MDALGO in INCAR for AIMD
Posted: Sat Jun 10, 2023 7:38 pm
Hello!
I was just wondering if it's normal that I don't see MDALGO setting when I grep it in OUTCAR?
For example, if i type 'grep MDALGO OUTCAR' it doesn't show me anything.
This is the INCAR file I'm using for my simulation :
#elecronic degrees of freedom
ENCUT = 400
PRECT = Normal
ALGO = Fast
LREAL = A
ISMEAR = 0
SIGMA = 0.1
EDIFF = 1E-05
EDIFFG = -0.05
IVDW = 12
#technical flags, update when changing number of cores
NELM = 600
#NELMIN = 6
LCHARG = .FALSE.
LWAVE = .FALSE.
#NWRITE = 0
#MD
MDALGO = 1
ISYM = 0
POTIM = 0.25 # 3 femtoseconds
ANDERSEN_PROB = 0.1
IBRION = 0
ISIF = 2
NSW = 3000
TEBEG = 1000 # start temperature
TEEND = 1000 # Final temperature
SMASS = 1 #Canonical (Nose-Ahoover) thermostat
Thank you very much!!
I was just wondering if it's normal that I don't see MDALGO setting when I grep it in OUTCAR?
For example, if i type 'grep MDALGO OUTCAR' it doesn't show me anything.
This is the INCAR file I'm using for my simulation :
#elecronic degrees of freedom
ENCUT = 400
PRECT = Normal
ALGO = Fast
LREAL = A
ISMEAR = 0
SIGMA = 0.1
EDIFF = 1E-05
EDIFFG = -0.05
IVDW = 12
#technical flags, update when changing number of cores
NELM = 600
#NELMIN = 6
LCHARG = .FALSE.
LWAVE = .FALSE.
#NWRITE = 0
#MD
MDALGO = 1
ISYM = 0
POTIM = 0.25 # 3 femtoseconds
ANDERSEN_PROB = 0.1
IBRION = 0
ISIF = 2
NSW = 3000
TEBEG = 1000 # start temperature
TEEND = 1000 # Final temperature
SMASS = 1 #Canonical (Nose-Ahoover) thermostat
Thank you very much!!