMC options # # == Convergency and starting # DATASET 1: LDA # DATASET 2: DMFT ndtset 2 jdtset 1 2 prtvol 4 pawprtvol 3 getwfk -1 ##### CONVERGENCE PARAMETERS nstep1 30 nstep2 2 ecut 10 pawecutdg 40 tolvrs 1.0d-10 nband 17 occopt 3 tsmear 0.00173918086 diemix 0.1 ##### PHYSICAL PARAMETERS natom 1 ntypat 1 typat 1 znucl 58.0 xred 0.d0 0.d0 0.d0 acell 3*9.1274 rprim 0.0 1/2 1/2 1/2 0.0 1/2 1/2 1/2 0.0 # == Points k and symetries paral_kgb 0 fftalg 112 # Needed to preserve the old behaviour. kptopt 4 kptrlatt 4 0 0 0 4 0 0 0 4 nshiftk 4 shiftk 1/2 1/2 1/2 1/2 0.0 0.0 0.0 1/2 0.0 0.0 0.0 1/2 # == LDA+DMFT usedmft1 0 usedmft2 1 dmftbandi 5 dmftbandf 17 dmft_nwlo 100 dmft_nwli 10000 dmft_iter 1 dmftcheck 0 # For historical purposes only, do not use outside of tests dmft_occnd_imag 0 # == CTQMC dmft_solv 5 # CTQMC dmftqmc_l 50 dmftqmc_n 3.d7 dmftqmc_therm 10000 # In general the correct value for dmftctqmc_basis is 1 (the default) dmftctqmc_basis 2 # to preserve the test dmftctqmc_check 0 # check calculations dmftctqmc_correl 0 # correlations dmftctqmc_gmove 1000 # perturbation dmftctqmc_grnns 0 # green noise dmftctqmc_meas 1 # modulo de mesure E dmftctqmc_mrka 0 # markov analysis dmftctqmc_mov 0 # movie dmftctqmc_order 050 # perturbation dmft_rslf 1 dmft_read_occnd 1 dmft_mxsf 0.1 dmft_dc 1 # == DFT+U usepawu1 1 usepawu 10 dmatpuopt 1 # choose expression of the density matrix lpawu 3 # U on d-orbitals of Ni, no U on oxygen upawu1 0.00 # values in Hartree upawu2 6 eV # values in Hartree jpawu 0.0000 # values in Hartree pp_dirpath "$ABI_PSPDIR" pseudos "58ce.paw" #%% #%% [setup] #%% executable = abinit #%% [files] #%% [paral_info] #%% nprocs_to_test = 4,10 #%% max_nprocs = 10 #%% [NCPU_4] #%% files_to_test = #%% t92_MPI4.abo, tolnlines= 178, tolabs= 0.03, tolrel= 0.03, fld_options = -medium #%% [NCPU_10] #%% files_to_test = #%% t92_MPI10.abo, tolnlines= 178, tolabs= 0.017, tolrel= 0.03, fld_options = -medium #%% [extra_info] #%% authors = J. Bieder, B. Amadon #%% keywords = DMFT, CTQMC #%% description = Test CT-QMC parallelism #%%