[Pw_forum] efermit error

[Ben Hope]

Hi there

 

I am performing a dos calculation on Cobalt. (As previously mentioned) I
have done the initial scf calculation. 

 

Now when I do the nscf part I get:

 

 

 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%

     from efermit : error #         1

     unexpected error

 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%

 

I'm not sure why.

 

My input file is

 

 

&CONTROL


                 calculation = 'nscf' ,


                restart_mode = 'from_scratch' ,


                  pseudo_dir = '/scratch/bth/Programs/Espresso/pseudo/' ,


                      prefix = 'Co',


                   verbosity = 'high',


/


&SYSTEM


                       ibrav = 4,


                   celldm(1) = 4.738,


                   celldm(3) = 1.62,


                         nat = 2,


                        ntyp = 1,


                     ecutwfc = 25 ,


                     ecutrho = 100 ,


                       nspin = 2,


   starting_magnetization(1) = 1.0,


                 occupations = 'tetrahedra',


 


/


&ELECTRONS


                 mixing_beta = 0.7,


                    conv_thr =  1.0d-7,


/


&IONS


                     upscale = 10,


/


&CELL


/


ATOMIC_SPECIES


   Co   58.93  Co.pbe-nd-rrkjus.UPF


ATOMIC_POSITIONS {crystal}


   Co      0.353333333    0.666666667    0.250000000    1  1  1


   Co      0.666666667    0.333333333    0.750000000    1  1  1


K_POINTS {automatic}


  12 12 12    0 0 1


 


 


Can anyone see the problem?

 

Thanks

 

Ben                              

 

 

 

 

 

====================================            

Ben Hope

C.U.H.&H. Club Captain                          

St. John's College                     

CAMBRIDGE                            

CB2 1TP                           

 

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www.cam.ac.uk/societies/cuhh                          

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