hello,everyone
I try to calculate cohesive energy of some TM-Al alloys ,so I have to calculate the groundstate energy of some TM atoms.
This is the INCAR file:
SYSTEM = Mn: atom
Electronic minimization
ISYM = 0
ISPIN = 2
VOSKOWN = 1
ISMEAR=0
SIGMA=0.00001
AMIX = 0.2
BMIX = 0.0001
NELM=20
ICHARG=1
LWAVE=.FALSE.
NPAR=1
NSIM=1
And,I execute vasp twice ,but the value of "energy without entropy" is 0.2ev bigger than the value in table 4 of manual(correction to the energy of the atom for the US-PP).
Would you help me to find out what's wrong with this calculation? Thank you very much!
<span class='smallblacktext'>[ Edited ]</span>
cohesive energy
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windintone
cohesive energy
Last edited by windintone on Fri Dec 08, 2006 7:30 am, edited 1 time in total.
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cohesive energy
1) the values of the table are given for a specific PP
2) please check if the occupancies of the levels which you obtain from your calculation really correspond to the occupancies of the free atoms in the gas phase (s,d electronic ground state configuration; magnetic moments). If not, set the occupancies explicitely in INCAR (FERWE, FERDO, LDIAG=False, ISMEAR=-2)
3) if the data you obtrain are correct (point 2) ), please use them.
4) it may be helpful to read the first pages of the first vasp-workshop tutorial handout (handsonI.pdf from http://cms.mpi.univie.ac.at/vasp-workshop )
2) please check if the occupancies of the levels which you obtain from your calculation really correspond to the occupancies of the free atoms in the gas phase (s,d electronic ground state configuration; magnetic moments). If not, set the occupancies explicitely in INCAR (FERWE, FERDO, LDIAG=False, ISMEAR=-2)
3) if the data you obtrain are correct (point 2) ), please use them.
4) it may be helpful to read the first pages of the first vasp-workshop tutorial handout (handsonI.pdf from http://cms.mpi.univie.ac.at/vasp-workshop )
Last edited by admin on Mon Dec 11, 2006 2:05 pm, edited 1 time in total.