<div dir="ltr"><div>   Dear QS users i am calculating vc-relax of Ni2MnGa heusler alloy some error so program is stop so please help me..<br><br></div><div><b>input</b><br></div><div><br> &CONTROL<br>                      title = 'Ni2MnGa' ,<br>                calculation = 'vc-relax' ,<br>               restart_mode = 'from_scratch' ,<br>                 wf_collect = .false. ,<br>                     outdir = '/home/slave1/Desktop/MDS/' ,<br>                 pseudo_dir = '/home/slave1/Desktop/MDS2/' ,<br>                     prefix = 'sakthi' ,<br>                    tstress = .true. ,<br>                    tprnfor = .true. ,<br> /<br> &SYSTEM<br>                      ibrav = 2,<br>                          A = 5.75 ,<br>                          B = 5.75 ,<br>                          C = 5.75 ,<br>                      cosAB = 0 ,<br>                      cosAC = 0 ,<br>                      cosBC = 0 ,<br>                        nat = 4,<br>                       ntyp = 3,<br>                    ecutwfc = 55 ,<br>                occupations = 'smearing' ,<br>                    degauss = 0.01 ,<br>                   smearing = 'gaussian' ,<br>           exxdiv_treatment = 'gygi-baldereschi' ,<br> /<br> &ELECTRONS<br>                   conv_thr = 1.0d-5 ,<br>                mixing_beta = 0.01 ,<br> /<br> &IONS<br>               ion_dynamics = 'bfgs' ,<br> /<br> &CELL<br>              cell_dynamics = 'bfgs' ,<br> /<br>ATOMIC_SPECIES<br>  Ni  58.69000 Ni.pz-mt_fhi.UPF <br>  Mn  54.94000 Mn.pz-mt_fhi.UPF <br>  Ga  69.72000 Ga.pz-mt_fhi.UPF <br>ATOMIC_POSITIONS alat <br>  Ni     0.250000000   0.250000000   0.250000000   1 1 1 <br>  Ni     0.750000000   0.750000000   0.750000000   1 1 1 <br>  Mn     0.500000000   0.500000000   0.500000000   1 1 1 <br>  Ga     0.000000000   0.000000000   0.000000000   1 1 1 <br>K_POINTS automatic <br> 14 14 14  0 0 0 <br><br><br><br></div><b>my output is</b><br>   total cpu time spent up to now is    2254.9 secs<br><br>    total energy             =   -416.55188960 Ry<br>    Harris-Foulkes estimate  =   -423.73774817 Ry<br>    estimated scf accuracy   <    323.72342574 Ry<br><br>    iteration # 2    ecut=   55.00 Ry    beta=0.01<br>    Davidson diagonalization with overlap<br>    ethr = 1.00E-02, avg # of iterations = 1.0<br><br>    negative rho (up, down): 0.385E+01 0.000E+00<br><br>    total cpu time spent up to now is    2272.5 secs<br><br>    WARNING: integrated charge=   20.80921158, expected=   30.00000000<br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>    Error in routine electrons (1):<br>    charge is wrong<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br>    stopping ... <br></div>