3/6/19
Large-scale Atomic Simulation with neural network Potential
L 1 S . -
LASP 8 1
1
LASP Ue8 , lasp.in lasp.str ( input input.arc )
lasp.in a 0 0202
PotentialNN/VASP/SIESTA/LAMMPS/D3/USB examples
Explore_type H
SSW/NVE/NVT/NPT/train
3/6/19
Large-scale Atomic Simulation with neural network Potential
S 2 a . -
LASP r1
2
lasp.str U arc 1 p26 CORE p0
1-4 : B eH arc 0
5 : PBC
a b c alpha beta gamma
6 : L x , y z
Lv 8
: EndEnd
3/6/19
Large-scale Atomic Simulation with neural network Potential
L 02 . -
LASP 1
3
H NN Sa B 1 NN pot
SSW
lasp.out
all.arcU
SSWtraj 8 e
Best.arc 8U
3/6/19
Large-scale Atomic Simulation with neural network Potential
2 . -
LASP 1
4
a
allkeys.log p 0H
Badstr.arc NN 81NN v r8 0
allstr.arc SSW 8 0v
allfor.arc SSW 8 0v S force &stress
U SSW.printevery Ta 2 NN PES1 a
BVASP 1 L a1 e
3/6/19
Large-scale Atomic Simulation with neural network Potential
2 S L B . -
LASP U a1
5
1 Hall.arc, best.arc, allstr.arc
UMaterial Studio WINDOWS 0 8 arc 0
8 1 arc, UMS
3/6/19
Large-scale Atomic Simulation with neural network Potential
L 12 B . -
LASP 1
6
H
Lasp.out minimum
minimum U/S8
minimum force eV/AngSSW
SSW
0
OrderParameterQ2 Q4 and Q6
SSW
