mirror of https://github.com/abinit/abinit.git
103 lines
2.3 KiB
Plaintext
103 lines
2.3 KiB
Plaintext
# _== Convergency and starting
|
|
# DATASET 1: LDA
|
|
# DATASET 2: LDA+DMFT
|
|
ndtset 2
|
|
jdtset 1 2
|
|
prtvol 4
|
|
pawprtvol 3
|
|
getwfk -1
|
|
|
|
##### CONVERGENCE PARAMETERS
|
|
nstep1 30
|
|
nstep2 1
|
|
ecut 16 # low cutoff !
|
|
pawecutdg 60
|
|
tolvrs 1.0d-7
|
|
nband 23
|
|
occopt 3 tsmear 2000 K
|
|
#npulayit 30
|
|
|
|
##### PHYSICAL PARAMETERS
|
|
nspinor 1
|
|
nsppol 2
|
|
nspden 2
|
|
natom 5 ntypat 3 typat 1 2 3 3 3
|
|
znucl 23.0 38.0 8.0
|
|
# V Sr 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 200 # log frequency are not used when dmft_solv=6 or 7
|
|
dmft_nwli 100
|
|
dmft_iter 1
|
|
dmftcheck 0
|
|
dmft_rslf 0
|
|
dmft_mxsf 0.7
|
|
dmft_dc 1
|
|
dmft_t2g 1 # special value for t2g only calculation.
|
|
dmft_tolfreq 0.01
|
|
dmftctqmc_triqs_nleg 30
|
|
# For historical purposes only, do not use outside of tests
|
|
dmft_occnd_imag 0
|
|
|
|
# == CTQMC
|
|
dmft_solv 7 # Rotationally invariant interaction with TRIQS/CTHYB Monte Carlo code.
|
|
dmftqmc_l 201
|
|
dmftqmc_n 1.d6
|
|
dmftqmc_therm 10000
|
|
|
|
# == 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"
|
|
|
|
#%%<BEGIN TEST_INFO>
|
|
#%% [setup]
|
|
#%% executable = abinit
|
|
#%% need_cpp_vars = HAVE_TRIQS_v1_4
|
|
#%% [files]
|
|
#%% files_to_test =
|
|
#%% t01.abo, tolnlines =2, tolabs =1.1e-06, tolrel = 2.0e-03, fld_options=-medium ;
|
|
#%% [paral_info]
|
|
#%% nprocs_to_test = 4
|
|
#%% max_nprocs = 4
|
|
#%% [NCPU_4]
|
|
#%% files_to_test =
|
|
#%% t99_MPI4.abo, tolnlines = 0, tolabs = 0.0, tolrel = 0.0, fld_options = -medium;
|
|
#%% t99_MPI4o_DS2_Legendre_coefficients.dat, tolnlines = 0, tolabs = 0.0, tolrel = 0.0, fld_options = -medium
|
|
#%% [extra_info]
|
|
#%% authors = B. Amadon, V. Planes
|
|
#%% keywords = PAW, DMFT, CTQMC, TRIQS
|
|
#%% description = Test CT-QMC within DMFT in ABINIT and QMC solver from TRIQS for VSrO3 NSCF over density
|
|
#%%<END TEST_INFO>
|