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 > https://lists.quantum-espresso.org/mailman/listinfo/users -- 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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