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

[aritz leonardo liceranzu]

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/
======================================================