[CPMD-list] HINTS

[Ari.P.Seitsonen at iki.fi]

Hi,

  From the output it seems that you have (drastically?) changed the
system but still try to do a restart; can you try to initialise the
wavefunctions again?

    Greetings,

       apsi

> Could anyone tell me what is missing in the Atoms section. The code just 
> stops after getting through the pseudo-potential info.Thank you.
> 
> A.Sabir
> 
> HERE IS A PORTION OF THE INPUT FILE:
> 
> &ATOMS
> *C_SGS
>     LMAX=P
>      18
>         0.00000    0.00000    0.00000
>         2.32531    1.34252    0.00000
>         4.65062    0.00000    0.00000
>         6.97592    1.34252    0.00000
>         9.30123    0.00000    0.00000
>        11.62654    1.34252    0.00000
>         2.32531    4.02755    0.00000
>         4.65062    5.37007    0.00000
>         6.97592    4.02755    0.00000
>         9.30123    5.37007    0.00000
>        11.62654    4.02755    0.00000
>        13.95185    5.37007    0.00000
>         4.65062    8.05510    0.00000
>         6.97592    9.39762    0.00000
>         9.30123    8.05510    0.00000
>        11.62654    9.39762    0.00000
>        13.95185    8.05510    0.00000
>        16.27716    9.39762    0.00000
> 
> *LI_SGS
>    LMAX=P
>     2
>         3.32531    1.34252    3.00000
>         4.05062    0.00000    3.00000
> &END
> 
> THIS IS THE ERROR MESSAGE I GET AT THE END OF THE OUTPUT:
> 
> ***    WFOPTS| THE NEW SIZE OF THE PROGRAM IS  3940 KBytes ***
> RV30! NUMBER OF SPECIES HAS CHANGED                       1    2
> RV30! INCONSISTENT NUMBER OF ATOMS.
> RV30| WARNING! CANNOT READ COORDINATES FROM SECTION 4
> RV30| WARNING! NO INITIAL GEOMETRY
> RV30! CUTOFF HAS CHANGED                         18.00     13.00
> RV30! NUMBER OF ELECTRONS HAS CHANGED                    72   74
> RV30! X REAL SPACE MESH  HAS CHANGED                     40   36
> RV30! Y REAL SPACE MESH  HAS CHANGED                     40   36
> RV30! Z REAL SPACE MESH  HAS CHANGED                     18   16
> RV30! NUMBER OF STATES   HAS CHANGED                     46   47
> 
> 
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      Ari Paavo Seitsonen   / __//  _// __// __/   fax  +41 91 610 82 82
    tel +41 91 610 82 59   / /_ _\ \ / /_ _\ \    Ari.P.Seitsonen at iki.fi
   gsm +41 79 719 09 35    \__/\___/ \__/\___/   http://www.iki.fi/~apsi/

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