How to convert the information from system.am to amulet.ini and impurity_X.ini files?
After an execution of the wannier_ham.x
program (part of the Quantum Espresso) two files will be created. The first file is hamilt.am
and it is in the format compatible with the AMULET code. The second file is system.am
and it contains an information about the Wannier functions used for the Hamiltonian construction. The system.am
looks like this (example of NiO):
# This file was generated on: 26Feb2016 1:35:53
&hash
1456446953
&cell
7.926648360
0.00000 0.50000 0.50000
0.50000 0.00000 0.50000
0.50000 0.50000 0.00000
&atoms
2
Ni 0.00000 0.00000 0.00000
O 0.50000 0.50000 0.50000
&nelec
14.00
&efermi
11.2814
# Basis description:
# dim, nblocks
# atom_sym, atom_num, l_sym, block_dim, block_start, orbitals(1:block_dim)
&basis
8 2
Ni 1 d 5 1 7 8 6 9 5
O 2 p 3 6 3 4 2
Partially, the information from this file is used to setup properly amulet.ini
and impurity_X.ini
files. The information you need for the amulet.ini
file is in &nelec
section, which is a number of valence electrons for the Hamiltonian in the Wannier function representation (14=2p2O+4s2Ni+3d8Ni). This number goes to a ntotal
token of amulet.ini
file. The value of the chemical potential of &nelec
section goes to mu
token:
TinK = 500
L = 1000
ecut = 500
istart = 1
niter = 7
alpha = 0.9
mu = 11.28
ntotal = 14
The information from the &basis
section of system.am
file is used to setup the impurity_X.ini
file. As we regard only Ni atom as correlated, then there is one type of impurity and this file must be named impurity_1.ini
. The data you need belongs to the Ni atom. The name of atom (atom_sym
in system.am
) goes to a token name
in the impurity_1.ini
. block_dim
corresponds to a nlm
token (fourth column). block_start
is a himppos
token.
name = Ni
nlm = 5
himppos = 1
U = 6
J = 0.9
DC_type = sfll
solver = ct-qmc-w
nqmc = 640000