The ABINIT Users Mailing List ( CLOSED )

[Masayoshi Mikami <mmikami@yk.rim.or.jp>]

Dear Sergey,

Thanks to the attachment of the full input file, I got it ! ;-) 
Please divide your long, the one-line "typat" section 
into several lines (one line within 99 characters), 
like this (as an example):

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

The reason is described in Src_2parser/inread.f :
!! WARNING
!! It is assumed that no input field exceeds 99 characters,
!! otherwise the i2 format used below would fail.
(Thanks to the attached log file, we can trace more easily)

So, this may be considered as a "specification" in ABINIT...

Thank you ("Spasibo") again for following the Netiquett !
Masayoshi

On Sun, 31 Oct 2004 14:59:27 +0300 (MSK)
"Sergey Lisenkov" <proffess@yandex.ru> wrote:

> 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