ABINIT Discussion Forums

Dear users and developers,
I am calculating the fullerene electronic structure and I am having problems!!! to set-up the right input parameters.
My input looks like:
occopt 3
#Definition of the unit cell
chkprim 0
acell 43.650 43.650 43.650 Bohr
rprim
1 0 0
0 1 0
0 0 1
#Definition of the atom types
ntypat 1
znucl 6
#Definition of the atoms
natom 60
typat 60*1
scalecart 3*.03144654088050314465
xred
-2.0000000000E+00 -4.2360000000E+00 -1.6180000000E+00
-1.0000000000E+00 -3.6180000000E+00 -3.2360000000E+00
1.0000000000E+00 -3.6180000000E+00 -3.2360000000E+00
2.0000000000E+00 -4.2360000000E+00 -1.6180000000E+00
1.0000000000E+00 -4.8540000000E+00 0.0000000000E+00
-1.0000000000E+00 -4.8540000000E+00 0.0000000000E+00
-1.6180000000E+00 -2.0000000000E+00 -4.2360000000E+00
-3.2360000000E+00 -1.0000000000E+00 -3.6180000000E+00
-4.2360000000E+00 -1.6180000000E+00 -2.0000000000E+00
-3.6180000000E+00 -3.2360000000E+00 -1.0000000000E+00
-2.0000000000E+00 -4.2360000000E+00 1.6180000000E+00
-1.0000000000E+00 -3.6180000000E+00 3.2360000000E+00
1.0000000000E+00 -3.6180000000E+00 3.2360000000E+00
2.0000000000E+00 -4.2360000000E+00 1.6180000000E+00
-1.6180000000E+00 -2.0000000000E+00 4.2360000000E+00
-3.2360000000E+00 -1.0000000000E+00 3.6180000000E+00
-4.2360000000E+00 -1.6180000000E+00 2.0000000000E+00
-3.6180000000E+00 -3.2360000000E+00 1.0000000000E+00
-4.8540000000E+00 0.0000000000E+00 -1.0000000000E+00
-4.8540000000E+00 0.0000000000E+00 1.0000000000E+00
-2.0000000000E+00 4.2360000000E+00 -1.6180000000E+00
-1.0000000000E+00 3.6180000000E+00 -3.2360000000E+00
1.0000000000E+00 3.6180000000E+00 -3.2360000000E+00
2.0000000000E+00 4.2360000000E+00 -1.6180000000E+00
1.0000000000E+00 4.8540000000E+00 0.0000000000E+00
-1.0000000000E+00 4.8540000000E+00 0.0000000000E+00
-1.6180000000E+00 2.0000000000E+00 -4.2360000000E+00
-3.2360000000E+00 1.0000000000E+00 -3.6180000000E+00
-4.2360000000E+00 1.6180000000E+00 -2.0000000000E+00
-3.6180000000E+00 3.2360000000E+00 -1.0000000000E+00
-2.0000000000E+00 4.2360000000E+00 1.6180000000E+00
-1.0000000000E+00 3.6180000000E+00 3.2360000000E+00
1.0000000000E+00 3.6180000000E+00 3.2360000000E+00
2.0000000000E+00 4.2360000000E+00 1.6180000000E+00
-1.6180000000E+00 2.0000000000E+00 4.2360000000E+00
-3.2360000000E+00 1.0000000000E+00 3.6180000000E+00
-4.2360000000E+00 1.6180000000E+00 2.0000000000E+00
-3.6180000000E+00 3.2360000000E+00 1.0000000000E+00
0.0000000000E+00 -1.0000000000E+00 -4.8540000000E+00
0.0000000000E+00 1.0000000000E+00 -4.8540000000E+00
1.6180000000E+00 2.0000000000E+00 -4.2360000000E+00
3.2360000000E+00 1.0000000000E+00 -3.6180000000E+00
3.2360000000E+00 -1.0000000000E+00 -3.6180000000E+00
1.6180000000E+00 -2.0000000000E+00 -4.2360000000E+00
3.6180000000E+00 -3.2360000000E+00 -1.0000000000E+00
4.2360000000E+00 -1.6180000000E+00 -2.0000000000E+00
0.0000000000E+00 -1.0000000000E+00 4.8540000000E+00
0.0000000000E+00 1.0000000000E+00 4.8540000000E+00
1.6180000000E+00 2.0000000000E+00 4.2360000000E+00
3.2360000000E+00 1.0000000000E+00 3.6180000000E+00
3.2360000000E+00 -1.0000000000E+00 3.6180000000E+00
1.6180000000E+00 -2.0000000000E+00 4.2360000000E+00
3.6180000000E+00 -3.2360000000E+00 1.0000000000E+00
4.2360000000E+00 -1.6180000000E+00 2.0000000000E+00
3.6180000000E+00 3.2360000000E+00 -1.0000000000E+00
4.2360000000E+00 1.6180000000E+00 -2.0000000000E+00
3.6180000000E+00 3.2360000000E+00 1.0000000000E+00
4.2360000000E+00 1.6180000000E+00 2.0000000000E+00
4.8540000000E+00 0.0000000000E+00 -1.0000000000E+00
4.8540000000E+00 0.0000000000E+00 1.0000000000E+00
#Definition of the planewave basis set
ecut 25.0 # Maximal plane-wave kinetic energy cut-off, in Hartree
prtdos 1
prtden 1

#Definition of the k-point grid
kptopt 0 # Enter the k points manually
nkpt 1 # Only one k point is needed for isolated system,
#taken by default to be 0.0 0.0 0.0

#Definition of the SCF procedure
nstep 250 # Maximal number of SCF cycles
toldfe 1.0d-10
diemac 4.5

the calculation does not converge:
ETOT245 -13971.227814872 -6.517E+03 4.391E+03 6.981E+00
ETOT246 -12771.108759676 1.200E+03 1.567E+03 7.734E+00
ETOT247 -10905.284779691 1.866E+03 1.570E+03 3.021E+00
ETOT248 -14063.344416718 -3.158E+03 3.165E+03 2.545E+00
ETOT249 -8012.0116370281 6.051E+03 1.703E+03 1.784E+00
ETOT250 -14499.295552634 -6.487E+03 3.666E+03 3.345E+00
Though the structure looks Ok according to the AbinitStructureViewer2.py visualizer (the lattice parameter is 1.45 Bohr).
When I replaced xred by xcart the lattice parameter is 1.058 whatever is acell or scalecart???
Your help is really appreciated.
many thanks.

How can the lattice parameter be only 1.45 Bohr? The C-C bond length within the molecule is already 1.4 Angstrom, which is 2.64 Bohr. I think your input structure must be way off---

Thanks a lot for your reply. I increased the C-C band and is set actually to 1.45 Bohr (scalecart 3*.0594260).
I am trying now to use the PAW instead of just using usual Pseudopotential. At the very beginning I just used the file paw-pseudopotential file from the ~/abinit/tests/Psps_for_tests directory.
abinit complains about the COMPENSATION DENSITIES ARE OVERLAPPING !!!! because the cut_off radius used by atompaw to generate the pseudopotential is too big r_cut(PAW)=1.500.
Then I generated the atomic data by myself from the beginning (using atompaw and then atompaw2abinit) by setting r_cut to 0.9. This error disappears but the run does not converge!!
I tried different values of e_cut and pawecutdg....( around 30 and 70 respectively) but it does not help either.
A last question, Is it possible to include the U (LDA+U) for the p orbitals within the latest versions of abinit (I read in the website that the U can be applied only for d and f orbitals for old versions)?.
Thank you so much.