[Pw_forum] Charge error.

[Sir_Puding]

Hello all,

I use 3.0 version of the code and want to calculate relaxed ionic
structure for Nitrogen substitute atom in Diamond.
I use cubic cell of 64 atoms and get this error

-------------------------------------------------------

     Initial potential from superposition of free atoms

     starting charge  256.99668, renormalised to  257.00000
     Starting wfc are atomic

     total cpu time spent up to now is    225.32 secs

     Self-consistent Calculation

     iteration #  1     ecut=    30.00 ryd     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  2.0

     total cpu time spent up to now is    561.73 secs

     WARNING: integrated charge=   256.30000000, expected=   257.00000000

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from electrons : error #         1
     charge is wrong
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...

Input is
----------------------------
 &CONTROL
                 calculation = 'vc-relax' ,
                restart_mode = 'from_scratch' ,
                      outdir = '/home/sergey/tmp/' ,
                  pseudo_dir = '/home/sergey/espresso/pseudo/' ,
                      prefix = 'silicon' ,
                     disk_io = 'high' ,
                   verbosity = 'high' ,
                     tstress = .true. ,
                     tprnfor = .true. ,
                          dt = 100.0 ,
 /
 &SYSTEM
                       ibrav = 1,
                   celldm(1) = 13.4834,
                         nat = 64,
                        ntyp = 2,
                     ecutwfc = 18 ,
                       nelec = 257,
                       nspin = 1 ,
 /
 &ELECTRONS
                    conv_thr = 1.0d-8 ,
                 mixing_mode = 'plain' ,
                 mixing_beta = 0.7 ,
 /
 &IONS
                ion_dynamics = 'damp' ,
 /
ATOMIC_SPECIES
    C   12.01078  C.pz-rrkjus.UPF 
    N   14.00674  N.pz-rrkjus.UPF 
ATOMIC_POSITIONS alat 
    C      0.000000000    0.000000000    0.000000000    
    C      0.000000000    0.000000000    0.500000000    
    C      0.000000000    0.250000000    0.250000000    
    C      0.000000000    0.250000000    0.750000000    
    C      0.000000000    0.500000000    0.000000000    
    C      0.000000000    0.500000000    0.500000000    
    C      0.000000000    0.750000000    0.250000000    
    C      0.000000000    0.750000000    0.750000000    
    C      0.125000000    0.125000000    0.125000000    
    C      0.125000000    0.125000000    0.625000000    
    C      0.125000000    0.375000000    0.375000000    
    C      0.125000000    0.375000000    0.875000000    
    C      0.125000000    0.625000000    0.125000000    
    C      0.125000000    0.625000000    0.625000000    
    C      0.125000000    0.875000000    0.375000000    
    C      0.125000000    0.875000000    0.875000000    
    C      0.250000000    0.000000000    0.250000000    
    C      0.250000000    0.000000000    0.750000000    
    C      0.250000000    0.250000000    0.000000000    
    C      0.250000000    0.250000000    0.500000000    
    C      0.250000000    0.500000000    0.250000000    
    C      0.250000000    0.500000000    0.750000000    
    C      0.250000000    0.750000000    0.000000000    
    C      0.250000000    0.750000000    0.500000000    
    C      0.375000000    0.125000000    0.375000000    
    C      0.375000000    0.125000000    0.875000000    
    C      0.375000000    0.375000000    0.125000000    
    C      0.375000000    0.375000000    0.625000000    
    C      0.375000000    0.625000000    0.375000000    
    C      0.375000000    0.625000000    0.875000000    
    C      0.375000000    0.875000000    0.125000000    
    C      0.375000000    0.875000000    0.625000000    
    C      0.500000000    0.000000000    0.000000000    
    C      0.500000000    0.000000000    0.500000000    
    C      0.500000000    0.250000000    0.250000000    
    C      0.500000000    0.250000000    0.750000000    
    C      0.500000000    0.500000000    0.000000000    
    N      0.500000000    0.500000000    0.500000000    
    C      0.500000000    0.750000000    0.250000000    
    C      0.500000000    0.750000000    0.750000000    
    C      0.625000000    0.125000000    0.125000000    
    C      0.625000000    0.125000000    0.625000000    
    C      0.625000000    0.375000000    0.375000000    
    C      0.625000000    0.375000000    0.875000000    
    C      0.625000000    0.625000000    0.125000000    
    C      0.625000000    0.625000000    0.625000000    
    C      0.625000000    0.875000000    0.375000000    
    C      0.625000000    0.875000000    0.875000000    
    C      0.750000000    0.000000000    0.250000000    
    C      0.750000000    0.000000000    0.750000000    
    C      0.750000000    0.250000000    0.000000000    
    C      0.750000000    0.250000000    0.500000000    
    C      0.750000000    0.500000000    0.250000000    
    C      0.750000000    0.500000000    0.750000000    
    C      0.750000000    0.750000000    0.000000000    
    C      0.750000000    0.750000000    0.500000000    
    C      0.875000000    0.125000000    0.375000000    
    C      0.875000000    0.125000000    0.875000000    
    C      0.875000000    0.375000000    0.125000000    
    C      0.875000000    0.375000000    0.625000000    
    C      0.875000000    0.625000000    0.375000000    
    C      0.875000000    0.625000000    0.875000000    
    C      0.875000000    0.875000000    0.125000000    
    C      0.875000000    0.875000000    0.625000000    
K_POINTS automatic 
  4 4 4   1 1 1 




     
-----
What is wrong???? Help please.




  

-- 
Best regards,
 Sir_Puding                          mailto:Sir_Puding at tut.by