[Pw_forum] error in band structure calculation

[Xinxin Yao]

Hi users,
   I meet some problems when calculate the band structures.
   At first, I did an vc-relax calculation. After that, when I did the band
structure calculation, I got an error as follows:

     nbndx  =   640  nbnd   =   160  natomwfc =   274  npwx   =   20423
     nelec  = 278.00  nkb   =   222  ngl    =    1519

     Check: negative/imaginary core charge=   -0.000025    0.000000

     The potential is recalculated from file :
     ge-mn.save/charge-density.xml

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from potinit : error #         1
     starting and expected charges differ
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...


   Could someone suggest me something, please?

Regards,
Xinxin Yao

My input for scf calculation is the following:

 &CONTROL
                       title = ge-mn ,
                 calculation = 'vc-relax' ,
                restart_mode = 'from_scratch' ,
                  wf_collect = .true. ,
                      outdir = './' ,
                  pseudo_dir = '../' ,
                      prefix = ge-mn ,
                     disk_io = 'minimal' ,
                   verbosity = 'high' ,
                       nstep = 1000 ,
                     tstress = .true. ,
                     tprnfor = .true. ,
                          dt = 100 ,
 /
 &SYSTEM
                       ibrav = 1,
                   celldm(1) = 21.1940,
                         nat = 64,
                        ntyp = 3,
                     ecutwfc = 40 ,
                        nbnd = 160,
                 occupations = 'tetrahedra' ,
                     degauss = 0.005 ,
                    smearing = 'methfessel-paxton' ,
                       nspin = 2 ,
   starting_magnetization(2) = 3,
   starting_magnetization(3) = -3,
 /
 &ELECTRONS
            electron_maxstep = 100,
                    conv_thr = 1E-5 ,
                 startingpot = 'atomic' ,
                 startingwfc = 'atomic' ,
                 mixing_mode = 'plain' ,
                 mixing_beta = 0.2 ,
             diagonalization = 'david' ,
 /
 &IONS
                ion_dynamics = 'damp' ,
 /
 &CELL
               cell_dynamics = 'damp-pr' ,
 /
ATOMIC_SPECIES
   Ge   72.64100  ge.ncpp 
  Mn1   54.93800  Mn.pbe-sp-van.UPF
  Mn2   54.93800  Mn.pbe-sp-van.UPF 
ATOMIC_POSITIONS alat 
......
K_POINTS automatic 
  4 4 4   1 1 1 

The input for band structure calculation is the following:

 &CONTROL
                 calculation = 'nscf' ,
                restart_mode = 'from_scratch' ,
                      outdir = '/home/disk2/work/7.05/temp/' ,
                  pseudo_dir = '/home/neshque/work/PSEUDOPOTENTIAL/' ,
                      prefix = ge-mn ,
                  wf_collect = .true. ,
                     disk_io = 'minimal' ,
                   verbosity = 'high' ,
 /
 &SYSTEM
                       ibrav = 1,
                   celldm(1) = 21.1940,
                         nat = 64,
                        ntyp = 3,
                     ecutwfc = 40 ,
                        nbnd = 160,
                     degauss = 0.005 ,
                    smearing = 'methfessel-paxton' ,
                       nspin = 2 ,
   starting_magnetization(2) = 3 ,
   starting_magnetization(3) = -3 ,
/
 &ELECTRONS
                    conv_thr = 1E-5 ,
 /
ATOMIC_SPECIES
   Ge   72.64100  ge.ncpp 
  Mn1   54.93800  Mn.pbe-sp-van.UPF
  Mn2   54.93800  Mn.pbe-sp-van.UPF 
ATOMIC_POSITIONS alat 
......
K_POINTS  tpiba
   11
   give manually