Dear Pengju, on possibility is to use pools, in order to distribute k-points on more CPUs. I always set iverbosity=1 to see some output as the calculation is running (I suffer of empty-output-phobia).
To get an idea of the computational cost: I have calculated a complicated silicate mineral with 88 atoms in the unit cell. 4 special k-points. The calculation took 1 day on 16 CPUs. Davide On 01/-10/-28163 08:59 PM, Ren PJ wrote: > 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 = > conv_threshold -10 > iverbosity = > q_gipaw = .01 > spline_ps =true. > use_nmr_macroscopic_shape =true. > nmr_macroscopic_shape =.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 >