The ABINIT Users Mailing List ( CLOSED )

[Aaron Deskins <aarondesk@yahoo.com>]

Hey Vivek,
  I don't know if you've received a reply, but it
looks like your wavefunction input file has a
different number of k points than the current input
file. 

--- vranjan@uark.edu wrote:
> Can anybody tell me what is the meaning of the
> following WARNING recorded in the ".log" file. 
> 
> Vivek 
> 
>
================================================================================
>           - headck: checking restart file header for
> consistency -
> 
> 
>         current calculation                        
> restart file
>         -------------------                        
> ------------
> 
>   calculation expects a wavefunction    |  input
> file contains a wavefunction
>   ABINIT  code version 3.3.4            |  ABINIT 
> code version 3.3.4
>   date 20021125 bantot  648 natom    4  |  date
> 20021125 bantot  126 natom    4
>   nkpt  72 nsym 12 ngfft 36, 36, 54     |  nkpt  14
> nsym 12 ngfft 36, 36, 54
>   ntype  2 ecut_eff  35.0000000         |  ntype  2
> ecut_eff  35.0000000
>   rprimd:                               |  rprimd:
>      3.0245500  -5.2386743   0.0000000  |    
> 3.0245500  -5.2386743   0.0000000
>      3.0245500   5.2386743   0.0000000  |    
> 3.0245500   5.2386743   0.0000000
>      0.0000000   0.0000000   9.8600330  |    
> 0.0000000   0.0000000   9.8600330
> 
>  headck: WARNING -
>   input nkpt=      72 not equal disk file nkpt=     
> 14
>   symrel:                               |  symrel:
>     1  0  0  0  1  0  0  0  1           |    1  0  0
>  0  1  0  0  0  1
>     0  1  0  1  0  0  0  0  1           |    0  1  0
>  1  0  0  0  0  1
>     1  1  0 -1  0  0  0  0  1           |    1  1  0
> -1  0  0  0  0  1
>    -1  0  0  1  1  0  0  0  1           |   -1  0  0
>  1  1  0  0  0  1
>     0  1  0 -1 -1  0  0  0  1           |    0  1  0
> -1 -1  0  0  0  1
>    -1 -1  0  0  1  0  0  0  1           |   -1 -1  0
>  0  1  0  0  0  1
>    -1  0  0  0 -1  0  0  0  1           |   -1  0  0
>  0 -1  0  0  0  1
>     0 -1  0 -1  0  0  0  0  1           |    0 -1  0
> -1  0  0  0  0  1
>    -1 -1  0  1  0  0  0  0  1           |   -1 -1  0
>  1  0  0  0  0  1
>     1  0  0 -1 -1  0  0  0  1           |    1  0  0
> -1 -1  0  0  0  1
>     0 -1  0  1  1  0  0  0  1           |    0 -1  0
>  1  1  0  0  0  1
>     1  1  0  0 -1  0  0  0  1           |    1  1  0
>  0 -1  0  0  0  1
>   type:                                 |  type:
>     1  1  2  2                          |    1  1  2
>  2
>   tnons:                                |  tnons:
>      0.0000000   0.0000000   0.0000000  |    
> 0.0000000   0.0000000   0.0000000
>     -0.3333333   0.3333333   0.5000000  |   
> -0.3333333   0.3333333   0.5000000
>     -0.3333333   0.3333333   0.5000000  |   
> -0.3333333   0.3333333   0.5000000
>      0.0000000   0.0000000   0.0000000  |    
> 0.0000000   0.0000000   0.0000000
>      0.0000000   0.0000000   0.0000000  |    
> 0.0000000   0.0000000   0.0000000
>     -0.3333333   0.3333333   0.5000000  |   
> -0.3333333   0.3333333   0.5000000
>     -0.3333333   0.3333333   0.5000000  |   
> -0.3333333   0.3333333   0.5000000
>      0.0000000   0.0000000   0.0000000  |    
> 0.0000000   0.0000000   0.0000000
>      0.0000000   0.0000000   0.0000000  |    
> 0.0000000   0.0000000   0.0000000
>     -0.3333333   0.3333333   0.5000000  |   
> -0.3333333   0.3333333   0.5000000
>     -0.3333333   0.3333333   0.5000000  |   
> -0.3333333   0.3333333   0.5000000
>      0.0000000   0.0000000   0.0000000  |    
> 0.0000000   0.0000000   0.0000000
>   zatnum:                               |  zatnum:
>    31.00  7.00                          |   31.00 
> 7.00
>   pseudopotential atom type  1:         | 
> pseudopotential atom type  1:
>   pseudopotential spin-orb   1:         | 
> pseudopotential spin-orb   1:
>   pspdat 940714 pspcod    1 zion   3.0  |  pspdat
> 940714 pspcod    1 zion   3.0
>   pseudopotential atom type  2:         | 
> pseudopotential atom type  2:
>   pseudopotential spin-orb   1:         | 
> pseudopotential spin-orb   1:
>   pspdat 940714 pspcod    1 zion   5.0  |  pspdat
> 940714 pspcod    1 zion   5.0
>   xred:                                 |  xred:
>      0.0000000   0.0000000  -0.0010214  |    
> 0.0000000   0.0000000  -0.0010214
>      0.6666667   0.3333333   0.4989786  |    
> 0.6666667   0.3333333   0.4989786
>      0.0000000   0.0000000   0.3770228  |    
> 0.0000000   0.0000000   0.3770228
>      0.6666667   0.3333333   0.8770228  |    
> 0.6666667   0.3333333   0.8770228
> 
>  headck: WARNING -
>   Restart of self-consistent calculation need
> translated wavefunctions.
>   Indeed, critical differences between current
> calculation and
>   restart file have been detected in:
>         * the number, position, or weight of
> k-points
>         * the format of wavefunctions (istwfk)
> 
>
================================================================================


=====

Aaron
www.geocities.com/aarondesk


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