Upon application of the PW91 XC-functional I have noticed NaN being printed out during SCF calculation of a phosphorus atom in a box. I have pasted my INCAR file below.
SYSTEM = P atom in a box
PREC = Accurate
ENCUT = 275
ISMEAR = 0 ! Gaussian smearing
SIGMA = 0.1
GGA = 91
VOSKOWN = 1
#ISPIN = 2 ! spin polarized calculation
#NUPDOWN = 3
ALGO = Normal
ISIF = 2
IBRION = 1
POTIM = 0.1
NSW = 50
#IALGO = 3
EDIFF = 0.0001
EDIFFG = -0.01
Also I would like to provide a portion of the OUTCAR with this NaN.
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.13925009
Ewald energy TEWEN = -56.25115085
-1/2 Hartree DENC = -86.97857932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1.54055214
PAW double counting = 139.98142999 NaN
entropy T*S EENTRO = -0.16925255
eigenvalues EBANDS = -43.04881960
atomic energy EATOM = NaN
---------------------------------------------------
free energy TOTEN = NaN eV
energy without entropy = NaN energy(sigma->0) = NaN
Could someone explain why this is occurring? I have noticed this only with the PW91 functional. I am using PBE_GGA pseudopotentials.
Bizarre behavior while using PW91 vasp.5.3
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Paul_Brown
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Bizarre behavior while using PW91 vasp.5.3
Last edited by Paul_Brown on Tue Jan 14, 2014 7:20 pm, edited 1 time in total.
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admin
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Bizarre behavior while using PW91 vasp.5.3
this error only shows up if GGA=91 is set and one of the new PPs (released in Dec 2012) is used. It will be fixed in the upcoming release of vasp.5.3.
Last edited by admin on Thu Jan 16, 2014 4:03 pm, edited 1 time in total.