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 <[email protected]>:
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
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贾帆豪
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[email protected]
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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: [email protected] https://aritzleonardo.wordpress.com/
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