cannot capture all bands for interpolated hexagonal system

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yzunt@yahoo.com
Posts: 5
Joined: Mon Jul 06, 2015 4:36 pm

cannot capture all bands for interpolated hexagonal system

Post by yzunt@yahoo.com » Sat Feb 13, 2016 8:04 am

Dear yambo code users,
Can some bail me out of this problem. I have tried two methods of bands DFT interpolations of hexagonal system using yambo-4.0.2-rev.90 as follows:

1. without noinv=.true. in the input file of QE

2. with noinv=.true. in the input file of QE

The calculation went on smoothly, unfortunately the interpolated DFT bands is not complete ie., it does not captured all the bands to be used for bands structure sketching. Attached is the folder containing the two setup. Please help me out. Thank you

Without noniv=.true.

Code: Select all

#                                                           
#  __  __   ________   ___ __ __    _______   ______        
# /_/\/_/\ /_______/\ /__//_//_/\ /_______/\ /_____/\       
# \ \ \ \ \\::: _  \ \\::\| \| \ \\::: _  \ \\:::_ \ \      
#  \:\_\ \ \\::(_)  \ \\:.      \ \\::(_)  \/_\:\ \ \ \     
#   \::::_\/ \:: __  \ \\:.\-/\  \ \\::  _  \ \\:\ \ \ \    
#     \::\ \  \:.\ \  \ \\. \  \  \ \\::(_)  \ \\:\_\ \ \   
#      \__\/   \__\/\__\/ \__\/ \__\/ \_______\/ \_____\/   
#                                                           
#                                                           
#              GPL Version 4.0.2 Revision 90                
#                    MPI+OpenMP 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=10              # 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|324| 20| 30|
%
%BKpts                       # K points of the bands circuit
0.00000 |0.00000 |0.00000 |
0.33333 |0.33333 |0.00000 |
0.00000 |0.50000 |0.00000 |
0.00000 |0.00000 |0.00000 |
%
Result
  • #
    #
    # Y88b / e e e 888~~\ ,88~-_
    # Y88b / d8b d8b d8b 888 | d888 \
    # Y88b/ /Y88b d888bdY88b 888 _/ 88888 |
    # Y8Y / Y88b / Y88Y Y888b 888 \ 88888 |
    # Y /____Y88b / YY Y888b 888 | Y888 /
    # / / Y88b / Y888b 888__/ `88_-~
    #
    #
    # GPL Version 4.0.2 Revision 90
    # MPI+OpenMP Build
    # http://www.yambo-code.org
    #
    # |k| b20 kx ky kz
    #
    0.000000 -5.990861 0.000000 0.000000 0.000000
    0.02372 -6.07647 0.03333 0.03333 0.00000
    0.04744 -6.22627 0.06667 0.06667 0.00000
    0.07116 -6.38609 0.10000 0.10000 0.00000
    0.09488 -6.48893 0.13333 0.13333 0.00000
    0.118603 -6.582492 0.166665 0.166665 0.000000
    0.142324 -6.695120 0.199998 0.199998 0.000000
    0.166044 -6.825175 0.233331 0.233331 0.000000
    0.189765 -6.919439 0.266664 0.266664 0.000000
    0.213485 -6.947626 0.299997 0.299997 0.000000
    0.237206 -6.959259 0.333330 0.333330 0.000000
    0.273068 -6.951820 0.266664 0.366664 0.000000
    0.308931 -6.922987 0.199998 0.399998 0.000000
    0.344793 -6.806565 0.133332 0.433332 0.000000
    0.38066 -6.69475 0.06667 0.46667 0.00000
    0.416518 -6.658826 0.000000 0.500000 0.000000
    0.446404 -6.652596 0.000000 0.444444 0.000000
    0.476289 -6.634611 0.000000 0.388889 0.000000
    0.506174 -6.604622 0.000000 0.333333 0.000000
    0.536060 -6.563272 0.000000 0.277778 0.000000
    0.565945 -6.503169 0.000000 0.222222 0.000000
    0.595831 -6.361012 0.000000 0.166667 0.000000
    0.625716 -6.212113 0.000000 0.111111 0.000000
    0.65560 -6.06978 0.00000 0.05556 0.00000
    0.685487 -5.990861 0.000000 0.000000 0.000000
    #
    # 02/13/2016 at 14:37 YPP @ zuntu-Inspiron-N5110 [start]
    # 02/13/2016 at 14:37 [end]
    #
    # Timing [Min/Max/Average]: 03s/03s/03s
    #
    # .-Input file : band-DFT.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= 10 # Number of divisions
    # | % INTERPGrid
    # | -1 |-1 |-1 | # Interpolation BZ Grid
    # | %
    # | ShellFac= 20.00000 # The bigger it is a higher number of shells is used
    # | %BKpts # K points of the bands circuit
    # | 0.00000 |0.00000 |0.00000 |
    # | 0.33333 |0.33333 |0.00000 |
    # | 0.00000 |0.50000 |0.00000 |
    # | 0.00000 |0.00000 |0.00000 |
    # | %
withoutInv.tar.gz

With noniv=.true.

Code: Select all

#                                                           
#  __  __   ________   ___ __ __    _______   ______        
# /_/\/_/\ /_______/\ /__//_//_/\ /_______/\ /_____/\       
# \ \ \ \ \\::: _  \ \\::\| \| \ \\::: _  \ \\:::_ \ \      
#  \:\_\ \ \\::(_)  \ \\:.      \ \\::(_)  \/_\:\ \ \ \     
#   \::::_\/ \:: __  \ \\:.\-/\  \ \\::  _  \ \\:\ \ \ \    
#     \::\ \  \:.\ \  \ \\. \  \  \ \\::(_)  \ \\:\_\ \ \   
#      \__\/   \__\/\__\/ \__\/ \__\/ \_______\/ \_____\/   
#                                                           
#                                                           
#              GPL Version 4.0.2 Revision 90                
#                    MPI+OpenMP 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=10                # 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|324|  20|30|
%
%BKpts                       # K points of the bands circuit
0.00 | 0.00 | 0.00 | 			# 	Bands circuit
0.33333333333| 0.333333333 | 0.00 | 	# 	Bands circuit
0.00 | 0.50 | 0.00 | 			# 	Bands circuit
0.00 | 0.00 | 0.00 | 			# 	Bands circuit 
%
Result
  • # __ __ ______ __ __ _______ ______
    # | \ / \ / \ | \ / \| \ / \
    # \$$\ / $$| $$$$$$\| $$\ / $$| $$$$$$$\| $$$$$$\
    # \$$\/ $$ | $$__| $$| $$$\ / $$$| $$__/ $$| $$ | $$
    # \$$ $$ | $$ $$| $$$$\ $$$$| $$ $$| $$ | $$
    # \$$$$ | $$$$$$$$| $$\$$ $$ $$| $$$$$$$\| $$ | $$
    # | $$ | $$ | $$| $$ \$$$| $$| $$__/ $$| $$__/ $$
    # | $$ | $$ | $$| $$ \$ | $$| $$ $$ \$$ $$
    # \$$ \$$ \$$ \$$ \$$ \$$$$$$$ \$$$$$$
    #
    # GPL Version 4.0.2 Revision 90
    # MPI+OpenMP Build
    # http://www.yambo-code.org
    #
    # |k| b20 kx ky kz
    #
    0.000000 -5.990747 0.000000 0.000000 0.000000
    0.02372 -6.07649 0.03333 0.03333 0.00000
    0.04744 -6.22642 0.06667 0.06667 0.00000
    0.07116 -6.38613 0.10000 0.10000 0.00000
    0.09488 -6.48884 0.13333 0.13333 0.00000
    0.118604 -6.582479 0.166667 0.166667 0.000000
    0.142325 -6.695106 0.200000 0.200000 0.000000
    0.166046 -6.825174 0.233333 0.233333 0.000000
    0.189767 -6.919458 0.266667 0.266667 0.000000
    0.213487 -6.947635 0.300000 0.300000 0.000000
    0.237208 -6.959147 0.333333 0.333333 0.000000
    0.273071 -6.951749 0.266667 0.366667 0.000000
    0.308933 -6.923084 0.200000 0.400000 0.000000
    0.344796 -6.806863 0.133333 0.433333 0.000000
    0.38066 -6.69506 0.06667 0.46667 0.00000
    0.416521 -6.659158 0.000000 0.500000 0.000000
    0.446406 -6.652924 0.000000 0.444444 0.000000
    0.476292 -6.634932 0.000000 0.388889 0.000000
    0.506177 -6.604913 0.000000 0.333333 0.000000
    0.536063 -6.563517 0.000000 0.277778 0.000000
    0.565948 -6.503157 0.000000 0.222222 0.000000
    0.595833 -6.361007 0.000000 0.166667 0.000000
    0.625719 -6.212089 0.000000 0.111111 0.000000
    0.65560 -6.06972 0.00000 0.05556 0.00000
    0.685490 -5.990747 0.000000 0.000000 0.000000
    #
    # 02/13/2016 at 14:14 YPP @ zuntu-Inspiron-N5110 [start]
    # 02/13/2016 at 14:14 [end]
    #
    # Timing [Min/Max/Average]: 03s/03s/03s
    #
    # .-Input file : band-DFT.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= 10 # Number of divisions
    # | % INTERPGrid
    # | -1 |-1 |-1 | # Interpolation BZ Grid
    # | %
    # | ShellFac= 20.00000 # The bigger it is a higher number of shells is used
    # | %BKpts # K points of the bands circuit
    # | 0.00000 |0.00000 |0.00000 |
    # | 0.33333 |0.33333 |0.00000 |
    # | 0.00000 |0.50000 |0.00000 |
    # | 0.00000 |0.00000 |0.00000 |
    # | %
withInv.tar.gz
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Yusuf Zuntu
PhD Candidate
School of Physics
Universiti Sains Malaysia
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Daniele Varsano
Posts: 4198
Joined: Tue Mar 17, 2009 2:23 pm
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Re: cannot capture all bands for interpolated hexagonal syst

Post by Daniele Varsano » Sun Feb 14, 2016 2:29 pm

Dear Yusufu,
thanks for posting it.
I think I've reproduced your problem. I'll inspect it as soon as I find the time and promptly let you know how to fix it.
Best,
Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
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yzunt@yahoo.com
Posts: 5
Joined: Mon Jul 06, 2015 4:36 pm

Re: cannot capture all bands for interpolated hexagonal syst

Post by yzunt@yahoo.com » Mon Feb 15, 2016 6:37 am

Dear Daniele,

Noted. Thank you for your quick response.
Yusuf Zuntu
PhD Candidate
School of Physics
Universiti Sains Malaysia
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User avatar
Daniele Varsano
Posts: 4198
Joined: Tue Mar 17, 2009 2:23 pm
Contact:
Contact Daniele Varsano

Re: cannot capture all bands for interpolated hexagonal syst

Post by Daniele Varsano » Mon Feb 15, 2016 11:24 am

Dear Yususf,
there was indeed a small bug that has been fixed.
You can just take the bug-fixed version by typing:

Code: Select all

>svn update
Otherwise if you downloaded the source using the tar-ball you can apply the patch attached.
In the ypp directory just type:

Code: Select all

patch < patch.txt
Best,
Daniele
You do not have the required permissions to view the files attached to this post.
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
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yzunt@yahoo.com
Posts: 5
Joined: Mon Jul 06, 2015 4:36 pm

Re: cannot capture all bands for interpolated hexagonal syst

Post by yzunt@yahoo.com » Wed Feb 24, 2016 12:15 pm

Hi Daniele

Thank you for your kind response. Sorry I do not understand the second option of correcting the bug. Does that mean, I have to recompile the code again. am still yet to get the correct bands range for plotting. The last band stops at -5.9... My expectation is that the bands should have both positive and negative values after interpolation.

Thank you
Yusuf Zuntu
PhD Candidate
School of Physics
Universiti Sains Malaysia
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yzunt@yahoo.com
Posts: 5
Joined: Mon Jul 06, 2015 4:36 pm

Re: cannot capture all bands for interpolated hexagonal syst

Post by yzunt@yahoo.com » Wed Feb 24, 2016 1:19 pm

Hi Daniele

I have recompile the code and following your second instruction, the bug now fixed. Thank you so much
Yusuf Zuntu
PhD Candidate
School of Physics
Universiti Sains Malaysia
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