The warning in the MD calculation

[jian... at gmail.com]

Dear Marcella,

Thanks for your reply!

Yes, I need the thermal electron temperature is equal to the atom 
temperature, because I simulate the argon system in the high temperature 
and high density range. The argon atom will gradually be ionized and the 
system become plasma. I hope the system reach thermodynamic equilibrium. 

 

I have done the same thing by VASP code, but the calculation using VASP 
need more time. So I want to use CP2K do this simulation.

 

Here is vasp INCAR

##########################################

  SYSTEM = 64Ar-1.93g-17200k

PREC=Accurate

  ENCUT = 600.0

  IBRION = 0

  ISTART = 0

  IALGO = 48

  NSW = 10000

  NBLOCK = 1; KBLOCK = 50

  ISYM = 0

  SMASS = 1

  POTIM = 1.0

  TEBEG = 17200  #temperature

  TEEND = 17200

  ISMEAR = -1; SIGMA = 1.48218 #unit eV 1.48218 eV=17200 Kelvin

  LREAL = A

  ISIF = 2

  NELMIN = 6

  NBANDS = 500

##########################################

ISMEAR determines how the partial occupancies are set for each orbital. For 
the finite temperature LDA SIGMA determines the width of the smearing in eV.

ISMEAR=-1 is Fermi smearing. 

 

I think the keyword of CP2K (SMEAR and ELECTRONIC_TEMPERTURE) have the same 
meanings.

 

Is that right about my understanding?

 

Best wishes,

jianzhifu
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