[QE-users] error in scf calculation

[Paolo Giannozzi]

Your run requires something like 36 Gb RAM. Are you sure you have enough
memory?

Paolo

On Tue, Sep 18, 2018 at 11:00 PM, Mirwaiz Rahaman <mir.rbc at gmail.com> wrote:

> 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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>



-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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