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
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
5.2.3. 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