mirror of https://github.com/abinit/abinit.git
153 lines
5.9 KiB
Plaintext
153 lines
5.9 KiB
Plaintext
# ----------------------------------------------------------------------------------
|
|
# Automatic test: computation of U in CRPA for SrVO3 for t2g and eg orbitals
|
|
# 3/3
|
|
# Parameters are not converged
|
|
# T. Applencourt and B. Amadon
|
|
#
|
|
# ----------------------------------------------------------------------------------
|
|
ndtset 1
|
|
jdtset 5
|
|
|
|
#==================================================================================
|
|
############ Parameters common to all DATASETS
|
|
#==================================================================================
|
|
##### CONVERGENCE PARAMETERS
|
|
nstep 15
|
|
nline 5 #Number of LINE minimisations
|
|
nnsclo 2 #Number of Non-Self Consistent LOops
|
|
ecut 4.0 # Maximal kinetic energy cut-off, in Hartree
|
|
pawecutdg 5.0 #(60)PAW - Energy CUToff for the Double Grid ( need only when usepaw=1=)
|
|
tolvrs 1.0d-10
|
|
mqgrid 100 # very low value to decrease time for the evaluation of form factor of radial part of phi.phj-tphi.tphj
|
|
mqgriddg 100 # very low value to decrease time for the evaluation of form factor of radial part of phi.phj-tphi.tphj
|
|
|
|
occopt 3 #OCCupation OPTion
|
|
tsmear 0.0036749 #Temperature of SMEARing
|
|
#diemix 0.2 #model DIElectric MIXing factor
|
|
#prtdos1 1
|
|
#
|
|
##### PHYSICAL PARAMETERS
|
|
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 #vectors (X) of atom positions in REDuced coordinates
|
|
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 #Real space PRIMitive translations
|
|
0.0 1.0 0.0
|
|
0.0 0.0 1.0
|
|
|
|
ngkpt 2 2 2 #K - PoinTs grid : Real space LATTice
|
|
nshiftk 1 #No shift
|
|
shiftk
|
|
0 0 0
|
|
istwfk *1
|
|
|
|
#For all the dataset
|
|
nsym 1
|
|
gw_icutcoul 6
|
|
nband 27
|
|
|
|
#==================================================================================
|
|
############ FIRST DATASET: First dataset with all the symetries to compute DEnsity
|
|
#==================================================================================
|
|
nsym1 0
|
|
|
|
|
|
#==================================================================================
|
|
############ SECOND DATASET: Read density and produce wavefunctions with nsym=1
|
|
#==================================================================================
|
|
#Bug with the convergence of the DEN file
|
|
getden2 -1
|
|
nstep2 10
|
|
nnsclo2 5
|
|
nline2 5
|
|
|
|
#==================================================================================
|
|
############ THIRD DATASET: Read Wfc and produce KSS file
|
|
#==================================================================================
|
|
# Definitions of parameters for the calculation of the KSS file
|
|
getwfk3 -1
|
|
nbandkss3 -1 # Number of bands in KSS file (-1 means the maximum possible)
|
|
|
|
kssform 3
|
|
# == LDA+DMFT
|
|
# == Compute Projected Wannier functions
|
|
plowan_compute3 1 # Activate the computation of Wannier functions
|
|
plowan_bandi 21 # First band for Wannier functions
|
|
plowan_bandf 25 # Last band for Wannier functions
|
|
plowan_natom 1 # Number of atoms
|
|
plowan_iatom 1 # Index of atoms
|
|
plowan_nbl 1 # Number of the orbitals
|
|
plowan_lcalc 2 # Index of the orbitals (2 -> d)
|
|
plowan_projcalc 7 # Projector for the orbitals
|
|
|
|
# == DFT+U
|
|
usepawu 1 # DFT+U is used.
|
|
dmatpuopt 1 # choose expression of the density matrix
|
|
lpawu 2 -1 -1
|
|
upawu 0.0000000000000000 0.0 0.0 eV
|
|
f4of2_sla 0.0 0.0 0.0
|
|
jpawu 0.0000000000000000 0.0 0.0 eV
|
|
|
|
#==================================================================================
|
|
############ FOURTH DATASET: Calculation of the screening (epsilon^-1 matrix)
|
|
#==================================================================================
|
|
optdriver4 3 # Screening calculation
|
|
getwfk4 -1 # Obtain KSS file from previous dataset
|
|
ecutwfn4 4.0 # Cut-off energy of the planewave set to represent the wavefunctions. It would be more convenient to keep the default ecut value.
|
|
ecuteps4 4.0 # Cut-off energy of the planewave set to represent the dielectric matrix. It is important to adjust this parameter.
|
|
plowan_compute4 10
|
|
# ppmfrq4 16.1 eV # Imaginary frequency where to calculate the screening
|
|
nfreqre4 1
|
|
nfreqim4 0
|
|
awtr4 1
|
|
ucrpa_bands4 21 25 # crpa bands
|
|
ucrpa4 1
|
|
inclvkb4 0
|
|
fftgw4 0
|
|
|
|
#==================================================================================
|
|
############ FIFTH DATASET: Calculation of the Self-Energy matrix elements (GW corrections)
|
|
#==================================================================================
|
|
optdriver5 4 # Self-Energy calculation
|
|
ucrpa5 1 # For the calcul of U
|
|
# getwfk5 3 # Obtain KSS file from dataset 1
|
|
irdwfk5 1
|
|
# getscr5 4 # Obtain SCR file from previous dataset
|
|
irdscr5 1
|
|
ecutwfn5 2.0 # Planewaves to be used to represent the wavefunctions. It would be ore convenient to keep the default ecut value.
|
|
ecutsigx5 2.0 # Dimension of the G sum in Sigma_x. It would be better to keep the default ecut value.
|
|
plowan_compute5 10
|
|
#(the dimension in Sigma_c is controlled by ecuteps)
|
|
ppmodel 3 # in order to use only one frequency
|
|
gwcalctyp5 2
|
|
nkptgw5 0 # All k-points
|
|
nfreqsp5 1
|
|
freqspmax5 1 eV
|
|
freqspmin5 0 eV
|
|
|
|
pp_dirpath "$ABI_PSPDIR"
|
|
pseudos "23v.paw, 38sr.paw, 8o.paw"
|
|
|
|
#%%<BEGIN TEST_INFO>
|
|
#%% [setup]
|
|
#%% executable = abinit
|
|
#%% test_chain = t23.abi, t24.abi, t25.abi
|
|
#%% need_cpp_vars = !HAVE_MPI_IO_DEFAULT, !HAVE_NETCDF_DEFAULT
|
|
#%% [files]
|
|
#%% files_to_test =
|
|
#%% t25.abo, tolnlines= 12, tolabs= 2.0e-3, tolrel= 2.0e-3, fld_options = -medium
|
|
#%% [paral_info]
|
|
#%% max_nprocs = 2
|
|
#%% [extra_info]
|
|
#%% keywords = GW, DMFT, FAILS_IFMPI, cRPA
|
|
#%% authors = T. Applencourt, B. Amadon, R. Outerovitch
|
|
#%% description = Test the computation of U in CRPA for SrVO3 for t2g and eg orbitals.
|
|
#%% Uses KSS and SCR file from tests 23 and 24.
|
|
#%% topics = CalcUJ
|
|
#%%<END TEST_INFO>
|