ABINIT Discussion Forums

Dear Abinit users,

I'm trying to find the DOS for WO3 crystal doped with nitrogen, I'm trying also to consider the spin effect as a result of nitrogen doping. but I 'm finding an error during the running, which is indicated in the log file attached. I think the problem may be in one of the spin parameters natsph & iatsph because I don't understand well how they work. Please, could any one catch where is the error from.

Thank you in advance for your help,

my input file :

###############################################################
ndtset 4

#Data for each data set: how to get densities of state
ngkpt1 6 6 4
prtdos1 1

ngkpt2 5 5 4
iscf2 -3
getden2 1
prtdos2 3
natsph2 1
iatsph2 23
ratsph2 1.5

ngkpt3 5 5 4
getden3 1
iscf3 -3
prtdos3 3
natsph3 1
iatsph3 24
ratsph3 1.4

ngkpt4 5 5 4
getden4 1
iscf4 -3
prtdos4 3
natsph4 1
iatsph4 25
ratsph4 2.5



#Common data
##########################

#Definition of the atom types
#****************************
ntypat 3
znucl 8 7 74

#Definition of the atoms
#***********************
natom 32
typat 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 3 3 3 3 3
xred
0.000800 0.036600 0.211600
0.997300 0.463200 0.216400
0.282100 0.260200 0.287000
0.210700 0.260200 0.731000
0.285900 0.039000 0.006500
0.284900 0.485000 0.992200
0.499200 0.536600 0.288400
-0.497300 0.963200 0.283600
0.217900 0.760200 0.213000
0.289300 0.760200 -0.231000
0.214100 0.539000 0.493500
0.215100 0.985000 -0.492200
-0.000800 -0.036600 -0.211600
-0.997300 -0.463200 -0.216400
-0.282100 -0.260200 -0.287000
-0.210700 -0.260200 -0.731000
-0.285900 -0.039000 -0.006500
-0.284900 -0.485000 -0.992200
0.500800 0.463400 0.711600
1.497300 0.036800 0.716400
0.782100 0.239800 0.787000
0.710700 0.239800 1.231000
0.785900 0.461000 0.506500
0.784900 0.015000 1.492200
0.251300 0.027700 0.286500
0.248100 0.034200 0.781500
0.248700 0.527700 0.213500
0.251900 0.534200 -0.281500
-0.251300 -0.027700 -0.286500
-0.248100 -0.034200 -0.781500
0.751300 0.472300 0.786500
0.748100 0.465800 1.281500

#Definition of the unit cell
#***************************
acell 13.79658 14.24643 14.53127
rprim 0.99983 0.0 -0.01556
0.0 1.0 0.0
0.0 0.0 1.0

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 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 0.0
0.0 0.0 0.0
0.0 0.0 0.0
0.0 0.0 -1.0
0.0 0.0 1.0
0.0 0.0 -1.0
0.0 0.0 1.0
0.0 0.0 -1.0
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

ecut 12
pawecutdg 20
ecutsm 0.5
dilatmx 1.2
nband 102
nsppol 2

nshiftk 1
occopt 3

nstep 30
tolwfr 1.0d-7
tsmear 0.01

prtden 1
prtkpt 1
#########################################