Re: [QE-users] Error in nscf calculation

Pietro Delugas Sat, 15 Sep 2018 10:59:12 -0700

Hello

startingpot for nscf calculation should be set to 'file' or just left unspecified

Il 15 set 2018 7:59 PM, Mirwaiz Rahaman <mir....@gmail.com> ha scritto:

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

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Re: [QE-users] Error in nscf calculation

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