[Pw_forum] Problem with examples

Cesar Alberto Cab Cauich cesar at cuca.mda.cinvestav.mx
Thu Apr 20 20:14:20 CEST 2006


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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