[CPMD-list] instalation test1

[Ari.P.Seitsonen at iki.fi]

Dear Carlos,

  There are two errors on your command line:

  1) You probably mean './SI.in' instead of '/SI.in'

  2) The third argument has to be the _directory_ to the pseudo
     potentials, not the pseudo potential file itself

I would also always recommend using './cpmd.x' even if the executable
lies in the current directory (as well known, having '.' in the path
is somewhat dangerous).

  So, how about

./cpmd.x SI.in . > file.out

or

./cpmd.x ./SI.in . > file.out

Like also explained in the manual, you can give the path to the
directory containing the pseudo potentials using the environmental
variable PP_LIBRARY_PATH.

    Yours,

       apsi

> I have one problem on starting a run the CPMD 3.7, the command line is
> 
> cpmd.x /SI.in SI_SGS>file.out
> 
> and the SI.in file is:
> 
> ************************************************************************
> &CPMD
>   OPTIMIZE WAVEFUNCTION
> &END
> &SYSTEM
>   SYMMETRY
>    1
>     CELL
>      5.43 1.0 1.0 0.0 0.0 0.0
>   CUTOFF
>    13
> &END
> &ATOMS
>  *SI_SGS KLEINMAN-BYLANDER
>  LMAX=P
>   8
>    0.000 0.000 0.000 1
>    0.000 2.715 2.715 1
>    2.715 0.000 2.715 1
>    2.715 2.715 0.000 1
>    1.358 1.358 1.358 1
>    4.072 1.358 4.072 1
>    1.358 4.072 4.072 1
>    4.072 4.072 1.358 1
> &END
> ****************************************************************************************************************** 
> 
> the message error in the run of program is
> hello
> 
> I have one problem on starting a run the CPMD 3.7 on intel Xeon
> processor, linux redhat 7.2, the command line is
> 
> cpmd.x /SI.in SI_SGS>file.out
> 
> The SI.in file and SI_SGS is located in SOURCE, the Si.in file is:
> 
> ************************************************************************
> &CPMD
>   OPTIMIZE WAVEFUNCTION
> &END
> &SYSTEM
>   SYMMETRY
>    1
>     CELL
>      5.43 1.0 1.0 0.0 0.0 0.0
>   CUTOFF
>    13
> &END
> &ATOMS
>  *SI_SGS KLEINMAN-BYLANDER
>  LMAX=P
>   8
>    0.000 0.000 0.000 1
>    0.000 2.715 2.715 1
>    2.715 0.000 2.715 1
>    2.715 2.715 0.000 1
>    1.358 1.358 1.358 1
>    4.072 1.358 4.072 1
>    1.358 4.072 4.072 1
>    4.072 4.072 1.358 1
> &END
> ****************************************************************************************************************** 
> 
> the message error in the run of program is
> 
> *************************************************************************************************************
>  PROGRAM CPMD STARTED AT: Thu Feb  6 19:01:46 2003
>   NO INPUT FILE NAME SPECIFIED
> 
> 
>  PROGRAM STOPS IN SUBROUTINE CONTROL|
> *************************************************************************************************************
> 
> what's the problem? help me please
> 
> Carlos Pinilla
> 
> 
> _______________________________________________
> CPMD-list mailing list
> CPMD-list at cpmd.org
> http://www.cpmd.org/mailman/listinfo/cpmd-list
> 

-- 
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
 Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
 Tel +41 1 635 44 97 / Fax +41 1 635 68 38 / GSM +41 79 719 09 35      
 Anschrift: Physikalisch Chemisches Institut (PCI), Universität Zürich (UniZh)
 Indirizzo: Winterthurerstraße 190, CH-8057 Zürich
 Address:   Schweiz / Svizzera / Suisse / Svizra / Switzerland