The ABINIT Users Mailing List ( CLOSED )

[alexandre.lebon@univ-brest.fr]

Dear Abiniters,

I am willing to compute the band structure of CuO tenorite (B26). I entered 
the following input file, and it executes properly the first dataset i.e. 
cell optimization. Here is the input file:

ndtset 2
prtden1 1
prtdos1 2
prteig1 1
getwfk1 -1

# Definition de la cellule
acell 8.851840 6.468387 9.693030
angdeg 90. 99.54 90.
chkprim 0
nsym 0
# Definition des atomes
natom 8
typat 4*1 4*2
xred 0.25 0.25 0.0000000000   # Cu en position 4c
     0.75 0.75 0.0000000000
     0.25 0.75 0.5000000000
     0.75 0.25 0.5000000000
     0.0000000000 0.425497 0.25   # O en position 4e
     0.5000000000 0.925497 0.25
     0.0000000000 -0.425497 0.75
     0.5000000000 0.074503 0.75

# les types d'atomes
ntypat 2
znucl 29 8 # essai avec des psps PAW importés du site ABINIT
# la base d'ondes planes (normalement insuffisante)
ecut 35.0

# convergence sur la double grille
pawecutdg 40.0

# grille de points k
kptopt1 1
kptrlatt1 3 0 0
          0 4 0
          0 0 3
nshiftk1 1
shiftk1 0.5 0.5 0.5
nkpt1 10

# echange correlation
ixc 7

# Procedure SCF
nstep1 60
ntime1 20
optcell1 1
ionmov1 3
diemac1 12 # supposons un semiconducteur
ecutsm1 0.5
dilatmx1 1.05
toldff1 1d-5

# deuxieme jeu
iscf2 -2
getden2 -1
kptopt2 -4
nband2 60
                                                              66,1          
80%

After DATASET 1 is finished Abinit starts DATASET 2 and immediately exits 
with the following message.

lebon@norman:~/abinit/abinitbin_seq-4.6.5/Tutorial/CuO$ 
PGFIO-F-209/OPEN/unit=9/'OLD' specified for file which does not exist.
 File name = CuOco_DS1_DEN 
 In source file ioarr_cpp.f90, at line number 128

Have you encountered such a message, and does it come from the initial input 
file, how to correct it.

Thanks in advance,

A. Lebon