Problems in the k point

[Jinsen]

Hi,

I want to get the band structure of graphene and have tried to use ypp to generate the k-point. First, I get the QE files and p2y -N in save folder. Then, yambo -i -V kpt, and ypp -k k. Thus, I get the k point,

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 <01s> Reduced K-grid points:  38
       ---------- Reduced K-grid ----------
   0.0833333   0.0833333   0.0000000   0.0277778
   0.0833333   0.2500000   0.0000000   0.0277778
   0.0833333   0.4166667   0.0000000   0.0277778
   0.0833333  -0.4166667   0.0000000   0.0277778
   0.0833333  -0.2500000   0.0000000   0.0277778
   0.0833333  -0.0833333   0.0000000   0.0277778
   0.2500000   0.0833333   0.0000000   0.0277778
   0.2500000   0.2500000   0.0000000   0.0277778
   0.2500000   0.4166667   0.0000000   0.0277778
   0.2500000   0.5833333   0.0000000   0.0277778
   0.2500000  -0.2500000   0.0000000   0.0277778
   0.2500000  -0.0833333   0.0000000   0.0277778
   0.4166667   0.0833333   0.0000000   0.0277778
   0.4166667   0.2500000   0.0000000   0.0277778
   0.4166667   0.4166667   0.0000000   0.0277778
   0.4166667   0.5833333   0.0000000   0.0277778
  -0.5833333  -0.2500000   0.0000000   0.0277778
   0.4166667  -0.0833333   0.0000000   0.0277778
   0.1666667   0.1666667   0.0000000   0.0277778
   0.0000000  -0.1666667   0.0000000   0.0277778
   0.1666667   0.3333333   0.0000000   0.0277778
   0.0000000  -0.3333333   0.0000000   0.0277778
   0.1666667   0.5000000   0.0000000   0.0277778
   0.0000000   0.5000000   0.0000000   0.0138889
   0.1666667  -0.3333333   0.0000000   0.0277778
   0.1666667  -0.1666667   0.0000000   0.0277778
   0.1666667   0.0000000   0.0000000   0.0277778
   0.3333333   0.1666667   0.0000000   0.0277778
   0.3333333   0.3333333   0.0000000   0.0277778
   0.3333333   0.5000000   0.0000000   0.0277778
   0.3333333  -0.3333333   0.0000000   0.0277778
   0.3333333  -0.1666667   0.0000000   0.0277778
   0.3333333   0.0000000   0.0000000   0.0277778
   0.5000000   0.1666667   0.0000000   0.0277778
   0.5000000   0.3333333   0.0000000   0.0277778
   0.5000000   0.5000000   0.0000000   0.0138889
   0.5000000   0.0000000   0.0000000   0.0138889
   0.0000000   0.0000000   0.0000000   0.0138889  1
 <01s> [07] Game Over

After that, I paste these k points in the nscf and recalculated them and got a new save file. However, when I try yambo -i -V RL, there is an error:

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 <01s> [01] CPU structure, Files & I/O Directories
 <01s> [02] CORE Variables Setup
 <01s> [02.01] Unit cells
 <01s> [02.02] Symmetries
 <01s> [WARNING]Spatial Inversion not found among the given symmetry list
 <01s> [02.03] RL shells
 <01s> Shells finder |########################################| [100%] --(E) --(X)
 <01s> [02.04] K-grid lattice
 <01s> [02.05] Energies [ev] & Occupations
 <02s> [03] Transferred momenta grid
 <02s> X indexes |                                        | [000%] --(E) --(X)

[ERROR] STOP signal received while in :[03] Transferred momenta grid
[ERROR] Error search for G=G1-G2 !!

After I add

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  0.0000000   0.0000000   0.0000000   0.0138889

as the first k-point in the nscf file, the error disappears but I cannot get the GW input file by yambo -p p -g n -V par. Only get

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#             GPL Version 4.1.1 Revision 112                
#                       MPI Build                           
#               http://www.yambo-code.org                   
#
NLogCPUs=0                   # [PARALLEL] Live-timing CPU`s (0 for all)

Does yambo have some special requirements with the k-point? How to avoid these errors?

Thank you!

Best regards,
Jinsen

[Daniele Varsano]

Dear Jinsen,
Honestly it is not totally clear what do you want to calculate and the step you followed, can you try to explain them better?
You want to calculate band structure of graphene, at GW level right?.

Here you can find an example on how to calculate GW band structure of graphene by using band interpolation:
http://www.yambo-code.org/input_file/ypp/ypp_bands.php
If I/m not wrong you have already tried to use this procedure?
Finally something went wrong?

Can you tell step by step what you want to calculate now and what you did, also including input/report files?

Best,
Daniele