NaN in GW numerical calculation
Posted: Sat Nov 19, 2022 6:33 am
Dear developers,
I'm using Yambo 5.1.1 to perform the example of hBN. When I use the GW of PPA approximation : the values of (E-Eo) and Sc(Eo) are NaN for each K-point and each band.
o-gw_PPA.qp:
---------------------------------------------------------------------------------------------------------------------------------------------------------------
# K-point Band Eo [eV] E-Eo [eV] Sc|Eo [eV]
#
7 8 -0.411870 NaN NaN
7 9 3.877799 NaN NaN
---------------------------------------------------------------------------------------------------------------------------------------------------------------
r-gw_PPA_HF_and_locXC_gw0_dyson_em1d_ppa:
---------------------------------------------------------------------------------------------------------------------------------------------------------------
QP [eV] @ K [7] (iku): 0.000000 -0.500000 0.000000
B=8 Eo= -0.41 E= NaN E-Eo= NaN Re(Z)= NaN Im(Z)= NaN nlXC=-19.12909 lXC=-16.10656 So= NaN
B=9 Eo= 3.88 E= NaN E-Eo= NaN Re(Z)= NaN Im(Z)= NaN nlXC= -5.53657 lXC=-10.66983 So= NaN
---------------------------------------------------------------------------------------------------------------------------------------------------------------
There was no error message in the process of software compilation and calculation, and there was no problem when running on the virtual machine given by the official website. The problem of input file can be excluded. Can you give me some advice?
Best,
Zhou
I'm using Yambo 5.1.1 to perform the example of hBN. When I use the GW of PPA approximation : the values of (E-Eo) and Sc(Eo) are NaN for each K-point and each band.
o-gw_PPA.qp:
---------------------------------------------------------------------------------------------------------------------------------------------------------------
# K-point Band Eo [eV] E-Eo [eV] Sc|Eo [eV]
#
7 8 -0.411870 NaN NaN
7 9 3.877799 NaN NaN
---------------------------------------------------------------------------------------------------------------------------------------------------------------
r-gw_PPA_HF_and_locXC_gw0_dyson_em1d_ppa:
---------------------------------------------------------------------------------------------------------------------------------------------------------------
QP [eV] @ K [7] (iku): 0.000000 -0.500000 0.000000
B=8 Eo= -0.41 E= NaN E-Eo= NaN Re(Z)= NaN Im(Z)= NaN nlXC=-19.12909 lXC=-16.10656 So= NaN
B=9 Eo= 3.88 E= NaN E-Eo= NaN Re(Z)= NaN Im(Z)= NaN nlXC= -5.53657 lXC=-10.66983 So= NaN
---------------------------------------------------------------------------------------------------------------------------------------------------------------
There was no error message in the process of software compilation and calculation, and there was no problem when running on the virtual machine given by the official website. The problem of input file can be excluded. Can you give me some advice?
Best,
Zhou