[Pw_forum] Regarding error during adsorption of bromine in graphene

[nipesh dulal]

Dear QE experts

i am doing adsorption of bromine in 3*3 graphene sheet. But there comes an
error after one scf cycle which is mentioned below,



Writing output data file bromine_relax_pb.save
     NEW-OLD atomic charge density approx. for the potential

     negative rho (up, down):  1.894E-04 0.000E+00

     total cpu time spent up to now is     3015.2 secs

     per-process dynamical memory:   765.2 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    45.00 Ry     beta=0.60
     Davidson diagonalization with overlap


     Error in routine cdiaghg (332):
     S matrix not positive definite


     stopping ...

Here is the input file i have used

&control
calculation='relax'
restart_mode='from_scratch'
prefix='bromine_relax_pb'
outdir='/home/physics/Downloads/graphene/bromine',
pseudo_dir = '/home/physics/Downloads/graphene/pseudopotentials',
tstress=.true.
tprnfor=.true.
verbosity='high'
forc_conv_thr=1.0d-3
etot_conv_thr=1.0d-4
/
&SYSTEM
ibrav=4
celldm(1)=13.95
celldm(3)=2.71
nat=20
ntyp=2
ecutwfc=45.0
ecutrho=450
occupations='smearing'
smearing='mv'
degauss=0.002
vdw_corr='dft-d'
/
&ELECTRONS
diagonalization='david'
mixing_mode='plain'
electron_maxstep = 100
mixing_beta=0.6
conv_thr = 1.0D-8
/
&IONS
ion_dynamics='bfgs'
/

ATOMIC_SPECIES
C 12.011 C.pbe-rrkjus.UPF
Br 79.90 Br.pbe-n-rrkjus_psl.0.2.UPF
ATOMIC_POSITIONS (angstrom)
C  0.001428319  -0.002221684   0.000000000
C  1.231420386   0.708643125   0.000000000
C  2.462100004  -0.002217662   0.000000000
C  3.692093444   0.708644819   0.000000000
C  -1.228907612  2.128792409   0.000000000
C  0.001083491   2.839646136   0.000000000
C  1.231766190   2.128786536   0.000000000
C  2.461756350   2.839644042   0.000000000
C  4.922778865  -0.002223457   0.000000000
C  6.152768802   0.708640258   0.000000000
C  3.692440675   2.128788864   0.000000000
C  4.922431282   2.839647087   0.000000000
C  -2.459244768  4.259790447   0.000000000
C  -1.229251320  4.970648411   0.000000000
C  0.001427750   4.259792429   0.000000000
C  1.231421212   4.970653053   0.000000000
C  2.462102410   4.259795383   0.000000000
C  3.692093014   4.970654542   0.000000000
Br 2.461756350   2.558726619   3.500000000
Br 2.461756350   0.278726619   3.500000000

K_POINTS {automatic}
5 5 1 0 0 0


With Best Regards
Nipesh Dulal
Tribhuwan University
Kathmandu , Nepal
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