[Pw_forum] error in phonon calculation

[Eyvaz Isaev]

Hi, 

More likely, in self-consistent calculations you used
occupations='tetrahedra' option.

If so, you have to change to occupations='smearing'
keyword.
In this case, definitely, you should also add
smearing='m-p' (or other) and degauss=XX keywords.

Hope it helps.

Best regrds,
Eyvaz.


--- "Jose C. Conesa" <jcconesa at icp.csic.es> wrote:

> Dear all,
> I tried to run a phonon calculation. When launching
> the ph.x program (after successfully 
> completing the previous steps) I obtain the
> following output:
> 
> .............(start of output) .........
> 
>      Program PHONON    v.2.0    starts ...
>      Today is 16Nov2004 at 11:24:56
> 
>      Parallel version (MPI)
>      Number of processors in use:      4
>      R & G space division: nprocp =    4
> 
> 
>      Ultrasoft (Vanderbilt) Pseudopotentials
> 
>      Planes per process (thick) : nr3 = 30 npp =   8
> ncplane =  900
> 
>  Proc/  planes cols    G   planes cols    G   
> columns  G
>  Pool       (dense grid)      (smooth grid)  
> (wavefct grid)
>   1      8    166   3224    8    166   3224   48   
> 502
>   2      8    167   3225    8    167   3225   48   
> 502
>   3      7    166   3222    7    166   3222   48   
> 502
>   4      7    166   3222    7    166   3222   49   
> 501
>   0     30    665  12893   30    665  12893  193  
> 2007
> 
> 
>      nbndx  =    38  nbnd   =    30  natomwfc =   
> 38  npwx   =     409
>      nelec  =   41.00 nkb   =    71  ngl    =    
> 178
> 
>  
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      from phq_setup : error #        -1
> 
>  
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      occupation numbers probably wrong
>  
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      from phq_setup : error #        -1
>      occupation numbers probably wrong
>  
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> 
> 
>  
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      from phq_setup : error #        -1
>      occupation numbers probably wrong
>  
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>  
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      from phq_setup : error #        -1
>      occupation numbers probably wrong
>  
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> 
> 
>  (TITLE from input file)
> 
>      crystal is
> 
>      bravais-lattice index     =           12
>      lattice parameter (a_0)   =      10.2030  a.u.
> ...
> ..................(ouput continues
> further)...............
> 
> The subsequent operation seems to go ahead without
> errors. Can someone tell me if these 
> warning messages on occupation numbers imply that
> the calculation will not give good phonon 
> results? 
> Thanks,
> Jose C. Conesa
> Instituto de Catalisis y Petroleoquimica, CSIC
> Campus de Cantoblanco
> 28049 Madrid  -  Spain
> Phone Nr. 34-91-5854766
> Fax Nr. 34-91-5854760
> 
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> 



		
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