[QE-users] error in scf calculation

[Mirwaiz Rahaman]

Hi,
I am trying to calculate scf of InAs monolayer slab but getting the
following error
"     Self-consistent Calculation

     iteration #  1     ecut=    48.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  3.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  6.54E-04,  avg # of iterations =  3.0
-------------------------------------------------------
Primary job  terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.
-------------------------------------------------------

the input file is
&CONTROL
    calculation  = "scf"
    max_seconds  =  8.64000e+04
    prefix       = 'InAs.mono1.final',
    pseudo_dir   = ' /home/abinitio/qe-6.1.0/pseudo',
    outdir       = '/home/abinitio/output/',
    forc_conv_thr =  1.00000e-03
    restart_mode = "from_scratch"
    verbosity    = 'high'

/

&SYSTEM
    a           =  1.73165e+01
    c           =  2.54388e+01
    degauss     =  1.00000e-02
    ecutrho     =  5.00000e+02
    ecutwfc     =  4.80000e+01
    ibrav       = 4
    nat         = 32
    ntyp        = 2
    occupations = 'smearing' ,
    degauss = 1.0d-4 ,
    smearing = 'marzari-vanderbilt' ,
/

&ELECTRONS
    conv_thr         =  1.00000e-06
    electron_maxstep = 200
    mixing_beta      =  7.00000e-01
    startingpot      = "atomic"
    startingwfc      = "atomic+random"
/


K_POINTS {automatic}
5 5 1 0 0 0



ATOMIC_SPECIES
In    114.81800  In.pbesol-dn-rrkjus_psl.0.2.2.UPF
As     74.92160  As.pbesol-n-rrkjus_psl.0.2.UPF

ATOMIC_POSITIONS (angstrom)
In      -0.000000000   0.000000000  12.928035188
In       4.329128452   0.000026959  12.928020416
In       2.164587475   3.749121742  12.928020416
In       6.493652064   3.749112294  12.928014541
As       2.164562000   1.249710000  12.277580000    0   0   0
As       6.493683000   1.249710000  12.277580000    0   0   0
As       0.000000000   4.998840000  12.277581000    0   0   0
As       4.329123000   4.998839000  12.277580000    0   0   0
In      -4.329133701   7.498253822  12.927961204
In       0.000000000   7.498270843  12.928019464
In      -2.164552208  11.247385078  12.928019464
In       2.164552208  11.247385078  12.928019464
As      -2.164561000   8.747971000  12.277580000    0   0   0
As       2.164561000   8.747971000  12.277580000    0   0   0
As      -4.329123000  12.497100000  12.277581000    0   0   0
As       0.000000000  12.497100000  12.277580000    0   0   0
In       8.658245000   0.000012357  12.927961204
In      12.987362548   0.000026959  12.928020416
In      10.822837936   3.749112294  12.928014541
In      15.151902525   3.749121742  12.928020416
As      10.822807000   1.249710000  12.277580000    0   0   0
As      15.151928000   1.249710000  12.277580000    0   0   0
As       8.658245000   4.998840000  12.277581000    0   0   0
As      12.987368000   4.998839000  12.277580000    0   0   0
In       4.329133701   7.498253822  12.927961204
In       8.658245000   7.498296413  12.928014541
In       6.493704023  11.247372299  12.928020416
In      10.822785977  11.247372299  12.928020416
As       6.493685000   8.747971000  12.277580000    0   0   0
As      10.822806000   8.747971000  12.277580000    0   0   0
As       4.329123000  12.497100000  12.277581000    0   0   0
As       8.658245000  12.497100000  12.277580000    0   0   0
-------------------------------------------------end-------------------------------------------------------------------
this input generates output only in K_POINTS {gamma} condition. Whenever I
change the K_POINTS to automatic, the above error appers. Kindly help.


-- 
*Mirwaiz Rahaman*
*Semiconductor Lab*
*Materials Science Centre*
*IIT Kharagpur*
*West Bengal- 721302*
*India*
*mob:- +91-9038537914*
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