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      : uniform
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 (%)                   -0.9178      0.0102      0.5813
b change (%)                   -0.2978      0.0803      0.6126
c change (%)                    0.0581      0.4061      1.0338
volume change (%)               0.2041      0.5119      0.6929
alpha change (degree)           0.1773      0.3047      0.5120
beta change (degree)           -0.4544     -0.1190      0.5497
gamma change (degree)          -0.5953     -0.1476      0.1994

Largest contraction : POSCAR_3.vasp (+0.2041%)
Largest expansion   : POSCAR_1.vasp (+0.6929%)
Largest cell strain : POSCAR_2.vasp

Atomic displacements
--------------------
Mean displacement   : 0.014471 Angstrom
Median displacement : 0.014300 Angstrom
RMS displacement    : 0.015027 Angstrom
95th percentile     : 0.019419 Angstrom
Maximum displacement: 0.019626 Angstrom
Maximum location    : POSCAR_3.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 |       1  16.67% ####################
 0.0100 -  0.0120 |       2  33.33% ########################################
 0.0120 -  0.0140 |       0   0.00% 
 0.0140 -  0.0160 |       0   0.00% 
 0.0160 -  0.0180 |       1  16.67% ####################
 0.0180 -  0.0200 |       2  33.33% ########################################

Minimum distances
-----------------
Original structure : 2.368112 Angstrom
Generated minimum  : 2.341648 Angstrom
Generated mean     : 2.346896 Angstrom
Generated maximum  : 2.350285 Angstrom
Shortest structure : POSCAR_2.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.
