[Pw_forum] Error in Calculus of bands

[Yenner Bentarcurt]

Dear all user of Quantum espresso
I'm running a calculus of bands structure of the maghemite ( space group 212) and this fails and
the following error is reported
..................................
    Band Structure Calculation
     Davidson diagonalization with overlap

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine cdiaghg (761):
     S matrix not positive definite
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...
-----------------------------------------------------

The input used is

&CONTROL
                 calculation = 'bands' ,
                  wf_collect = .true. ,
                  ............
 /
 &SYSTEM
                       ibrav = 1,
                   celldm(1) = 16.1229,
                         nat = 53,
                        ntyp = 2,
                     ecutwfc = 40 ,
                     ecutrho = 800 ,
                        nbnd = 380,
                 ...................
 /
 &ELECTRONS
            .................
 /
ATOMIC_SPECIES
   Fe   55.84500  Fe.pbe-sp-van_ak.UPF
    O   15.99940  O.pbe-van_ak.UPF
ATOMIC_POSITIONS bohr
   Fe      2.202967150    1.738169599   10.054652074
   Fe     13.928726122    9.970672948   13.794011253
.............................
K_POINTS
21
   0.500000000    0.500000000    0.500000000      1.000000000
   0.400000000    0.400000000    0.400000000      2.000000000
   0.300000000    0.300000000    0.300000000      3.000000000
   0.200000000    0.200000000    0.200000000      4.000000000
   0.100000000    0.100000000    0.100000000      5.000000000
   0.000000000    0.000000000    0.000000000      6.000000000
   0.100000000    0.000000000    0.000000000      7.000000000
   0.200000000    0.000000000    0.000000000      8.000000000
   0.300000000    0.000000000    0.000000000      9.000000000
   0.400000000    0.000000000    0.000000000     10.000000000
   0.500000000    0.000000000    0.000000000     11.000000000
   0.500000000    0.100000000    0.000000000     12.000000000
   0.500000000    0.200000000    0.000000000     13.000000000
   0.500000000    0.300000000    0.000000000     14.000000000
   0.500000000    0.400000000    0.000000000     15.000000000
   0.500000000    0.500000000    0.000000000     16.000000000
   0.400000000    0.400000000    0.000000000     17.000000000
   0.300000000    0.300000000    0.000000000     18.000000000
   0.200000000    0.200000000    0.000000000     19.000000000
   0.100000000    0.100000000    0.000000000     20.000000000
   0.000000000    0.000000000    0.000000000     21.000000000


Being all for now, I await a reply

Yenner
PhD Student
Central University of Venezuela