ABINIT Discussion Forums

hi
i want to generate a PAW pp for C carbon, in which there are three projectors per states.
here is my input
C 6
LDA-PW loggrid 2001
2 2 0 0 0 0
2 1 2
0 0 0
c
v
v
1
1.3422
y
0.5
y
0.5
n
y
1
y
1
n
VANDERBILT
2 0
1.3422
1.3422
1.3422
1.3422
1.3422
1.3422
0

BUT the unphysical result comes, i think maybe my input file is wrong .would anyone help me ? thanks a lot !


vlocal contribution -0.923542020792384
evale from matrix elements NaN
evale from AE calculation -17.0691384251956
difference in evale results NaN
tildekin 5.62342568189078
tildepot -15.5474708014143
oneenergy NaN
onehat NaN
onehartree NaN
texc -9.45426735519368
vlocal contribution -0.923542020792384
tcore charge 7.059936383272638E-003
from poisson: ecoul = 5.469702295635422E-005
ctctse,cthatse = 5.469702295635422E-005 1.684514953670100E-002
evale from matrix elements NaN
calculating Fourier transforms of tp*tphi products For bound states only
Recalculating configuration:
2 0 2.0000000E+00 -1.0016119E+00
2 1 2.0000000E+00 -3.9828763E-01
Total charge, Valence charge = 6.00000000000000
4.00000000000000
Machaccur = 2.220446049250313E-016
Machaccur = 2.220446049250313E-016
Density convergence parameter set to at least 1.000000000000000E-005
Delta core den = 1.99294006361673
tcore total = 7.059936383272638E-003
from poisson: ecoul = 5.469702295635422E-005
results for loop = 1
n l occupancy energy
2 0 2.0000000E+00 -1.0016119E+00
2 1 2.0000000E+00 -3.9828763E-01
loop = 1 Q00 = NaN
x, density scaling 4.00539515430990 NaN
tq = NaN
from poisson: ecoul = NaN
dEdQ old NaN
dEdQ new NaN
dEdQ = NaN
tcore+tden total NaN
from poisson: ecoul = NaN
etxc,eexc = NaN NaN
from poisson: ecoul = NaN
etxc,eexc = NaN NaN
etxc,eexc = NaN NaN
loop, Etotal, delta 1 NaN 0.0000000E+00
no convergence in boundsep 0 NaN
NaN
best guess of eig, dele = NaN 10000000000.0000

You've specified that the two extra projectors for the s and p channels have the same energy (0.5 Ha for s and 1 Ha for p). Each projector should have a different and sensibly-chosen energy. Go and do the PAW tutorials for Abinit and pay close attention to the one which deals with constructing a PAW dataset. Constructing datasets is non-trivial and takes a great deal of testing.

Kane