Post processing to calculate the GW band structure using yambo 4.5.1 interface with quantum espresso

[Jaspreet Singh]

I have calculated the optical properties using GW+BSE method with yambo code interfaced with quantum espresso. However when I tried to plot the GW band structure, I get the following error regarding netcdf when I run the ypp command:
[ERROR] STOP signal received while in :[06.04] Wavefunctions
[ERROR] File ./FixSymm/SAVE/nbd.qp; Variable QP_kpoints NetCDF: Variable not found.
Please help me to resolve this issue.

Regards
Jaspreet Singh
PhD Research Scholar
Department of Physics,
Central University of Punjab,
Bathinda-151401.

[Daniele Varsano]

Dear Jaspreet,

not easy to spot the problem without more details:

1) Please check if nbd.qp is the right filename (usually ndb.QP).
2) Please post your input and report files
3) I strongly suggest you to update to a newer version of the code, 4.5.1 is rather old.


Best,

Daniele

[Jaspreet Singh]

sir,
The filename is ndb.QP as you have said.
I have attached the quantum espresso and yambo input files as you suggested.
I have installed the yambo through the quantum espresso directly by 'make yambo' command. How can I update it?

[Jaspreet Singh]

Sir, I am trying to install the latest version of yambo i.e., yambo-5.1.0, but getting the following error:
configure: error: in `/home/ashok/yambo-5.1.0/lib/netcdff/netcdf-fortran-4.5.3':
configure: error: C compiler cannot create executables
See `config.log' for more details
Makefile:41: recipe for target 'configure-stamp' failed
make[3]: *** [configure-stamp] Error 77
config/mk/global/actions/compile_external_libraries.mk:28: recipe for target 'netcdff' failed
make[2]: *** [netcdff] Error 2
make[3]: Nothing to be done for 'all'.
make[3]: Nothing to be done for 'all'.
[lib/qe_pseudo] qe_pseudo (checking work to be done)
[lib/slatec] slatec (checking work to be done)
[lib/math77] math77 (checking work to be done)
[lib/local] local (checking work to be done)
[lib/yambo/driver/src/interface] interface (checking work to be done)
[lib/yambo/driver/src/main] main (checking work to be done)
[lib/yambo/driver/src/options] options (checking work to be done)
make[1]: *** No rule to make target 'lib'. Stop.
config/mk/global/actions/compile_yambo.mk:32: recipe for target 'yambo' failed
make: *** [yambo] Error 2
Please help me to resolve this issue. I have attached the config.log file for more details.

[Daniele Varsano]

Dear Jaspreet ,

please sign your posts with your name and affiliation, this is a rule of the forum, you can do it once and for all by filling the signature in your user profile.
1) Please check your input file as the error points to a misspelt database ( File ./FixSymm/SAVE/nbd.qp).
2) About the compilation of the new release it seems that there are problems with your C compiler, you can try to specify it in the configure command e.g.
./configure FC=gfortran CC=gcc MPICC=mpicc MPIFC=mpifort

Best,

Daniele

[Jaspreet Singh]

Sir,
I have tried to install the yambo-5.0.4, but i get the error:
error: Can't find or link to the z library. Turn off netCDF-4 and DAP clients with --disable-netcdf-4 --disable-dap, or see config.log for errors.
Makefile:43: recipe for target 'configure-stamp' failed
make[3]: *** [configure-stamp] Error 1
make[3]: Leaving directory '/home/ashok/yambo-5.0.4/lib/netcdf'
config/mk/actions/compile_external_libraries.mk:36: recipe for target 'netcdf' failed
make[2]: *** [netcdf] Error 2
make[2]: Leaving directory '/home/ashok/yambo-5.0.4'
netcdf build failed

[Nicola Spallanzani]

Dear Jaspreet,
I see that you are using very old versions of gcc compiler and openmpi. I suggest to you to use more recent ones, but it could be difficult to install them.
So, you can try the recipe that I created for the Spack builder (https://spack.readthedocs.io/en/latest/).

I also created a repository and a README file with the instructions that you can fallow to install the newer gcc compiler and yambo:
https://github.com/nicspalla/my-repo

Let me know if you need help.

Best regards,
Nicola