abinit/tests/v7/Input/t29.abi

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# 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"
#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% test_chain = t28.abi, t29.abi
#%% exclude_builders = alps_intel_2025_oneAPI
#%% [files]
#%% files_to_test =
#%% t29.abo, tolnlines =150, tolabs = 1.1e-1, tolrel = 5.0e-2, 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
#%%<END TEST_INFO>