<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>