what are the correct GW energies
Posted: Mon Jun 20, 2016 9:44 pm
Hello,
This is probably a very simple answer but here is my question.
When performing a GW calculation, the code outputs a series of information (which includes the GW energies)
starts with --- k = (k-point)
Band E_0 ... ... ... E
for gwcalctyp<10: the last column is E and corresponds to the GW energy
then it describes the bandgap from DFT and then GW
for gwcalctyp>10 after the 1st iteration:
starts with --- k = (k-point)
Band E_lda ... ... E(N)_pert E(N)_diago
during the second tutorial on GW, it says that the last column provides the energy, but the band gap calculated right after this section corresponds to the energies given by E(N)_pert
So what are the updated GW energies(maybe iteration dependent?), the column labeled E(N)_pert or the column E(N)_diago?
I ran 2 calculations to test, one with gwcalctyp=2 and one with gwcalctyp=12,
for =2, the GW energy was labeled with E (as expected)
for =12, the GW energy was contained in E(N)_pert after the 1st iteration.
does this change for the hybrid approach when gwcalctyp=125?
This is probably a very simple answer but here is my question.
When performing a GW calculation, the code outputs a series of information (which includes the GW energies)
starts with --- k = (k-point)
Band E_0 ... ... ... E
for gwcalctyp<10: the last column is E and corresponds to the GW energy
then it describes the bandgap from DFT and then GW
for gwcalctyp>10 after the 1st iteration:
starts with --- k = (k-point)
Band E_lda ... ... E(N)_pert E(N)_diago
during the second tutorial on GW, it says that the last column provides the energy, but the band gap calculated right after this section corresponds to the energies given by E(N)_pert
So what are the updated GW energies(maybe iteration dependent?), the column labeled E(N)_pert or the column E(N)_diago?
I ran 2 calculations to test, one with gwcalctyp=2 and one with gwcalctyp=12,
for =2, the GW energy was labeled with E (as expected)
for =12, the GW energy was contained in E(N)_pert after the 1st iteration.
does this change for the hybrid approach when gwcalctyp=125?