Dear,
I have done some calculations about a single water molecule using
VDW-DRSLL,however, there are some errors. I was the first time to do this
calculation, and not familiar with the relevant settings.
Input
SystemName h2o
SystemLabel h2o
NumberOfSpecies 2
%block ChemicalSpeciesLabel
1 8 O # Species index, atomic number, species label
2 1 H
%endblock ChemicalSpeciesLabel
SolutionMethod diagon
%include coord.fdf
#XC.functional GGA
#XC.authors PBE
XC.functional VDW
XC.authors DRSLL
Error in Output:
read_vps: Pseudopotential generation method:
read_vps: ATM 3.2.2 Troullier-Martins
Total valence charge: 1.00000
xc_check: Exchange-correlation functional:
xc_check: VDW Dion-Rydberg-Schroeder-Langreth-Lundqvist
xc_check: WARNING: Pseudopotential generated with GGA Perdew, Burke & Ernzerhof
1996 functional
V l=0 = -2*Zval/r beyond r= 1.2656
V l=1 = -2*Zval/r beyond r= 1.2498
V l=2 = -2*Zval/r beyond r= 0.3563
All V_l potentials equal beyond r= 1.2656
This should be close to max(r_c) in ps generation
All pots = -2*Zval/r beyond r= 1.2656
VLOCAL1: 99.0% of the norm of Vloc inside 27.100 Ry
VLOCAL1: 99.9% of the norm of Vloc inside 61.762 Ry
atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 1.48935
atom: Maximum radius for r*vlocal+2*Zval: 1.24984
GHOST: No ghost state for L = 0
GHOST: WARNING: Ghost state for L = 1
GHOST: No ghost state for L = 2
KBgen: WARNING: Ghost states have been detected
KBgen: WARNING: Some parameter should be changed in the
KBgen: WARNING: pseudopotential generation procedure.
Stopping Program from Node: 0
p0_20204: p4_error: : 1
