Interpolation neighbours
Posted: Sun Aug 11, 2013 2:50 pm
Hello Developers
We have a few questions related to interpolation of QP energies when doing a BSE calculation.
We have calculated Dos and Band structure with GfnQPdb= "E < ./SAVE/ndb.QP" and GfnQP_N=1 (GfnQPdb= "E < ./SAVE/ndb.QP" and GfnQP_N= 2). We send output for you.We have calculated DFT (quantum espersso) with 18*18*1 k-point and the GW runlevel have converged with input file (We send for you).
1-Should fnQP_N be converged in GW and BSE and Dos and Bandstructure? fnQP_N=1 or fnQP_N=2 or other number?
2-What's the meaning of fnQP_N for k-points? (It is the k-points is doubled to 36*36*1)
Best
We have a few questions related to interpolation of QP energies when doing a BSE calculation.
We have calculated Dos and Band structure with GfnQPdb= "E < ./SAVE/ndb.QP" and GfnQP_N=1 (GfnQPdb= "E < ./SAVE/ndb.QP" and GfnQP_N= 2). We send output for you.We have calculated DFT (quantum espersso) with 18*18*1 k-point and the GW runlevel have converged with input file (We send for you).
1-Should fnQP_N be converged in GW and BSE and Dos and Bandstructure? fnQP_N=1 or fnQP_N=2 or other number?
2-What's the meaning of fnQP_N for k-points? (It is the k-points is doubled to 36*36*1)
Best