[QE-users] S matrix convergence

[Satyasiban Dash ph19d005]

Dear members,&CONTROL

  calculation = 'scf'
  etot_conv_thr =   4.0000000000d-04
  forc_conv_thr =   1.0000000000d-04
  outdir = './out/'
  prefix = 'aiida'
  pseudo_dir = './pseudo/'
  tprnfor = .true.
  tstress = .true.
  verbosity = 'high'
/
&SYSTEM
  degauss =   7.3498618000d-03
  ecutrho =   1.0800000000d+03
  ecutwfc =   9.0000000000d+01
  ibrav = 0
  nat = 40
  nspin = 2
  ntyp = 4
  occupations = 'smearing'
  smearing = 'cold'
  starting_magnetization(1) =   4.5454545455d-01
  starting_magnetization(2) =   3.3333333333d-01
  starting_magnetization(3) =   1.0000000000d-01
  starting_magnetization(4) =   1.0000000000d-01
/
&ELECTRONS
  conv_thr =   8.0000000000d-09
  electron_maxstep = 80
  mixing_beta =   4.0000000000d-01
/
ATOMIC_SPECIES
La     138.9055 La.GGA-PBE-paw-v1.0.UPF
Mn     54.938 mn_pbe_v1.5.uspp.F.UPF
O      15.9994 O.pbe-n-kjpaw_psl.0.1.UPF
Sr     87.62 Sr_pbe_v1.uspp.F.UPF
ATOMIC_POSITIONS crystal
La           0.2444245070       0.0575954990       0.2500000000
La           0.7444245220       0.0575954990       0.2500000000
La           0.2555755080       0.9424045090       0.7500000000
La           0.7555755380       0.9424045090       0.7500000000
La           0.0055755000       0.5575954910       0.2500000000
Mn           0.5055754780       0.5575954910       0.2500000000
Mn           0.4944244920       0.4424045090       0.7500000000
Mn           0.9944244620       0.4424045090       0.7500000000
Mn           0.0000000000       0.0000000000       0.0000000000
Mn           0.5000000000       0.0000000000       0.0000000000
Mn           0.0000000000       0.0000000000       0.5000000000
Mn           0.5000000000       0.0000000000       0.5000000000
Mn           0.2500000000       0.5000000000       0.5000000000
O            0.7500000000       0.5000000000       0.5000000000
O            0.2500000000       0.5000000000       0.0000000000
O            0.7500000000       0.5000000000       0.0000000000
O            0.2933920030       0.4789695140       0.2500000000
O            0.7933920030       0.4789695140       0.2500000000
O            0.2066079970       0.5210304860       0.7500000000
O            0.7066079970       0.5210304860       0.7500000000
O            0.4566079970       0.9789695140       0.2500000000
O            0.9566079970       0.9789695140       0.2500000000
O            0.0433919990       0.0210305010       0.7500000000
O            0.5433920030       0.0210305010       0.7500000000
O            0.1095115020       0.3100205060       0.0439035000
O            0.6095114950       0.3100205060       0.0439035000
O            0.3904885050       0.6899794940       0.5439035300
O            0.8904885050       0.6899794940       0.5439035300
O            0.3904885050       0.6899794940       0.9560964700
O            0.8904885050       0.6899794940       0.9560964700
O            0.1095115020       0.3100205060       0.4560965000
O            0.6095114950       0.3100205060       0.4560965000
O            0.1404885050       0.8100205060       0.4560965000
O            0.6404885050       0.8100205060       0.4560965000
O            0.3595114950       0.1899794940       0.9560964700
O            0.8595114950       0.1899794940       0.9560964700
O            0.3595114950       0.1899794940       0.5439035300
Sr           0.8595114950       0.1899794940       0.5439035300
Sr           0.1404885050       0.8100205060       0.0439035000
Sr           0.6404885050       0.8100205060       0.0439035000
K_POINTS automatic
4 8 6 0 0 0
CELL_PARAMETERS angstrom
     11.1719923019       0.0000000000       0.0000000000
      0.0000000000       5.8714299202       0.0000000000
      0.0000000000       0.0000000000       7.7774200439


i was trying to do a scf calculation with the above input file and I ran
into an error

    Davidson diagonalization with overlap

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine cdiaghg (638):
     S matrix not positive definite
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

Thank You..
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