5. Search for independent clusters

5.1. cluster

• This program searches for symmetric operations and independent clusters.

• Crystal lattice is determined by UPOSCAR and UPOTCAR files.

• Available for multi-thread calculations using OPENMP.

Input files

• CE.in

• UPOSCAR

• UPOTCAR

Output files

• position.out

• cluster.out

5.2. CE.in

Example

Searching for all clusters up to quadruplets with interatomic distances less than 6.0.

ISUB = 1
NMAX = 4
DTRUNC = 6.0 6.0 6.0 0.0

5.2.1. ISUB tag

Sublattice indexes for performing the CE. The CE is performed on ISUBth lattice sites of UPOSCAR (line 6).

• Default : 1

• Example : ISUB = 1 3

5.2.2. NMAX tag

Maximum number of lattice sites forming clusters.

• Default : 4

• Example : NMAX = 6

5.2.3. DTRUNC tag

Truncation of interatomic distances for searching for pairs, triplets, quadruplets, multiplet clusters.

• Default : 6.0 6.0 6.0 6.0

• Example : DTRUNC = 6.0 6.0 6.0 5.0

5.2.4. SYMPREC tag

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

• Default : 1e-5

• Example : SYMPREC = 1e-5