[Pw_forum] Namelist error

[Julen Larrucea]

Dear Yusuf,
 apparently, you missed this newline

    B 12.275 2.0 11.295
    B 5.8 2.0 12.55
    N                  <========
 7.25 2.0 12.55
    B 10.15 2.0 12.55
    N 11.6 2.0 12.55

change it to:

    N 7.25 2.0 12.55


  Best regards



On Mon, Oct 14, 2013 at 12:02 PM, Yusuf Zuntu <yzunt at yahoo.com> wrote:

> Dear All,
> Please help me reconcile this persistent error. I am trying to run relax calculation of
> Armchir BN nanoribbons. This error informations keeps showing.
>
>  Parallel version (MPI), running on     1 processors
>
>      Current dimensions of program PWSCF are:
>      Max number of different atomic species (ntypx) = 10
>      Max number of k-points (npk) =  40000
>      Max angular momentum in pseudopotentials (lmaxx) =  3
>      Waiting for input...
>      Reading input from standard input
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      Error in routine  read_namelists (5010):
>       reading namelist system
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>      stopping
>  ...
>
> Below are my input parameters
>
>
> &CONTROL
>                  calculation = 'relax' ,
>                   title      = 'abnnh44'
>                 restart_mode = 'from_scratch' ,
>                       prefix = 'abnnh44rlx'
>                       outdir = '/home/...' ,
>                   pseudo_dir = '/home/..... ,
>                      tstress = .true. ,
>                      tprnfor = .true. ,
>  /
>  &SYSTEM
>                         ibrav = 8,
>                       celldm(1) = 36.6767,
>                    celldm(2) = 0.64424,
>                     celldm(3) = 1.27131,
>                        nat = 44,
>                         ntyp = 3,
>                      ecutwfc = 30 ,
>                      ecutrho = 160 ,
>                   tot_charge = 0.0,
>                    ccupations = 'smearing' ,
>                      degauss = 0.02 ,
>                     smearing = 'marzari-vanderbilt'
>  ,
>  /
>  &ELECTRONS
>                     conv_thr = 1.D-6 ,
>                  mixing_beta = 0.3D0 ,
> /
>  &IONS
>                 ion_dynamics = 'bfgs' ,
>            pot_extrapolation = 'second_order' ,
>            wfc_extrapolation = 'second_order' ,
>  /
> ATOMIC_SPECIES
>     B 10.811 B.pbe-n-van_ak.UPF
>     N 14.0067 N.pbe-van_ak.UPF
>     H 1.00794 H.pbe-van_ak.UPF
> ATOMIC_POSITIONS (angstrom)
>     H 5.075 2.0 6.7473
>     H 7.975 2.0 6.7473
>     H 9.425 2.0 6.7473
>     H 12.275 2.0 6.7473
>     B 5.8 2.0 7.53
>     N 7.25 2.0 7.53
>     B 10.15 2.0 7.53
>     N 11.6 2.0 7.53
>     N 5.075 2.0 8.785
>     B 7.975 2.0 8.785
>     N 9.425 2.0 8.785
>     B 12.275 2.0 8.785
>     B 5.8 2.0 10.04
>     N 7.25 2.0 10.04
>     B 10.15 2.0 10.04
>     N 11.6 2.0 10.04
>     N 5.075 2.0 11.295
>     B 7.975 2.0 11.295
>     N 9.425 2.0 11.295
>     B 12.275 2.0 11.295
>     B 5.8 2.0 12.55
>     N
>  7.25 2.0 12.55
>     B 10.15 2.0 12.55
>     N 11.6 2.0 12.55
>     N 5.075 2.0 13.805
>     B 7.975 2.0 13.805
>     N 9.425 2.0 13.805
>     B 12.275 2.0 13.805
>     B 5.8 2.0 15.06
>     N 7.25 2.0 15.06
>     B 10.15 2.0 15.06
>     N 11.6 2.0 15.06
>     N 5.075 2.0 16.315
>     B 7.975 2.0 16.315
>     N 9.425 2.0 16.315
>     B 12.275 2.0 16.315
>     B 5.8 2.0 17.57
>     N 7.25 2.0 17.57
>     B 10.15 2.0 17.57
>     N 11.6 2.0 17.57
>     H 5.075 2.0 18.3973
>     H 7.975 2.0 18.3973
>     H 9.425 2.0 18.3973
>     H 12.275 2.0 18.3973
> K_POINTS automatic
>   4 1 1  0 0 0
>
>
>
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> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 

-- 
Dr. Julen Larrucea
Postdoctoral researcher,BCCMS, HMI Group, University of Bremen
Phone: +49 421 218 64582
Fax: +49 421 218 64599
 http://www.larrucea.eu
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