NaN of quasiparticle energies with v-5.2.0

[sdwang]

Dear developers,
I got the GW results recently using Yambo (v-5.2.0), and all the quasiparticle energies are NaN in the output. Attached are the report, log, and output files. (I never met this before:? , and it seems that the HF energies are normal)
Thanks!

Shudong

[Daniele Varsano]

Dear Shudong,
thanks for reporting.

Can you check if NaN already appear in the ndb.pp_fragments* files, or they are produced afterwards?
You can inspect ndb.pp_fragments* files by using the ncdump command of the netcdf library, or reading the netcdf file by using python scripting.

Best,
Daniele

[sdwang]

Dear Daniele,
I dumped the ndb.pp_fregment as below:

Code: Select all

netcdf ndb {
dimensions:
        D_0000000001 = 1 ;
        D_0000000002 = 2 ;
        D_0000002079 = 2079 ;
variables:
        float FREQ_PARS_sec_iq32(D_0000000001) ;
        float FREQ_sec_iq32(D_0000000002, D_0000000002) ;
        float X_Q_32(D_0000000002, D_0000002079, D_0000002079, D_0000000002) ;

// global attributes:
                :_NCProperties = "version=2,netcdf=4.9.0,hdf5=1.12.2" ;
data:

 FREQ_PARS_sec_iq32 = 0.9999999 ;

 FREQ_sec_iq32 =
  1.192093e-07, 0,
  0, 0.9999999 ;

 X_Q_32 =
  -0.3714867, 3.151352e-08,
  0.1860252, 0.1691717,
  0.1867038, -0.1691292,
  0.006388897, -0.0385413,
  0.005320549, 0.03745158,
...

It seems OK.

Best

Shudong

[Daniele Varsano]

Dear Shudong,
not easy to spot the problem. I can see that this is massive calculations (several days).
Can you try to repeat the calculation for the QP only at Gamma point? It should last about 4 hours and let's see if the problem is
reproducible.

Best,
Daniele