ndb.QP not read

[xjxiao]

Dear all,
I set KfnQPdb= "E<./480b_15Ry_bse/ndb.QP", but why is the ndb.QP file not being read during the BSE calculation?
Thanks!
Xiao

[Daniele Varsano]

Dear Xiangjun,

1) try to put spaces between the "<" sign in the keyword:

Code: Select all

KfnQPdb= "E < GW_QP_database/ndb.QP"   

2) Include at least one occupied and one unoccupied band in the kernel, at moment you are including only metallic bands.


Best,

Daniele

[xjxiao]

Dear Daniele,

1) try to put spaces between the "<" sign in the keyword:

Code: Select all

KfnQPdb= "E < GW_QP_database/ndb.QP"   

Thanks a lot for your help! I found that after modifying the path to KfnQPdb= "E < GW_QP_database/ndb.QP", the ndb.QP file was successfully read.

2) Include at least one occupied and one unoccupied band in the kernel, at moment you are including only metallic bands.

Currently, the bands under consideration are metallic in PBE calculations but develop a bandgap after GW corrections. Is it necessary to include additional bands in the calculation? What is the physical significance of this requirement?
Best,
Xiao

[Daniele Varsano]

Dear Xiao,

if the system develops a gap then it should be ok.
Best,
Daniele