Hi
which version of the code are you using ? In the last version npk is
already set to 40000.
an easy solution could be to split the calculation in 2 or 3 independent
calculations in which you compute a part of the k-points.
It might be a little be awkward to collect the results afterwards it
depends, what you need them for.
Hope this helps - greetings Pietro
On 8/20/20 4:15 AM, Fanhao Jia wrote:
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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