GPUMDkit Perturbation Report
============================

Input structure : POSCAR
Structures      : 3
Atoms/structure : 2
Elements        : Si

Perturbation settings
---------------------
Cell fraction   : 0.010000
Atom distance   : 0.020000 Angstrom
Atom style      : const
dpdata version  : 1.1.0

Reference cell
--------------
Lengths (A)     : 3.867115 3.867115 3.867115
Angles (degree) : 60.000000 60.000000 60.000000
Volume (A^3)    : 40.892732

Cell changes
------------
Quantity                       Minimum        Mean     Maximum
a change (%)                   -0.6533     -0.2520      0.1622
b change (%)                   -0.8510     -0.4194      0.1780
c change (%)                   -0.4682      0.1487      0.6410
volume change (%)              -1.1909     -0.3105      0.7248
alpha change (degree)          -0.4069      0.1465      0.4296
beta change (degree)           -0.1465      0.0000      0.2738
gamma change (degree)          -0.0687      0.1418      0.3354

Largest contraction : POSCAR_1.vasp (-1.1909%)
Largest expansion   : POSCAR_3.vasp (+0.7248%)
Largest cell strain : POSCAR_1.vasp

Atomic displacements
--------------------
Mean displacement   : 0.020000 Angstrom
Median displacement : 0.020000 Angstrom
RMS displacement    : 0.020000 Angstrom
95th percentile     : 0.020000 Angstrom
Maximum displacement: 0.020000 Angstrom
Maximum location    : POSCAR_1.vasp, Si atom 1

Distribution (Angstrom)
 0.0000 -  0.0020 |       0   0.00% 
 0.0020 -  0.0040 |       0   0.00% 
 0.0040 -  0.0060 |       0   0.00% 
 0.0060 -  0.0080 |       0   0.00% 
 0.0080 -  0.0100 |       0   0.00% 
 0.0100 -  0.0120 |       0   0.00% 
 0.0120 -  0.0140 |       0   0.00% 
 0.0140 -  0.0160 |       0   0.00% 
 0.0160 -  0.0180 |       0   0.00% 
 0.0180 -  0.0200 |       6 100.00% ########################################

Minimum distances
-----------------
Original structure : 2.368112 Angstrom
Generated minimum  : 2.335716 Angstrom
Generated mean     : 2.344003 Angstrom
Generated maximum  : 2.355681 Angstrom
Shortest structure : POSCAR_1.vasp
Shortest pair      : Si atom 1 - Si atom 2

Notes
-----
Atomic displacements exclude affine motion caused by cell deformation.
No structural acceptance threshold was applied.
