Ypp error when generate modify quasi-particle databases for spin polarized system
Posted: Sat Sep 04, 2021 1:23 am
Dear developers,
It seems that we can use "ypp -q g" to generate modify quasi-particle databases "ndb.QP" from ypp input. After running "ypp -q g", the code (yambo version 4.5.x / 5.0.x) can successfully generate a "ypp.in" file with correct QP corrections value as o.qp file.
However, for spin polarized system, when I run "ypp -F ypp.in" with the same information it read in to overwrite the ndb.QP data file, it always stop with error information "Duplicated quasi-particle index found". So I checked the ypp/qp/QP_DBs_create_and_modify.F file and find the line "if(QP_done(ib,ib,ik,is)) call error("Duplicated quasi-particle index found")" related to this error. Also, if I comment this line ypp can go through the overwrite step and generate a new ndb.QP file in "SAVE" folder, but that ndb.QP file is much larger than the original file and can't read by yambo during GW/BSE step. I think this is an error related to "n_sp_pol" setings for spin polarized system. Do you have any advice for how to correct this issue? Thanks!
Best, Chunhao
It seems that we can use "ypp -q g" to generate modify quasi-particle databases "ndb.QP" from ypp input. After running "ypp -q g", the code (yambo version 4.5.x / 5.0.x) can successfully generate a "ypp.in" file with correct QP corrections value as o.qp file.
However, for spin polarized system, when I run "ypp -F ypp.in" with the same information it read in to overwrite the ndb.QP data file, it always stop with error information "Duplicated quasi-particle index found". So I checked the ypp/qp/QP_DBs_create_and_modify.F file and find the line "if(QP_done(ib,ib,ik,is)) call error("Duplicated quasi-particle index found")" related to this error. Also, if I comment this line ypp can go through the overwrite step and generate a new ndb.QP file in "SAVE" folder, but that ndb.QP file is much larger than the original file and can't read by yambo during GW/BSE step. I think this is an error related to "n_sp_pol" setings for spin polarized system. Do you have any advice for how to correct this issue? Thanks!
Best, Chunhao