11/30/18

Large-scale Atomic Simulation with neural network Potential

e 2 r . -

LASP 8 9 – H MD 0

NVT p 2 H N01 V01L T0 U 2Nose-Hoover

H 2 vS L 1aB p1 B

1

NPT - p 2 H N01 P01L T0 U 2Parrinello-Rahman

p

11/30/18

Large-scale Atomic Simulation with neural network Potential

LU2 S U . -

LASP 8 9 – MD 0

2

explore_type nptNVT

LASP explore_type2

NPT

MD a B 1MD.dt 1 fs0

p1 1dt e H

explore_type nvt

MD.target_T K0MD.target_P GPa0MD.ttotal MD fs

11/30/18

Large-scale Atomic Simulation with neural network Potential

e p . -

LASP 8 9 – B MD0 1

3

MD.print_freq 0lasp.out1U a

MD.print_strfreq (md.arc)U a

MD 2 0 1

md.arc r

MD.Lpericonstr F HL 00211

Lasp.out p S

MD.Lrestart F H md.restart v

11/30/18

Large-scale Atomic Simulation with neural network Potential

2 r a L . -

LASP v 9 – S MD 0

4

MD.nhmass 1000 eV fs^2

MD e3

MD.prmass 1000

1 1 Be 100 2000

8 , e

p 2 1 U 1eH

11/30/18

Large-scale Atomic Simulation with neural network Potential

U2 a U . -

LASP 8 9 – MD 0

5

LASP e lasp.out2

HSMDHS B

B

HS

2MD L1 U

11/30/18

Large-scale Atomic Simulation with neural network Potential

B 1 S . -

LASP L8 9 – MD 20

6

MD.nhmass 100 MD.nhmass 1000

MD.prmass 100 MD.prmass 1000

H 1000 fs)

H 1000 fs)

11/30/18

Large-scale Atomic Simulation with neural network Potential

1 S B L . -

LASP 9 –8 MD 20

7

MD H

• Starting from bcc-Ti, a =b=13.239 Å, c = 47.207 Å

• each run with 5 ps for equilibrium, and 20 ps for production

• NPT ensemble

11/30/18

Large-scale Atomic Simulation with neural network Potential

B 1 L H . -

LASP 9 – MD 208

8

Melting curve of Ti

T+ = 1818.62 K, T- = 1364.26 K, Tm = 1607.74 K

A bit lower than experiment (1900 K)