[QE-users] Fwd: Error in routine checkallsym (3)

[Jyotirmoy Deb]

Dear Sir/Madam,
I have relaxed a rectangular structure using quantum espreeso. But when I
am increasing the convergence criteria then the calculation is terminated
showing the error "Error in routine checkallsym (3):". Kindly help me to
solve the problem. The input file is given below:

Thanking you.

&CONTROL
    calculation='vc-relax',
    restart_mode='from_scratch',
    prefix='F'
    outdir = './tmp/'
    pseudo_dir =  './'
    etot_conv_thr = 1.0D-4,
    forc_conv_thr = 1.0D-4,
    nstep = 1000,
    tprnfor = .true.
    disk_io = 'none',
/
&SYSTEM
    ibrav = 0,
    celldm(1) =1,
    nat=  8,
    ntyp= 1,
    ecutwfc = 100.0D0,
    ecutrho = 400.0D0,
    smearing='marzari-vanderbilt'
    occupations='smearing'
    degauss=0.02
/
&ELECTRONS
    electron_maxstep = 600,
    mixing_beta = 0.5D0,
    diagonalization = 'cg',
    diago_cg_maxiter = 500,
    conv_thr =  1.0d-4
/
&IONS
    ion_dynamics="bfgs",
/
&CELL
press=0.0
       cell_dynamics = 'bfgs',
 cell_dofree = '2Dxy'
       cell_factor = 2.0D0,
/
CELL_PARAMETERS alat
   9.172726811  -0.000002833   0.000000000
  -0.000002777   9.172727963   0.000000000
   0.000000000   0.000000000  23.345892000
ATOMIC_SPECIES
   C 12.0107000 C.pbe-mt_fhi.UPF
ATOMIC_POSITIONS crystal
C        0.349642740   0.849539780   0.500000000
C        0.650458315   0.849641907   0.500000000
C        0.849644177   0.650459862   0.500000000
C        0.849537961   0.349644227   0.500000000
C        0.650359407   0.150458961   0.500000000
C        0.349543129   0.150357029   0.500000000
C        0.150354133   0.349540021   0.500000000
C        0.150460137   0.650357212   0.500000000
K_POINTS automatic
  10 10 1 0 0 0


With Regards,

Jyotirmoy Deb

DST-INSPIRE Senior Research Fellow

Department of Physics

Assam University, Silchar

Assam, India-788011

Ph. No: +919435589869

Email: deb.jyotirmoy11 at gmail.com

           jyotirmoy.deb at aus.ac.in
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