ABINIT Discussion Forums

Hi - I have been working with PAW potentials for the study of metal-oxides.

I compiled open-mpi 1.4.3 and abinit. 6.8.1 using gcc/gfortran 4.5.2.

I am using prtdos 3 to plot partial dos plot, and it works sometimes or not. When failed screen out shows:
--------------------------------------------------------------------------------------------------------------
dens_in_sph : this state is not normalized in real space : norm= 0.40300
dens_in_sph : this state is not normalized : norm= 0.48927
dens_in_sph : this state is not normalized in real space : norm= 0.48927
dens_in_sph : this state is not normalized : norm= 0.49378
dens_in_sph : this state is not normalized in real space : norm= 0.49378
dens_in_sph : this state is not normalized : norm= 0.43789
dens_in_sph : this state is not normalized in real space : norm= 0.43789
dens_in_sph : this state is not normalized : norm= 0.44966
dens_in_sph : this state is not normalized in real space : norm= 0.44966
--------------------------------------------------------------------------------------------------------------

and not responding. I have to kill the program manually. Seems that SCF loops are done well but it crashes when
it writes dos plot. Any idea to handle this problem? My input file is shown below. I am using V/O PAW pseduopotentials.
Any comment will be welcomed.

Best regards,

ByoungSeon


--------- input file -----------------------

kptopt 1
kptrlatt 8 0 0
0 8 0
0 0 8
toldfe 1.0d-6
prtdos 3
pawprtdos 1
irdden 1
irdwfk 1
#nband 55
##### Exact Exchange
useexexch 1
lexexch 2 -1
exchmix 0.25

#############################
tsmear 0.01
occopt 4

#############################
ecut 30.0
pawecutdg 50.0
nstep 100
#############################
ntypat 2
znucl 23 8
natom 12
typat 1 1 1 1 2 2 2 2 2 2 2 2
rprim 0.0000000000E+00 -7.9395076643E-03 -9.9996848161E-01
-1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 8.4973041872E-01 5.2721742716E-01
acell 1.0665787703E+01 8.7140998887E+00 1.0330893386E+01
xred 2.3096895903E-01 9.7613358161E-01 3.2584321017E-02
.... and more particle data.

This seems not to be an error. Some of my calculations of DOS with the same behaviour had been completed successfully.