Dear all,
I'm using gipaw to calculate NMR of a system contain more than 100
atoms, but the first k point haven't been done after more than 40
hours. It's so slow for me.
Here is my input:
&inputgipaw
job = 'nmr'
prefix = 'pw'
tmp_dir = './tmp/'
isolve = 0
conv_threshold=1e-10
iverbosity = 1
q_gipaw = 0.01
spline_ps = .true.
use_nmr_macroscopic_shape = .true.
nmr_macroscopic_shape = 0.5 0.0 0.0 0.0 0.5 0.0 0.0 0.0 0.6667
/
Can anyone figure me out how to improve this?
PS. My computer is 8 core cpu, and gipaw and QE is compiled with intel
mkl lib.
Thanks very much!
Pengju Ren
Dalian Institute of Chemical Physics,
Chinese Academy of Science
