[Pw_forum] sakthivel

[sakthivel durai]

    Dear QS users i am calculating vc-relax of Ni2MnGa heusler  alloy some
error so program is stop so please help me..

*input*

 &CONTROL
                       title = 'Ni2MnGa' ,
                 calculation = 'vc-relax' ,
                restart_mode = 'from_scratch' ,
                  wf_collect = .false. ,
                      outdir = '/home/slave1/Desktop/MDS/' ,
                  pseudo_dir = '/home/slave1/Desktop/MDS2/' ,
                      prefix = 'sakthi' ,
                     tstress = .true. ,
                     tprnfor = .true. ,
 /
 &SYSTEM
                       ibrav = 2,
                           A = 5.75 ,
                           B = 5.75 ,
                           C = 5.75 ,
                       cosAB = 0 ,
                       cosAC = 0 ,
                       cosBC = 0 ,
                         nat = 4,
                        ntyp = 3,
                     ecutwfc = 55 ,
                 occupations = 'smearing' ,
                     degauss = 0.01 ,
                    smearing = 'gaussian' ,
            exxdiv_treatment = 'gygi-baldereschi' ,
 /
 &ELECTRONS
                    conv_thr = 1.0d-5 ,
                 mixing_beta = 0.01 ,
 /
 &IONS
                ion_dynamics = 'bfgs' ,
 /
 &CELL
               cell_dynamics = 'bfgs' ,
 /
ATOMIC_SPECIES
   Ni   58.69000  Ni.pz-mt_fhi.UPF
   Mn   54.94000  Mn.pz-mt_fhi.UPF
   Ga   69.72000  Ga.pz-mt_fhi.UPF
ATOMIC_POSITIONS alat
   Ni      0.250000000    0.250000000    0.250000000    1  1  1
   Ni      0.750000000    0.750000000    0.750000000    1  1  1
   Mn      0.500000000    0.500000000    0.500000000    1  1  1
   Ga      0.000000000    0.000000000    0.000000000    1  1  1
K_POINTS automatic
  14 14 14   0 0 0



*my output is*
      total cpu time spent up to now is     2254.9 secs

     total energy              =    -416.55188960 Ry
     Harris-Foulkes estimate   =    -423.73774817 Ry
     estimated scf accuracy    <     323.72342574 Ry

     iteration #  2     ecut=    55.00 Ry     beta=0.01
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  1.0

     negative rho (up, down):  0.385E+01 0.000E+00

     total cpu time spent up to now is     2272.5 secs

     WARNING: integrated charge=    20.80921158, expected=    30.00000000

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine electrons (1):
     charge is wrong
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...
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