[Wannier] convergence problem

[Christian Santiago Helman]

Hi !

I'm trying to obtain the wannier functions from a vasp-run and also from a
wien2k-run.
My first intent is to use as many wannier functions as bands, avoiding the
disentangle process.
Both cases (wien and vasp) the wannierization process reach a delta spread
of
10^(-5) and the spread is 1521 Ang^2.
Both cases I activate both, the "use_bloch_phases" and "guiding_centres"
flags.
 I try lowering the trial_step flag, but nothing change.

The system is FeMnAs in a orthorombic structure as shown in ref. Crys.
Growth.
Des. 13, 4279 (2013).

any ideas?, suggestion? any road map to follow in these cases?

I add the .win file created by vasp

Thanks in advance!!

#------------
# First part: generate the inputs for the wannierization process
# using the DFT tool (VASP). It will produce wannier90.eig,
# wannier90.amn, wannier90.mmn, and write some more data into
# this file (atomic positions, lattice vectors, k points)
# ----------

 num_wann =   104  # set to NBANDS by VASP
# exclude_bands :

#Begin Projections
#Fe:l=2
#Mn:l=2
#As:Random
#End Projections
#
# WANNIERISE
 num_iter         = 1000
# num_cg_steps     = 5
# #conv_window      = -1
# #conv_tol         = 1.0E-10
# #conv_noise_amp   = -1
# #conv_noise_num   = 3
# #num_dump_cycles  = 100
num_print_cycles = 100
# #write_r2mn       = F
#
 guiding_centres  = T
# #num_guiding_centres = 1
# #num_no_guide_iter   = 0
# trial_step       = 0.5  # Si no converje hay que achicar este número
fixed_step       =  0.001 # OJO no se puede usar con el trial
 use_bloch_phases = T
#
#


write_xyz=.TRUE. # write the center of the Wannier functions and the atom
                 # positions into the file wannier90_centres.xyz

#restart = wannierise

begin unit_cell_cart
     6.3600000     0.0000000     0.0000000
     0.0000000     3.8250000     0.0000000
     0.0000000     0.0000000     7.0400000
end unit_cell_cart

begin atoms_cart
Mn       3.3891047     0.9562500     1.2508822
Mn       0.2090557     0.9562500     2.2689905
Mn       6.2088375     2.8687500     4.7076746
Mn       3.0287991     2.8687500     5.8524437
Fe       5.4889162     2.8687500     0.3869629
Fe       2.3088824     2.8687500     3.1330466
Fe       4.0007149     0.9562500     3.9121473
Fe       0.8207207     0.9562500     6.6478703
As       4.6843995     2.8687500     2.6205986
As       4.8481463     0.9562500     6.1253609
As       1.6680677     0.9562500     4.4347644
As       1.5043553     2.8687500     0.8992580
end atoms_cart

mp_grid =    12    12    12
kmesh_tol=0.00001

begin kpoints
     0.0416667     0.0416667     0.0416667
     0.1250000     0.0416667     0.0416667
 a lot of kpoints.............
end kpoints


-- 
Lic. Christian Helman
Gerencia de Investigaciones y Aplicaciones
Centro Atómico Constituyentes-CNEA
Av. General Paz 1499, Pdo de San Martin
Pcia. Buenos Aires, Argentina
Tel:++54-11-6772-7102
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