# Test entropy in DMFT # _== Convergency and starting # DATASET 1: LDA # DATASET 2: LDA+DMFT ndtset 2 jdtset 1 2 getwfk -1 ##### CONVERGENCE PARAMETERS nstep1 30 nstep2 1 ecut 16 # low cutoff ! pawecutdg 30 tolvrs 1.0d-7 nband 23 occopt 3 tsmear 0.0036749 #npulayit 30 ##### PHYSICAL PARAMETERS nspinor 1 nsppol 2 nspden 2 natom 5 ntypat 3 typat 1 2 3 3 3 ## Mixing to test robustess of etotdmft znucl 23.0 38.0 8.0 # Sr V O*3 xred 0.00 0.00 0.00 0.50 0.50 0.50 0.50 0.00 0.00 0.00 0.50 0.00 0.00 0.00 0.50 acell 3*7.2605 rprim 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 # == Points k and symetries kptopt 4 kptrlatt 3 0 0 0 3 0 0 0 3 # insufficient nb of k-points. 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 istwfk *1 # == LDA+DMFT usedmft1 0 usedmft2 1 dmftbandi 21 # t2g bands only dmftbandf 23 # t2g bands only dmft_nwlo 100 dmft_nwli 100000 dmft_iter 1 dmftcheck 0 dmft_rslf 1 dmft_mxsf 0.7 dmft_dc 1 dmft_t2g 1 # special value for t2g only calculation. # For historical purposes only, do not use outside of tests dmft_occnd_imag 0 # == CTQMC dmft_solv 5 # CTQMC dmftqmc_l 50 dmftqmc_n 1.d6 dmftqmc_therm 10000 # == Entropy calculation dmft_entropy 1 dmft_nlambda 3 # == DFT+U usepawu1 1 usepawu 10 dmatpuopt 1 # The density matrix: the simplest expression. lpawu 2 -1 -1 upawu1 0.00 0.0 0.0 eV upawu2 3.1333333333333333 0.0 0.0 eV f4of2_sla3 0.0 0.0 0.0 jpawu2 0.7583333333333333 0.0 0.0 eV pp_dirpath "$ABI_PSPDIR" pseudos "23v.paw, 38sr.paw, 8o.2.paw" #%% #%% [setup] #%% executable = abinit #%% test_chain = t30.abi, t31.abi #%% [files] #%% files_to_test = #%% t30.abo, tolnlines =120, tolabs =0.005, tolrel = 3.5e-01, fld_options=-medium ; #%% [shell] #%% post_commands = #%% ww_cp t30o_DS2_WFK t31o_DS1_WFK; #%% ww_cp t30o_DS2_data4EntropyDMFT t31o_DS2_data4EntropyDMFT; #%% [paral_info] #%% max_nprocs = 1 #%% [extra_info] #%% authors = B. Amadon, J. Bieder #%% keywords = PAW, DMFT, CTQMC #%% description = Test entropy calculation for SrVO3 within DMFT #%%