[Control]: Control parameters

Various general parameters of the calculation.

Parameter	Type	Default	Description
job_name	<string>	NONE	Mandatory job name
job_type	<string>	NONE	Type of calculations: check, sc, dos, bsf, atomic
xc_type	<string>	lda	XC functional type: lda (or ca), pbe
spin_polarized	<logical>	no	Spin polarization: yes, no
soft_core	<string>	auto	Soft-core (yes) or frozen-core (no) calculation; auto selects “soft core” but with a more efficient update of core states
restart	<string>	soft	Ignore the stored state (force), preferably start from the stored state (soft), start from the stored state or fail (forbid)
length_unit	<string>	au	Input length units: A or AA (for \(\AA\)), au for atomic units
energy_unit	<string>	Ry	Input energy units: eV, Ry, or Ha
temperature	<float>	0.0	Electronic temperature in K
max_iter	<integer>	100	Maximum number of DFT self-consistent iterations
max_lin_iter	<integer>	31	Maximum number of small (linear) iterations
n_init_iter	<integer>	5	Number of initial warm-up iterations (cf. init_chd_mix)
max_cpa_iter	<integer>	7	Maximum number of CPA iterations
etot_tol	<float>	1e-6	Error tolerance for the convergence of the total energy
chd_tol	<float>	1e-4	Error tolerance for the convergence of the charge density
spd_tol	<float>	1e-4	Error tolerance for the convergence of the spin density
ef_tol	<float>	1e-8	Error tolerance for the convergence of the Fermi level
cpa_tol	<float>	1e-6	Error tolerance for the convergence of the CPA coherent potential
sym_tol	<float>	1e-6	Error tolerance for the symmetry determination and checks
pot_mix	<float>	0.9	Linear mixing parameter for the KS potential
ef_mix	<float>	0.9	Linear mixing parameter for the Fermi level
kappa_correction	<logical>	no	\(\kappa\)-correction included: yes, no
log	<string>	NONE	Logging options: profile, small_iter, big_iter, struct, scm_details, fermi_search, cpa, cpa_details, debug, energy
chd_mixing	<block>		Parameters of charge and spin density mixing

---

chd_mixing block defines charge and spin density mixing parameters as follows:

chd_mixing =
    chd_type = ...
    chd_params = ...

Note that the parameter block must be indented with respect to the keyword.

The available density mixing paramters are

---

chd_type	<string>	anderson	Type of the charge density mixer: linear, anderson, none (means no mixing is done: not recommended)
chd_params	<array>	2, 0.01	Mixer parameters: [\(\alpha\)] for linear, [order, \(\beta\)] for anderson
spd_type	<string>	none	Type of the spin density mixer: linear, anderson, none (implies combined mixing with the charge density)
spd_params	<array>	0.1	Mixer parameters: [\(\alpha\)] for linear, [order, \(\beta\)] for anderson
init_chd_mix	<float>	0.01	Coefficient of the linear charge density mixer during the initial warm-up iterations (see n_init_iter)
init_spd_mix	<float>	0.01	Coefficient of the linear spin density mixer during the initial warm-up iterations (see n_init_iter)

---

Notes:

• string values are case insensitive

• logical values yes and no have aliases true and false, respectively

• array values can be separated by whitespace, commas are optional and used in the documentation for convenience

• square brackets for array values, [val1, val2, …], are used in the documentation for clarity and should not be used in the input file