[QE-users] Error in nscf calculation

[Mirwaiz Rahaman]

Hi.
I am trying to run nscf calculation of InAs monolayer slab but it is
showing that "
     Error in routine c_bands (1):
     too many bands are not converged"
Here is my input file for nscf
&CONTROL
    calculation  = "nscf"
    max_seconds  =  8.64000e+04
    prefix       = 'InAs.fixed.mono',
    pseudo_dir   = ' /home/abinitio/qe-6.1.0/pseudo',
    outdir       = '/home/abinitio/output/',
    restart_mode = "from_scratch"

/

&SYSTEM
    a           =  1.74839e+01
    c           =  2.08922e+01
    degauss     =  1.00000e-02
    ecutrho     =  3.00000e+02
    ecutwfc     =  3.00000e+01
    ibrav       = 4
    nat         = 32
    nbnd        = 52
    ntyp        = 2
    occupations = "fixed"
    smearing    = "gaussian"

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

/

K_POINTS {automatic}
 12  12  12  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     -2.185482   3.785367  10.892219
In      2.185482   3.785367  10.892219
In      0.000000   0.000000  10.892219
In      4.370965   0.000000  10.892219
As      2.185482   1.261789  10.000000  0 0 0
As      6.556447   1.261789  10.000000  0 0 0
As      0.000000   5.047155  10.000000  0 0 0
As      4.370965   5.047155  10.000000  0 0 0
In     -6.556447  11.356100  10.892219
In     -2.185482  11.356100  10.892219
In     -4.370965   7.570733  10.892219
In      0.000000   7.570733  10.892219
As     -2.185482   8.832522  10.000000  0 0 0
As      2.185482   8.832522  10.000000  0 0 0
As     -4.370965  12.617889  10.000000  0 0 0
As      0.000000  12.617889  10.000000  0 0 0
In      6.556447   3.785367  10.892219
In     10.927412   3.785367  10.892219
In      8.741930   0.000000  10.892219
In     13.112895   0.000000  10.892219
As     10.927412   1.261789  10.000000  0 0 0
As     15.298377   1.261789  10.000000  0 0 0
As      8.741930   5.047155  10.000000  0 0 0
As     13.112895   5.047155  10.000000  0 0 0
In      2.185482  11.356100  10.892219
In      6.556447  11.356100  10.892219
In      4.370965   7.570733  10.892219
In      8.741930   7.570733  10.892219
As      6.556447   8.832522  10.000000  0 0 0
As     10.927412   8.832522  10.000000  0 0 0
As      4.370965  12.617889  10.000000  0 0 0
As      8.741930  12.617889  10.000000  0 0 0
------------------------------------------------------------------end-------------------------------------------
the output file ends with the following message
" Band Structure Calculation
     Davidson diagonalization with overlap

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine c_bands (1):
     too many bands are not converged
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ..."

kindly help
-- 
*Mirwaiz Rahaman*
*Semiconductor Lab*
*Materials Science Centre*
*IIT Kharagpur*
*W.B. 721302*
*mob:- 9038537914*
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20180915/13ac60e6/attachment.html>