10. Ground state search

10.1. gss

• Searching for the ground state structures by calculating energies of all configurations within an arbitrary lattice.

• Available only for binary systems.

• Available for multi-thread calculations using OPENMP.

Input files

• GS.in

• UPOSCAR

• UPOTCAR

• ECI

• of.out

Output files

• gs.out

• LATTICE-GSS

10.2. GS.in

Energies of all structures with 12 A-atoms (spin=+1) and 4 B-atoms (spin=-1) constructed by the 2x2x1 expansion of a 4-atoms unit cell (16-atoms cell).

ISUB = 1
NUCELL = 2 2 1
NCHANGE = 4
SPIN = 1 -1

10.2.1. ISUB tag

Sublattice indexes for considering atomic configurations. Atomic configurations are considered on ISUBth lattice sites of UPOSCAR (line 6).

• Default : 1

• Example : ISUB = 1 3

10.2.2. NCHANGE tag

Number of atoms. In N-nary systems, set N-1 kinds of atoms. The number of the other kind of atoms is automatically set to (number of lattice sites - NCHANGE).

• Default : none

• Example : NCHANGE = 6

10.2.3. SPIN tag

Spin values of atoms. In binary systems, SPIN tag has two kinds of values. The same correspondence between spins and atom types used in correlation should be used here.

• Default : none

• Example : SPIN = 1 -1

In the above example, spin values of NCHANGE atoms are set to -1.

10.2.4. NUCELL tag

Energies of all configurations within a supercell constructed by the NUCELL expansion of the unit cell.

• Default : none

• Example : NUCELL = 2 1 1

10.2.5. SYMPREC tag

Numerical precision for searching for symmetry operations (unit: fractional coordinates).

• Default : 1e-5

• Example : SYMPREC = 1e-5