I need this to calculate the energy of adsorption of Y on a surface. I'm using the supplied PBE POTCAR file for Y:
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PAW_PBE Y_sv 06Sep2000
11.0000000000000000
parameters from PSCTR are:
VRHFIN =Y: 4s4p5s4d
LEXCH = PE
EATOM=1046.2256 eV, 76.8954 Ry
TITEL = PAW_PBE Y_sv 06Sep2000I get large energies for any INCAR parameter sets I've tried. My POSCAR files is one Y atom in a box of 10 x 10 x 10 Angstrom.
Here are the things I've tried in INCAR and the energies I get:
non-spin polarized = 63.5eV
spin polarized = 73.4eV
spin polarized, GGA+U with J=0, U=3, I get energy = 91eV
I should be getting a value of |energy| <~ 4eV, what is going on? Is there an issue with the POTCAR file? Here is an example INCAR file I use:
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SYSTEM = Y in vacuum, for energy
#Electronic?Static?Optimization---------------
PREC = High
NELM = 120
NELMIN = 6
EDIFF = 1E-6
IALGO = 48
#Ionic?Relaxtion------------------------------
NSW = 0 #?0?ionic?relaxation?steps
IBRION = -1
ISMEAR = -5
#SPIN?&?GGA+U?parameters--------------------
ISPIN = 2
LDAU = .TRUE.
LDAUTYPE = 2
LDAUL = 2
LDAUU = 3
LDAUJ = 0
#Output?files?---------------
LWAVE = .FALSE.
LCHARG = .FALSE.
#Parallelisation?for?LINUX?cluster
NPAR = 1 #number?of?nodes.
<span class='smallblacktext'>[ Edited ]</span>
