The ABINIT Users Mailing List ( CLOSED )

["Sergey Lisenkov" <proffess@yandex.ru>]

Dear ABINIT users and authors,

I got an error when I tried to run my calculations:
.....
- input  file    -> t2-relax.in
- output file    -> t2-relax.out
- root for input  files -> pr_in
- root for output files -> pr_out

 instrng :   142 lines of input have been read

 iofn2 : Please give name of formatted atomic psp file
 iofn2 : for atom type   1 , psp file is B.pbe-gga.tm.psp
  read the values zionpsp=  3.0 , pspcod=   6 , lmax=   1

 iofn2 : Please give name of formatted atomic psp file
 iofn2 : for atom type   2 , psp file is N.pbe-gga.tm.psp
  read the values zionpsp=  5.0 , pspcod=   6 , lmax=   1

 iofn2 : deduce mpsang  =   2, n1xccc  =   0.

 invars1m : enter jdtset=     0

 inread : ERROR -
  Attempted to read ndig=     6 integer digits,
   from string(1:ndig)= XANGST, to initialize an integer variable

 inarray : ERROR -
  It occurred reading data for keyword " TYPAT                                
                                                                              
                ",
    looking for       72 array elements.
  There is a problem with the input file : maybe
  a disagreement between the declared dimension of the array,
  and the number of data actually provided.
  Action : correct your input file !

 leave_new : decision taken to exit ...
STOP 1


My input file is here:

===================================================================
# Definition of the unit cell: 2D orth.
acell 15.353 13.557 10.000  angstrom   # in angstroms, first one is cell 
parameter

rprim  1.0  0.0  0.0                  # primitive vectors (to be scaled by 
acell)
       0.0  1.0  0.0
       0.0  0.0  1.0

# Definition of the atom types
ntypat  2         # There are two types of atoms: boron and nitrogen
zatnum 5 7        # The keyword "zatnum" refers to the atomic number of the
                  # possible type(s) of atom. The pseudopotential(s)
                  # mentioned in the "files" file must correspond
                  # to the type(s) of atom. Here, the only 2 type.

# Definition of the atoms
natom 72             # There are 72 atoms

# Types of atoms in B and N, for checking of errors
#     B N N B B N N B N N B B B N N B B N B B N N N B B N N B N N B B B N B B 
N N N N B B N N B B B B N N B B N N N B B N N B B N N B N N B B B N N B
typat 1 2 2 1 1 2 2 1 2 2 1 1 1 2 2 1 1 2 1 1 2 2 2 1 1 2 2 1 2 2 1 1 1 2 1 1 
2 2 2 2 1 1 2 2 1 1 1 1 2 2 1 1 2 2 2 1 1 2 2 1 1 2 2 1 2 2 1 1 1 2 2 1 #
xangst           # The location of the atoms will follow, in ANGSTROMS
   2.646215   -3.566583   -0.002215056
   2.640536   -2.107582   -0.00153621
   2.638535   2.429419   -0.003534889
   2.647213   0.9684169   -0.002213295
   1.456716   3.252679   -0.002716047
   0.008677392   3.076998   -0.001677306
   1.44804   0.1806811   -0.001039842
   1.451715   -1.29532   -0.000714946
   -1.189822   -3.733738   -0.000178076
   0.004674362   -1.480001   0.000325776
   -1.1905   -2.272738   0.00050033
   -1.189498   2.282262   -0.001502311
   0   0   0
   -1.18882   0.8162615   -0.001179617
   -2.386323   3.077525   -0.001677306
   -3.835284   3.253844   -0.002716047
   -2.378   0.000523405   0
   -2.385326   -1.479475   0.000325776
   -5.026785   -3.564894   -0.002215056
   -3.832285   -1.294157   -0.000714946
   -5.021463   -2.105895   -0.00153621
   -5.017465   2.431104   -0.003534889
   -3.82696   0.1818421   -0.001039842
   -5.025786   0.9701057   -0.002213295
   -6.212289   3.229366   -0.005710544
   -7.657336   3.017684   -0.006663878
   -6.222962   0.1743688   -0.004038081
   -6.212286   -1.299634   -0.003713625
   -8.880827   -3.757047   -0.007172573
   -7.660331   -1.501315   -0.004669162
   -8.855503   -2.284052   -0.006496808
   -8.855509   2.231948   -0.007490865
   -7.676005   -0.02331159   -0.004994497
   -8.876833   0.7589523   -0.00716663
   -7.679   -4.543312   -0.00599956
   -8.859497   -6.801052   -0.008502532
   -8.878821   -8.273048   -0.01017852
   -6.224958   -4.354631   -0.003041162
   -7.666326   -6.020314   -0.006674444
  -3.827959   -4.354158   -0.001041382
   -6.217283   -5.828633   -0.004716707
   -7.676995   -9.062313   -0.01000484
   -5.026461   -6.637895   -0.003538631
   -6.222955   -8.883633   -0.008044244
   -5.023782   -8.095896   -0.005217697
   -2.38   -4.542476   6.45E-20
   -3.835283   -5.829156   -0.001716707
   -7.98E-17   -4.543   2.17E-19
   -2.388325   -6.020475   -0.000674664
   -3.826957   -8.889159   -0.005043143
   -1.191499   -6.810738   -0.00150077
   -2.379999   -9.081477   -0.00500088
   -1.190821   -8.272738   -0.003178956
   1.447041   -4.355319   -0.001041382
   0.00567473   -6.021002   -0.001674664
   1.452717   -5.83132   -0.001716487
   -0.001998755   -9.081001   -0.0050011
   2.643539   -6.639583   -0.003538631
   1.445043   -8.89032   -0.005043143
   2.642218   -8.097583   -0.005217697
   3.832711   3.228155   -0.005710764
   5.278664   3.014837   -0.006663878
   3.844041   -4.356847   -0.004041162
   3.830714   -1.301844   -0.003713625
   3.844038   0.173153   -0.004038301
   5.278669   -1.503163   -0.005669381
   5.295995   -0.02616698   -0.005994497
   3.833716   -5.830845   -0.004716707
   5.296999   -4.546167   -0.00599956
   5.283675   -6.023165   -0.006674444
   3.840044   -8.885848   -0.008044244
   5.294005   -9.065168   -0.01000484
#
# Definition of the k-point grids
kptopt 1          # Option for the automatic generation of k points,
                  # taking into account the symmetry
nshiftk 1
shiftk  0.5 0.5 0.0   # These shifts will be the same for all grids
ngkpt   2 2 1         # parameters that define the MP grid

# Definition of the planewave basis set
ecut 80.0 Ry     # Maximal kinetic energy cut-off, in Ry

ixc  11           # XC potential PBE-GGA
iscf 5          # CG method
# Definition of the SCF procedure
nstep 600          # Maximal number of SCF cycles
toldff  5.0d-6    # Will stop when this tolerance is achieved on forces
diemac 12.0       # Although this is not mandatory, it is worth to
tolmxf  5.0d-5    # precondition the SCF cycle. The model dielectric
                  # function used as the standard preconditioner
                  # is described in the "dielng" input variable section.
                  # Here, we follow the prescription for bulk silicon.

# Optimization of the lattice parameters
optcell 0         # No cell relaxation, only atomic relaxation
ionmov  2         # BFGS mmethod for atomic relaxation
ntime  2000
dilatmx 1.05
ecutsm  0.5

# Print information
prtden 1
prtgeo 1
prtkpr 1
prtwf  1


Any hints?

Thanks again,
  Best wishes,
    Sergey