unrealistic vdw parameters

[jasius]

Hi, I am getting strange parameters printed in Grimme's potential section, some of them are huge numbers some of them are stars, not sure whether it;s wrong but was curious and wanted to report it. This is Ni(111) with organic molecule adsorbed, nothing special, INCAR is also below

Could anybody please assess?

thanks

Jonas

Grimme's potential added to compensate for missing vdW interactions
-------------------------------------------------------------------

Parameters for Grimme's potential:
C6(Jnm^6/mol) R0(A)
-----------------------------
Ni 10.800 1.562
O 0.700 1.342
C 1.750 1.452
H 0.140 1.001

VDW_RADIUS = 30.000 A
VDW_S6 = 0.750 A
VDW_D = 20.000 A

Number of pair interactions contributing to vdW energy: 202735
Estimated vdW energy (eV): -23.71321
FORVDW: cpu time 0.04: real time 0.05

FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1336.97664 1336.97664 1336.97664
Ewald 278381.40754277964.49231************ 91.63227 -809.72422 397.20926
Hartree296606.86985296356.09648************ 45.69375 -496.46193 249.32174
E(xc) -3659.09035 -3660.02244 -3668.08506 0.33833 -1.55898 0.69327
Local ************************589910.09566 -140.77064 1280.23483 -633.40169
n-local -535.20696 -533.21012 -570.52683 -1.74521 0.19590 0.40662
augment 11237.52633 11236.37014 11326.79019 1.12538 0.08775 -0.47541
Kinetic 5539.26552 5545.39482 5623.10124 3.38455 27.99769 -14.29329
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.86663 -18.32237 1.83040 -0.33421 0.72322 -0.52832
in kB -17.45528 -16.95174 1.69348 -0.30921 0.66912 -0.48880
external pressure = -10.90 kB Pullay stress = 0.00 kB







----------------------------------------
SYSTEM = Ni(111)+phenol, PBE, ISPIN=2, 3x3x1 KPOINTS, PAW, ISYM=0, VDW correction, dipole correction
# -------------------------------------------------------------------------------
# convergence of Ni(111) slab with Ph, 4 layers, top relaxed, 3x3x1, 15 vacuum
# -------------------------------------------------------------------------------
ISTART = 0
INIWAV = 1
ICHARG = 2
NWRITE = 2
# -------------------------------------------------------------------------------
LPETIM = F ! timer
LWAVE = F ! write WAVECAR
LCHARG = T ! write CHGCAR
LVTOT = F ! write LOCPOT
LELF = F ! write ELFCAR
LAECHG = F ! the core charge is written to AECCAR0 and the valance charge to AECCAR2
LADDGRID= F
LORBIT = 10
# -------------------------------------------------------------------------------
GGA = PE
PREC = NORMAL
ENCUT = 400.0
ISPIN = 2
MAGMOM = 64*1 1*0 6*0 6*0
NELM = 55
NELMIN = 4
NELMDL = -5
EDIFF = 0.00001
EDIFFG = -0.02
ISIF = 2
ISYM = 0 ! The symmetry is turned "off"
LCORR = T
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
ALGO = FAST

#-----------------------------------------------------------------------------------------
#dispersion correction
LVDW= .TRUE.

#-----------------------------------------------------------------------------------------
#dynamic
IOPT = 0
#IBRION = 3
#POTIM = 0.1
NSW = 350

POTIM = 0.2
IBRION = 1

#---------------------------------------------------------------------------------------
#Dipole correction
LDIPOL=T
IDIPOL=3

#-------------------
#parallel stuff
LPLANE = .TRUE.
NCORE = 24
LSCALU = .FALSE.
NSIM = 4

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