[QE-users] ph.x calculation with DPT+U

[LEUNG Clarence]

Dear QEusers,

Recently, I do ph.x calculation with DPT+U in QE6.6. However, it is very very slow. The output file running for four days as follows:

     Atomic wfc used for the projector on the Hubbard manifold are NOT orthogonalized

     Calculating the dnsbare matrix...

     Calculating the dnsorth_cart matrix...

     Alpha used in Ewald sum =   2.8000

     Calculating the d2ns_bare matrix. It might take a while!
     k point #     1   out of     2

The specification of my server is two nodes with 64 cores (Xeon e5) and 512G RAMs. My system consists of 80 atoms, and the input files of ph.x si as follows:

&INPUTPH
  outdir='',
  prefix='',
  tr2_ph = 1d-12,
  ldisp = .true. ,
  fildyn ='' ,
  epsil=.false.,
  trans=.true.,
  nq1 = 1 ,
  nq2 = 1 ,
  nq3 = 1 ,
  nat_todo = 1,
  alpha_mix(1) = 0.07,
/
79

It is very slow, it is normal? It is very appreciated that give me some advices.

Best regards,
LIANG
Postdoc
City University of Hong Kong
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