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NaN of quasiparticle energies with v-5.2.0
Posted: Thu Aug 03, 2023 4:37 am
by 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
Re: NaN of quasiparticle energies with v-5.2.0
Posted: Thu Aug 24, 2023 9:59 am
by 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
Re: NaN of quasiparticle energies with v-5.2.0
Posted: Thu Aug 24, 2023 10:13 am
by 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
Re: NaN of quasiparticle energies with v-5.2.0
Posted: Mon Aug 28, 2023 10:03 am
by 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