[QE-users] Error in Band Calculation for Heusler alloy:Reg

[Suresh A]

Experts/ Friends,
                I have calculated Band structure for Cu2MnAl. SCF run shown
this error "Check: negative core charge=   -0.000041". And Band Calculation
shown this error
    " Error in routine cdiaghg (515):
     S matrix not positive definite" and program stopped.

After searching in the forum now I changed diagonalization method from
Davidson to CG, now SCF shows same error but band calculation proceeded
with "c_bands:  6 eigenvalues not converged" this error. But Now I got band
structure.

Shall I ignore this error and proceed further?
Thanks in advance.

my input file is
 &control
    calculation = 'scf',
    prefix = 'hlr'
    outdir = '/home/phylab/SHALL-WITHOUT-SPIN-OPT/BAND/tmp/'
    restart_mode = "from_scratch"
    pseudo_dir = '/home/phylab/SHALL'
    tprnfor      = .TRUE.
    tstress      = .TRUE.
 /
 &SYSTEM
    a                         =  5.95700e+00
    angle1(3)                 =  0.00000e+00
    angle2(3)                 =  0.00000e+00
    degauss                   =  0.003
    ecutwfc                   =  60
    ecutrho      = 240
    ibrav                     = 2
    input_dft                 = "pbesol"
    nat                       = 4
    ntyp                      = 3
    occupations               = "smearing"
    smearing                  = "gaussian"
/

&ELECTRONS
    conv_thr         =  1.00000e-12

/
K_POINTS {automatic}
10 10 10  0 0 0

ATOMIC_SPECIES
Cu     63.54670  Cu.pbesol-dn-kjpaw_psl.1.0.0.UPF
Al     26.98150  Al.pbesol-n-kjpaw_psl.1.0.0.UPF
Mn     54.93800  Mn.pbesol-spn-kjpaw_psl.0.3.1.UPF

ATOMIC_POSITIONS {crystal}
Cu      0.250000   0.250000   0.250000
Cu      0.750000   0.750000   0.750000
Al      0.000000   0.000000   0.000000
Mn      0.500000   0.500000   0.500000
                 Yours Sincerely,

 A.Suresh,
Post-Doctoral Fellow
Department of Physics
National Institute of Technology
Tiruchirappalli
Tamil Nadu,
India
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