Yes I think so. It was a while ago and I remember that it drove me
crazy. Pw.x would start normally but it would stop without crashing,
like waiting for input. I remember that I fixed it as I have
explained. By the way, it also happened to me that the problem would
show only if I exceeded a list with more than 1000 points.
Quoting Paolo Giannozzi <p.gianno...@gmail.com>:
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.leona...@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 <18329030...@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
> |
> |
> 18329030...@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.leona...@ehu.es https://aritzleonardo.wordpress.com/
======================================================
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list users@lists.quantum-espresso.org
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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
======================================================
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.leona...@ehu.es https://aritzleonardo.wordpress.com/
======================================================
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
