[Pw_forum] help

[Giovanni Cantele]

On Jul 16, 2012, at 3:29 PM, Nyaruanda Calvince wrote:

> am a new user .
> am running mpirun -np 2 pw.x < Si.band.in > Si.band.out calculation. The following is my output:
> 
>      This program is part of the open-source Quantum ESPRESSO suite
>      for quantum simulation of materials; please cite
>          "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
>           URL http://www.quantum-espresso.org",
>      in publications or presentations arising from this work. More details at
>      http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
> 
>      Parallel version (MPI), running on     2 processors
>      R & G space division:  proc/pool =    2
> 
>      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 stdin
> 
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      from card_kpoints : error #         1
>       error while reading automatic k points
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> 
>      stopping ...
> 
> Additionally, from my command line the following error messages appear after the above run command.
> may you help me please. 
> Regards
> _______________________________________________


You have incorrectly specified the k-point grid in the card K_POINTS, but it is difficult to say why, if you don't provide the input as well.

Giovanni




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Giovanni Cantele, PhD
CNR-SPIN
c/o Dipartimento di Scienze Fisiche
Universita' di Napoli "Federico II"
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                     http://www.nanomat.unina.it

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