ABINIT Discussion Forums

Dear all:

I'm calculating DOS of metal atoms attached on graphene system. While my calculation encounter with such error:
================================
ioarr: writing density data
ioarr: file name is DOS_1_pdoso_DEN
ioarr: data written to disk file DOS_1_pdoso_DEN
partial_dos_fractions : spaceComm = 91
partial_dos_fractions : rmax = 9.1195166547749629E-316

SPLINE_CUBIC_SET - Fatal error!
The number of knots must be at least 2.
The input value of N = 1
==================================

Could someone tell me how to handle with this problem? Thanks very much! My input file is like this:
========================================================
# cell paramaters
acell 1.3892532675E+01 1.3892511278E+01 1.8897261250E+01
angdeg 90 90 120

# Atomic position and type
natom 20
ntypat 2
znucl 6 47
typat 18*1 2 2

xangst -4.8419099583E-05 2.6685910980E-05 -5.2775983026E-02
-1.2248827800E+00 2.1213246985E+00 -4.9867455909E-02
-2.4509253410E+00 4.2448878970E+00 -3.5628106064E-02
2.4499599360E+00 8.8423458053E-04 -3.5622901651E-02
1.2228791593E+00 2.1209711835E+00 -5.2324844414E-02
1.9484059984E-03 4.2440911586E+00 -2.0435855298E-02
4.9020457793E+00 8.8475794160E-04 -4.9874078722E-02
3.6781410939E+00 2.1216434468E+00 -2.5810372988E-02
2.4510930486E+00 4.2482932754E+00 -5.2326391737E-02
1.2243711935E+00 7.0724956775E-01 -4.9874115446E-02
1.8456759590E-04 2.8268952084E+00 -5.2326379081E-02
-1.2268634793E+00 4.9535450422E+00 -2.5810361107E-02
3.6764570380E+00 7.0725008785E-01 -3.5622894987E-02
2.4493292060E+00 2.8310973310E+00 -2.0435905000E-02
1.2283984566E+00 4.9542173026E+00 -5.2324788811E-02
6.1264653935E+00 7.0810764024E-01 -5.2775976929E-02
4.9022029556E+00 2.8303005928E+00 -3.5628104115E-02
3.6761603943E+00 4.9538637875E+00 -4.9867463894E-02
2.3319699274E+00 2.8987658521E+00 2.7946659897E+00
1.1930892180E-01 4.1764210438E+00 2.7946660655E+00


# Defination of SCF
ixc 1
iscf 7
nstep 800

# Plane wave basis and k-point grid
ecut 50

ecutsm 0.5
dilatmx 1.05
ngkpt 4 4 1

nshiftk 1
shiftk 0.0 0.0 0.5

kptopt 1
nband 60
occopt 3
tsmear 0.001

# SCF convergence tol.
toldfe 1.0d-9

diemac 4.0
diemix 0.5
#iprcel 45

wfoptalg 1
nbdblock 4

nsppol 2
spinat 0 0 0
0 0 0
0 0 0
0 0 0
0 0 0
0 0 0
0 0 0
0 0 0
0 0 0
0 0 0
0 0 0
0 0 0
0 0 0
0 0 0
0 0 0
0 0 0
0 0 0
0 0 0
0 0 1
0 0 -1

prtdos 3
natsph 2
iatsph 19 20
ratsph 2.0

Have you tried to use more k-point on the z direction ?

You need to specify an ratsph value for each atom (or leave the default for all). Here for some reason abinit found "2.0 0" and tries to integrate to radius 0 (rmax) which the routine is not happy to do - it has no points to integrate.

Matthieu