Plotting GW bandstructure

[HIMANIM]

Dear Sir,
I am trying to plot the GW band structure of MoS2 but not getting the correct plot. I have plotted the first column vs sum of 3rd and 4th column. I am attaching my results and graph. Please suggest what I am doing wrong?

Regards,
Himani Mishra
Research Scholar
IIIT Allahabad

[amolina]

Dear Himani,
from your plot it seems you are not calculating the GW correction for enough states (or you are calculating states which are far from the bandgap). In the report file you can check the which are the states around the bandgap.
You should set in the variable QPkrange the bands you want to calculate (usually around the gap).
Cheers,
Alejandro.

[Daniele Varsano]

Dear Himani,

let me add that if you want the band structure on a particular path you will probably need to interpolate it (e.g. using ypp utility), as the GW corrections are calculated
on specific K/band points (QPkrange as indicated by Alejandro).

Best,

Daniele

[HIMANIM]

Dear Sir,

I have done GW calculations for all the 100 bands. Now while interpolating the band structure on required k points I am getting this error:
__ __ _______ __ __ _______ _______
| | | || _ || |_| || _ || |
| |_| || |_| || || |_| || _ |
| || || || || | | |
|_ _|| || || _ | | |_| |
| | | _ || ||_|| || |_| || |
|___| |__| |__||_| |_||_______||_______|


<---> [01] CPU structure, Files & I/O Directories
<---> [02] Y(ambo) P(ost)/(re) P(rocessor)
<---> [03] Core DB
<---> :: Electrons : 52.00000
<---> :: Temperature [ev]: 0.000000
<---> :: Lattice factors [a.u.]: 5.97229 5.17216 23.23418
<---> :: K points : 116
<---> :: Bands : 100
<---> :: Symmetries : 12
<---> :: RL vectors : 15957
<---> [04] K-point grid
<---> :: Q-points (IBZ): 116
<---> :: X K-points (IBZ): 116
<---> [05] CORE Variables Setup
<---> [05.01] Unit cells
<---> [05.02] Symmetries
<---> [05.03] RL shells
<---> [05.04] K-grid lattice
<---> [05.05] Energies [ev] & Occupations
<---> [06] Interpolation tool
<---> Number of K-points in the circuit : 4
<---> [INTERPOLATION] Number of shells: 1755
<---> [INTERPOLATION] Errors: Max, Avg, Avg_rel = 5.13195992E-05 2.21947653E-06 4.27012446E-06
<---> Spinor-factor | | [000%] --(E) --( <03s> Spinor-factor |########################################| [100%] 02s(E) 02s(X)
<06s> Magn-factor |########################################| [100%] 02s(E) 02s(X)
<06s> [SPN] Kpts covered exactly [o/o]: 9.722222
<06s> [Interpolate] Nighbours : 1
<06s> [Interpolate] Kpts covered [o/o]: 90.27778
<06s> [SPN] Kpts covered exactly [o/o]: 9.722222
<06s> [Interpolate] Nighbours : 1
<06s> [Interpolate] Kpts covered [o/o]: 90.27778
<06s> [MAG] Kpts covered exactly [o/o]: 9.722222
<06s> [Interpolate] Nighbours : 1
<06s> [Interpolate] Kpts covered [o/o]: 90.27778
<06s> [MAG] Kpts covered exactly [o/o]: 9.722222
<06s> [Interpolate] Nighbours : 1
<06s> [Interpolate] Kpts covered [o/o]: 90.27778
<06s> [MAG] Kpts covered exactly [o/o]: 9.722222
<06s> [Interpolate] Nighbours : 1
<06s> [Interpolate] Kpts covered [o/o]: 90.27778At line 614 of file mod_com.f90
Fortran runtime error: End of record

This is the ypp.in file:
#
# ____ ____ _ ____ ____ ______ ___
# |_ _||_ _| / \ |_ \ / _||_ _ \ ." `.
# \ \ / / / _ \ | \/ | | |_) | / .-. \
# \ \/ / / ___ \ | |\ /| | | __". | | | |
# _| |_ _/ / \ \_ _| |_\/_| |_ _| |__) |\ `-" /
# |______||____| |____||_____||_____||_______/ `.___."
#
#
#
# GPL Version 4.1.2 Revision 120
# Serial Build
# http://www.yambo-code.org
#
electrons # [R] Electrons (and holes)
bnds # [R] Bands
cooIn= "rlu" # Points coordinates (in) cc/rlu/iku/alat
% BKpts
0.00 | 0.00 | 0.00 | # Bands circuit
0.50 | 0.00 | 0.00 | # Bands circuit
0.33333333333| 0.333333333 | 0.00 | # Bands circuit
0.00 | 0.00 | 0.00 | # Bands circuit
%
BANDS_steps=30 # Number of divisions
% INTERPGrid
-1 |-1 |-1 | # Interpolation BZ Grid
%
ShellFac= 20.00000 # The bigger it is a higher number of shells is used
%QPkrange # generalized Kpoint/Band indices
1|116| 1|20|
%

Can you please help me rectify this error?

[Daniele Varsano]

Dear Himanim,
please first let me ask you to add your full name and affiliation in your signature, this is a rule of the forum. You can do once for all adding it in your user profile.

I think the problem here is you asking for too many bands and consequently breaking the output format.
Try to reduce the number of bands, asking for the bands around the Fermi level. If you need also deep states you can ask for the in a separate calculation.
Please note that according to our input you are interpolating Kohn-Sahm band structure without including GW correction.
In order to include GW correction you need to add the keyword:

Code: Select all

 GfnQPdb= "E < SAVE/ndb.QP"

in your input, if the ndb.QP is on the SAVE directory, otherwise specify the correct directory.

Best,

Daniele