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      : normal
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 (%)                   -0.8852     -0.2600      0.7942
b change (%)                   -0.9056      0.0076      0.5826
c change (%)                   -0.1373      0.2566      0.4558
volume change (%)              -1.0645      0.4056      2.4347
alpha change (degree)          -0.0229      0.3005      0.6420
beta change (degree)           -0.1298      0.2153      0.4515
gamma change (degree)          -0.0672      0.0153      0.0682

Largest contraction : POSCAR_3.vasp (-1.0645%)
Largest expansion   : POSCAR_2.vasp (+2.4347%)
Largest cell strain : POSCAR_2.vasp

Atomic displacements
--------------------
Mean displacement   : 0.019179 Angstrom
Median displacement : 0.018233 Angstrom
RMS displacement    : 0.019457 Angstrom
95th percentile     : 0.023957 Angstrom
Maximum displacement: 0.024553 Angstrom
Maximum location    : POSCAR_3.vasp, Si atom 2

Distribution (Angstrom)
 0.0000 -  0.0025 |       0   0.00% 
 0.0025 -  0.0049 |       0   0.00% 
 0.0049 -  0.0074 |       0   0.00% 
 0.0074 -  0.0098 |       0   0.00% 
 0.0098 -  0.0123 |       0   0.00% 
 0.0123 -  0.0147 |       0   0.00% 
 0.0147 -  0.0172 |       3  50.00% ########################################
 0.0172 -  0.0196 |       1  16.67% #############
 0.0196 -  0.0221 |       0   0.00% 
 0.0221 -  0.0246 |       2  33.33% ###########################

Minimum distances
-----------------
Original structure : 2.368112 Angstrom
Generated minimum  : 2.327137 Angstrom
Generated mean     : 2.348565 Angstrom
Generated maximum  : 2.382606 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.
