MetaDynamics + USPEX + VASP

[Liuxi Tan]

Hello Manage,

I am trying to get the stable structure with USPEX + vasp. But there is no example file for vasp. Please tell me if the incar for vasp is right or not:

---- INCAR:

System = 4Cu NPT test   

ENCUT  = 230 

LPLANE = .True.

LWAVE  = .False.

LCHARG = .False.

NPAR   = 4

LSCALU = .False.

NSIM   = 4

ALGO   = Normal

IBRION = 0

MDALGO = 11  !! 11 or 21 for metadynamics with an Andersen, or

             !! Nose-Hoover thermostat, respectively

PSTRESS = 0.00001 ! 1 atm  

TEBEG  = 2700  

TEEND  = 2700 

NBLOCK = 25

KBLOCK = 4

SMASS  = -1 

!PMASS  = 1000

!POMASS = 5

!LANGVIN_GAMMA   = 50 

!LANGVIN_GAMMA_L = 50

NSW    = 100

LREAL  = Auto 

PREC   = Normal  

ISIF   = 3

POTIM  = 1

HILLS_H = 1e-3   !! =1e-3 in default

HILLS_W = 1e-3   !! =1e-3 in default

HILLS_BIN = 100   !! = NSW in dfault

ANDERSEN_PROB= 0.2  !!<0[real]<1

---

It is very appreciated. Please help me to get right INCAR, especial for the IBRION and MDALGO setting.