# Testing DMFT entropy # # == Convergency and starting # DATASET 1: LDA # DATASET 2: DMFT ndtset 1 jdtset 2 prtvol 4 pawprtvol 3 irdwfk2 1 ##### CONVERGENCE PARAMETERS nstep1 30 nstep2 1 ecut 12 pawecutdg 60 tolvrs 1.0d-10 nband 20 occopt 3 tsmear 0.00173918086 ##### PHYSICAL PARAMETERS natom 1 ntypat 1 typat 1 znucl 58.0 xred 0.d0 0.d0 0.d0 acell 3*9.75 rprim 0.0 1/2 1/2 1/2 0.0 1/2 1/2 1/2 0.0 # == Points k and symetries 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 20 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 dmft_entropy 1 dmft_nlambda 3 # == CTQMC dmft_solv 5 # CTQMC dmftqmc_seed 3 dmftqmc_l 50 dmftqmc_n 1.d6 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 1 # correlations dmftctqmc_gmove 10000 # 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 0.3 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] #%% files_to_test = #%% t29.abo, tolnlines =150, tolabs = 2e-6, tolrel = 2.2e-6, fld_options=-easy #%% [paral_info] #%% max_nprocs = 1 #%% [extra_info] #%% authors = J. Bieder, B. Amadon #%% keywords = PAW, DMFT, CTQMC #%% description = Test CT-QMC options only. Not realistic #%%