[Pw_forum] Re: Problem with examples

[stewart at cnf.cornell.edu]

Hi Cesar, 

  Can you post the Make.sys file generated by configure.  This will help 
determine where the problem is.  I have been able to get the espresso 
package 3.0 to compile with ifort 9.0 and mkl 8.0 on a xeon box. 

Best regards, 

Derek 


Cesar Alberto Cab Cauich writes: 

> Hi espresso users, I am a new user for this code, I already Work with
> siesta, and I want Know about the abilities for cp and pwscf. I compiled
> the code without errors in a xeon box 3.2 GHz with intel fortran 9.0 and
> mkl 8.0 using "configure" utility.
> When I try to run the examples, I obtain this error for al.scf.cg.out:  
> 
>  
> 
>  
> 
> 
>  G cutoff =   85.4897  (    869 G-vectors)     FFT grid: ( 15, 15, 15)
>      
>      nbndx  =     6  nbnd   =     6  natomwfc =     9  npwx   =     113
>      nelec  =   3.00  nkb   =     4  ngl    =      31
>      
>      Initial potential from superposition of free atoms
>      
>      starting charge    2.99794, renormalised to    3.00000
>      Starting wfc are atomic
>   
> 
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>     from cfts_3 : error #         1
>      routine called by wrong architecture 
> 
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      
>      stopping ...
>    
> 
>  
> 
> and for  al.band.cg.out:
>   
> 
>  
> 
>  G cutoff =   85.4897  (    869 G-vectors)     FFT grid: ( 15, 15, 15)
>         
>      nbndx  =     8  nbnd   =     8  natomwfc =     9  npwx   =     113
>      nelec  =   3.00  nkb   =     4  ngl    =      31
>      Cannot read rho : file not found
>         
>      Initial potential from superposition of free atoms
>       
> 
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      from potinit : error #         1
>      starting and expected charges differ 
> 
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>         
>      stopping ... 
> 
>  
> 
>  
> 
> 
> In resume, there are errors for all .out files .....
> Some idea? 
> 
> 
> Greetings 
> 
>  
> 
> Cesar Alberto Cab Cauich
> PhD Student 
> Departamento de Fisica Aplicada
> Centro de Investigacion y Estudios Avanzados 
> Merida, Mexico. 
> 
>  
> 
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################################
Derek Stewart, Ph. D.
Scientific Computation Associate
250 Duffield Hall
Cornell Nanoscale Facility (CNF)
Ithaca, NY 14853
stewart (at) cnf.cornell.edu
(607) 255-2856