quasi particle bandstructure

[HIMANIM]

Dear sir,

I have first calculated GW kohn sham band structure and after that I have calculated the quasi particle band structure by giving "GfnQPdb= "E < gw_out/ndb.QP"" in the input file. Now I want to interpolate this bandstructure along some symmetry points.
while interpolation I used following command
./ypp -s b -V qp
and here also changed the GfnQPdb from "none" to "E < gw_out/ndb.QP".
It is running perfectly without any errors but I am getting blank output file. Please tell me whether my method is correct or not?

o-qp.bands_interpolated:

#
# /$$ /$$ /$$$$$$ /$$ /$$ /$$$$$$$ /$$$$$$
# | $$ /$$//$$__ $$| $$$ /$$$| $$__ $$ /$$__ $$
# \ $$ /$$/| $$ \ $$| $$$$ /$$$$| $$ \ $$| $$ \ $$
# \ $$$$/ | $$$$$$$$| $$ $$/$$ $$| $$$$$$$ | $$ | $$
# \ $$/ | $$__ $$| $$ $$$| $$| $$__ $$| $$ | $$
# | $$ | $$ | $$| $$\ $ | $$| $$ \ $$| $$ | $$
# | $$ | $$ | $$| $$ \/ | $$| $$$$$$$/| $$$$$$/
# |__/ |__/ |__/|__/ |__/|_______/ \______/
#
# GPL Version 4.1.2 Revision 120
# Serial Build
# http://www.yambo-code.org
#
#
# 02/04/2017 at 12:34 YPP @ sitangshu-Veriton-M200-H81 [start]
# 02/04/2017 at 12:34 [end]
#
# Timing [Min/Max/Average]: 04s/04s/04s
#
# .-Input file : ypp.in
# | electrons # [R] Electrons (and holes)
# | bnds # [R] Bands
# | BoseTemp= 0.000000 eV # Bosonic Temperature
# | cooIn= "rlu" # Points coordinates (in) cc/rlu/iku/alat
# | BANDS_steps= 20 # Number of divisions
# | % INTERPGrid
# | -1 |-1 |-1 | # Interpolation BZ Grid
# | %
# | ShellFac= 20.00000 # The bigger it is a higher number of shells is used
# | GfnQPdb= "E < gw_out/ndb.QP" # [EXTQP G] Database
# | %BKpts # K points of the bands circuit
# | 0.00000 |0.00000 |0.00000 |
# | 0.50000 |0.00000 |0.00000 |
# | 0.33333 |0.33333 |0.00000 |
# | 0.00000 |0.00000 |0.00000 |
# | %

Regards,
HIMANI MISHRA
Research Scholar
IIIT Allahabad India

[Daniele Varsano]

Dear Himani,
from the mirror of your input present at the bottom of the output, it seems that the variable QPkrange was not present
in the input or it was not read correctly.
Check if it is present and it is correctly spelled:

Code: Select all

%QPkrange                    #  generalized Kpoint/Band indices
  kmin | kmax|  bmin| bmax|
%

Best,
Daniele

[HIMANIM]

Dear sir,

QPkrange is defined in the script with correct spelling. Still there is no output.

Regards,
Himani Mishra
Research Scholar
IIIT Allahabad

[Daniele Varsano]

Dear Himami,

if you do not post input/reports/logs and any other useful information it is very hard to help you.

Best,

Daniele

[HIMANIM]

Dear sir,

This is the ypp.in file generated through command ./ypp -s b -V qp

#
# /$$ /$$ /$$$$$$ /$$ /$$ /$$$$$$$ /$$$$$$
# | $$ /$$//$$__ $$| $$$ /$$$| $$__ $$ /$$__ $$
# \ $$ /$$/| $$ \ $$| $$$$ /$$$$| $$ \ $$| $$ \ $$
# \ $$$$/ | $$$$$$$$| $$ $$/$$ $$| $$$$$$$ | $$ | $$
# \ $$/ | $$__ $$| $$ $$$| $$| $$__ $$| $$ | $$
# | $$ | $$ | $$| $$\ $ | $$| $$ \ $$| $$ | $$
# | $$ | $$ | $$| $$ \/ | $$| $$$$$$$/| $$$$$$/
# |__/ |__/ |__/|__/ |__/|_______/ \______/
#
# 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
BANDS_steps=20 # Number of divisions
% INTERPGrid
-1 |-1 |-1 | # Interpolation BZ Grid
%
ShellFac= 20.00000 # The bigger it is a higher number of shells is used
GfnQPdb= "E < gw_out/ndb.QP" # [EXTQP G] Database
GfnQP_N= 1 # [EXTQP G] Interpolation neighbours
% GfnQP_E
0.000000 | 1.000000 | 1.000000 | # [EXTQP G] E parameters (c/v) eV|adim|adim
%
GfnQP_Z= ( 1.000000 , 0.000000 ) # [EXTQP G] Z factor (c/v)
GfnQP_Wv_E= 0.000000 eV # [EXTQP G] W Energy reference (valence)
% GfnQP_Wv
0.00 | 0.00 | 0.00 | # [EXTQP G] W parameters (valence) eV| eV|eV^-1
%
GfnQP_Wc_E= 0.000000 eV # [EXTQP G] W Energy reference (conduction)
% GfnQP_Wc
0.00 | 0.00 | 0.00 | # [EXTQP G] W parameters (conduction) eV| eV|eV^-1
%
%QPkrange # generalized Kpoint/Band indices
1|116| 45|46|
%
% 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
%

And this the output in the o-bands.interpolated file:

__ __ ______ __ __ _______ ______
# | \ / \ / \ | \ / \| \ / \
# \$$\ / $$| $$$$$$\| $$\ / $$| $$$$$$$\| $$$$$$\
# \$$\/ $$ | $$__| $$| $$$\ / $$$| $$__/ $$| $$ | $$
# \$$ $$ | $$ $$| $$$$\ $$$$| $$ $$| $$ | $$
# \$$$$ | $$$$$$$$| $$\$$ $$ $$| $$$$$$$\| $$ | $$
# | $$ | $$ | $$| $$ \$$$| $$| $$__/ $$| $$__/ $$
# | $$ | $$ | $$| $$ \$ | $$| $$ $$ \$$ $$
# \$$ \$$ \$$ \$$ \$$ \$$$$$$$ \$$$$$$
#
# GPL Version 4.1.2 Revision 120
# Serial Build
# http://www.yambo-code.org
#
#
# 02/06/2017 at 15:44 YPP @ sitangshu-Veriton-M200-H81 [start]
# 02/06/2017 at 15:44 [end]
#
# Timing [Min/Max/Average]: 05s/05s/05s
#
# .-Input file : ypp.in
# | electrons # [R] Electrons (and holes)
# | bnds # [R] Bands
# | BoseTemp= 0.000000 eV # Bosonic Temperature
# | cooIn= "rlu" # Points coordinates (in) cc/rlu/iku/alat
# | BANDS_steps= 20 # Number of divisions
# | % INTERPGrid
# | -1 |-1 |-1 | # Interpolation BZ Grid
# | %
# | ShellFac= 20.00000 # The bigger it is a higher number of shells is used
# | GfnQPdb= "E < gw_out/ndb.QP" # [EXTQP G] Database
# | %BKpts # K points of the bands circuit
# | 0.00000 |0.00000 |0.00000 |
# | 0.50000 |0.00000 |0.00000 |
# | 0.33333 |0.33333 |0.00000 |
# | 0.00000 |0.00000 |0.00000 |
# | %


Regards,
Himani Mishra
Research Scholar
IIIT Allahabad

[Daniele Varsano]

Dear Himani,
can you please upload your files instead of copy/paste?
You know, there could be hidden characters etc..
Please upload also the report file of your yambo calculation.
Just a test you can do, could you remove the -V qp, and see what happen running an interpolation of the KS structure (no qp)?

Daniele

[HIMANIM]

Dear sir,

I am trying to attach the input and output files abut it is showing extension not allowed. If I will only use ./ypp -s b will my qp corrections will be included in the band structure?

Regards,
Himani Mishra
Research Scholar
IIIT Allahabad

[HIMANIM]

Dear sir,

./ypp -s b is generating results but i am not sure whether it is interpolating the quasi particle band structure or only the kohn sham band structure.
Can you please help me with this?

Regards,
Himani Mishra
Research Scholar
IIIT Allahabad

[Daniele Varsano]

I am trying to attach the input and output files abut it is showing extension not allowed.

In genreal just rename them as .txt or zip it.

If I will only use ./ypp -s b will my qp corrections will be included in the band structure?

No, it is just to understand what is going wrong.
Anyway you can generate the input with ./ypp -s b and add by gand GfnQPdb= "E < gw_out/ndb.QP" ingngoring all the rest,
this will include qp corrections.

Daniele

[HIMANIM]

Dear sir,

Thank you so much.
I got the desired result.

Regards,
Himani Mishra
Research scholar
IIIT Allahabad