[QE-users] Fwd: Error while parsing atomic position card

[Giovanni Cantele]

I don’t know if this is the problem,
but if I copy and paste your ATOMIC_POSITIONS card, a hidden character shows up in the last
line (Co y coordinate). This i what I see in my text file:
2.127711552<202c>0
Try to delete it and rewrite without cut&paste
Giovanni

> On 4 Sep 2019, at 12:36, hamed asadi <hasadi at mail.kntu.ac.ir> wrote:
> 
> 
> Dear qe users;
> 
> I'm trying to relax cobalt doped graphene (the input file is attached bellow) but after starting calculations the fallowing error appeared.
> could someone help me with this issue?
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      task #         0
>      from card_atomic_positions : error #         1
>      Error while parsing atomic position card.                                                                                                                                                                                                                      
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> 
>  
>  &CONTROL
> calculation = 'relax' ,
> restart_mode = 'from_scratch' ,
> etot_conv_thr = 1.0E-8  , 
> forc_conv_thr = 1.0D-8 ,
> outdir='/root/Desktop/PROJECT/g22Co/out',
> pseudo_dir = '/root/Desktop/PROJECT/g22Co/pp',   
> wf_collect=.true.      
> tprnfor   = .true.
> tstress = .true.
> verbosity= 'low'
> /
> &SYSTEM
> ibrav = 4,
> celldm(1) = 9.285,
> celldm(3) = 3.053,
> nbnd = 100,
> nat = 9 ,
> ntyp = 2 ,
> ecutwfc = 40 ,
> ecutrho = 400,                       
> occupations = 'smearing' ,
> degauss= 0.01 ,
> smearing= 'gaussian',
> /
> &ELECTRONS
> mixing_beta = 0.7
> conv_thr = 1.D-8 ,
> /
> &IONS
>                  ion_dynamics= 'bfgs'
>                    
> /
>  &CELL
>    cell_dynamics = 'bfgs' ,
>    cell_factor = 2
>  /
> ATOMIC_SPECIES
> C    12.0107    C.pbe-n-rrkjus_psl.0.1.UPF
> Co    58.9332    Co.pbe-spn-rrkjus_psl.0.3.1.UPF
> ATOMIC_POSITIONS (angstrom)
> C    1.2284272880    0.7093165930    7.5000000000
> C    0.0000725580    1.4185075120    7.5000000000
> C    0.0000574330    2.8369155920    7.5000000000
> C   -1.2282972970    3.5461065110    7.5000000000
> C    3.6851669970    0.7093165930    7.5000000000
> C    2.4568122670    1.4185075120    7.5000000000
> C    2.4567971420    2.8369155920    7.5000000000
> C    1.2284424120    3.5461065110    7.5000000000
> Co   1.2284348500    2.127711552‬0    10.5000000000
> K_POINTS {automatic}
> 8 8 1   0 0 0    
> 
> Best regards,
> Hamed Asadi,
> KN Toosi university of technology
> +989126193984
> 
> 
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-- 

Giovanni Cantele, PhD

CNR-SPIN
c/o Dipartimento di Fisica
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy

e-mail: giovanni.cantele at spin.cnr.it
            gcantele at gmail.com
Phone: +39 081 676910
Skype contact: giocan74
Web page: https://sites.google.com/view/giovanni-cantele

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