[QE-users] problem whem more than 1000 k-points

[Paolo Giannozzi]

Let me understand: are you saying that there might be a problem with the
so-called "here document" syntax:

pw.x < EOF
long input here
EOF

if the long input is too long? funny

Paolo

On Thu, Aug 20, 2020 at 11:53 AM aritz leonardo liceranzu
<aritz.leonardo at ehu.eus> wrote:

> Dear Fanhao
>
> I have encountered the same problem and the solution is easy. It
> doesn't have anything to do with QE.
>
> Simply create an independent nscf input file that contains the big
> list of kpoints. Do not create the nscf input file within the same job
> submission script using EOF.
>
> Then simply type pw.x < input and it should work.
>
> Best
> Aritz
>
>
>
> Quoting Fanhao Jia <18329030072 at 163.com>:
>
> > Dear developers,
> > I am doing a nscf calculation of GaAs with so many k-points.
> > I can run  the calculation if the number of k-points is 1000, and it
> > is very fast to finish.
> > But when I increase to 12*12*12=1728 k-points, the  program does not
> > really run, there is no output or error.
> > I have increased the nkp in Module/parameter.f90  to 100000,  it
> > doesn't help. Increasing cpus still doesn't help.
> > I have attached my input. If you have any idea, please let me know.
> > Best,
> > Fanhao
> >
> >
> > &control
> >    calculation = 'bands'
> >    pseudo_dir = '../'
> > /
> > &system
> >    ecutwfc = 60.0
> >    ibrav = 0
> >    nat = 2
> >    ntyp = 2
> >    nbnd=16
> > /
> > &electrons
> >    electron_maxstep = 100
> >    conv_thr = 1e-10
> >    diago_full_acc = .true.
> >    diago_david_ndim = 4
> >    mixing_ndim = 8
> >    mixing_mode = 'plain'
> >    diagonalization = 'david'
> >    mixing_beta = 0.7
> > /
> > CELL_PARAMETERS angstrom
> >    0.0 2.82675 2.82675
> >    2.82675 0.0 2.82675
> >    2.82675 2.82675 0.0
> > ATOMIC_SPECIES
> >    Ga 69.723 'Ga.UPF'
> >    As 74.9216 'As.UPF'
> > ATOMIC_POSITIONS crystal
> >    Ga 0.0 0.0 0.0
> >    As 0.25 0.25 0.25
> > K_POINTS crystal
> >   1728
> >   0.000000000   0.000000000  0.000000000  1.0
> >   0.000000000   0.000000000  0.083333333  1.0
> >   0.000000000   0.000000000  0.166666667  1.0
> >   0.000000000   0.000000000  0.250000000  1.0
> >   0.000000000   0.000000000  0.333333333  1.0
> >
> >
> >
> >
> > | |
> > 贾帆豪
> > |
> > |
> > 18329030072 at 163.com
> > |
> > 签名由网易邮箱大师定制
>
>
>
>
> ======================================================
> Aritz Leonardo Liceranzu
> Department of Applied Physics II,
> Faculty of Science and Technology,
> University of the Basque Country (UPV/EHU)
> Bº Sarriena s/n, 48940 Leioa, Spain
>
> Phone: +34-946015338,           Fax: +34-946013500
> Mail: aritz.leonardo at ehu.es     https://aritzleonardo.wordpress.com/
> ======================================================
>
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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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