Yambo and GGA+U

[Peace]

When I try to run Yambo using Quantum ESPRESSO output files with GGA+U I receive an error message containing that Hubbard U is not implemented in Yambo.

Is there a way to fix this, please?

[claudio]

Dear Salma

it is true that is not implemented in the GW part, but you can
perform a GGA+U + BSE without problems.
The only thing you need to do is to use covariant dipoles instead of normal ones.
Namely when you calculate BSE or Optics add "-V resp" in the input file generation and set

DipApproach= "Covariant"

best
Claudio

[Peace]

Dear Claudio,

I'm not sure how can I do that exactly. I went to my CuI.save and it contains that:

Code: Select all

X515JAB-X515JA:~/Desktop/CuI.save$ ls
charge-density.dat    wfc16.dat  wfc27.dat  wfc38.dat  wfc49.dat  wfc5.dat
Cu_ONCV_PBE-1.0.UPF   wfc17.dat  wfc28.dat  wfc39.dat  wfc4.dat   wfc60.dat
data-file-schema.xml  wfc18.dat  wfc29.dat  wfc3.dat   wfc50.dat  wfc61.dat
I_ONCV_PBE-1.0.UPF    wfc19.dat  wfc2.dat   wfc40.dat  wfc51.dat  wfc62.dat
 wfc1.dat   wfc30.dat  wfc41.dat  wfc52.dat  wfc63.dat
 wfc20.dat  wfc31.dat  wfc42.dat  wfc53.dat  wfc64.dat
wfc10.dat             wfc21.dat  wfc32.dat  wfc43.dat  wfc54.dat  wfc6.dat
wfc11.dat             wfc22.dat  wfc33.dat  wfc44.dat  wfc55.dat  wfc7.dat
wfc12.dat             wfc23.dat  wfc34.dat  wfc45.dat  wfc56.dat  wfc8.dat
wfc13.dat             wfc24.dat  wfc35.dat  wfc46.dat  wfc57.dat  wfc9.dat
wfc14.dat             wfc25.dat  wfc36.dat  wfc47.dat  wfc58.dat
wfc15.dat             wfc26.dat  wfc37.dat  wfc48.dat  wfc59.dat

As you can see there is not input file here where I can include what you mentioned. So I typed in terminal the command

Code: Select all

'/home/salma/Desktop/yambo-5.1.0/bin/p2y' -V resp

but I received this message in terminal

Code: Select all

/home/salma/Desktop/yambo-5.1.0/bin/p2y: unrecognized option '-V'

Can you show me step by step how can I do that please?

[Daniele Varsano]

Dear Salma,

what Claudio is suggesting is to proceed as a standard calculation:
1) p2y
2) setup yambo -i
3) Bse calculation

When doing the BSE calculation, pay attention to select the right method (covariant) to calculate the dipoles in the input file.

Best,
Daniele

[Peace]

Dear Daniele,

When I work with p2y, that's the message that I receive in terminal:

Code: Select all

salma@salma-VivoBook-ASUSLaptop-X515JAB-X515JA:~/Desktop/CuI/u/yambo/out/CuI.save$ '/home/salma/Desktop/yambo-5.1.0/bin/p2y'



_|      _|   _|_|   _|      _|  _|_|_|     _|_|
  _|  _|   _|    _| _|_|  _|_| _|    _| _|    _|
    _|     _|_|_|_| _|  _|  _| _|_|_|   _|    _|
    _|     _|    _| _|      _| _|    _| _|    _|
    _|     _|    _| _|      _| _|_|_|     _|_|



 <---> DBs path set to : .
 <---> detected QE data format : qexsd
 <---> == PWscf v.6.x generated data (QEXSD fmt) ==
 <---> Header/K-points/Energies... done
 <---> Cell data...
 <---> [WARNING]Two or more crystal structures fit the given cell done
 <---> Atomic data... done
 <---> Symmetries...[SI no]...[I yes]...[-I no]...[TR no]
[ERROR] LDA+U. Hubbard correction is not considered in yambo.

[claudio]

Dear Salma

you are right, if you want to preceed with your calculation please
comment the line 870 in the file interfaces/p2y/mod_p2y.F:

if(pw_lda_plus_u) call error(' LDA+U. Hubbard correction is not considered in yambo.')

and recompile p2y, then it should work

best
Claudio

[Peace]

Dear Claudio,
I did this:

Code: Select all

   #if(pw_lda_plus_u) call error(' LDA+U. Hubbard correction is not considered in yambo.')

How can I recompile p2y, please?

[Daniele Varsano]

Dear Salma,

comments in fortran are done with the "!" symbol.
!if(pw_lda_plus_u) call error(' LDA+U. Hubbard correction is not considered in yambo.')

Next typying:
> make interfaces
in the yambo code directory should do the job.

Best,
Daniele

[Peace]

Dear Daniele,

I received errors in the terminal after typing >make interfaces. Can you check that, please :

Code: Select all

salma@salma-VivoBook-ASUSLaptop-X515JAB-X515JA:~/Desktop/yambo-5.1.0$ make interfaces
make[4]: 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)
	[lib/yambo/driver/src/interface] liba2y_Ydriver_interface.a (lib)
	[lib/yambo/driver/src/main] launcher
	[lib/yambo/driver/src/main] input_file
	[lib/yambo/driver/src/main] options_maker
	[lib/yambo/driver/src/main] tool_init
	[lib/yambo/driver/src/main] liba2y_Ydriver_main.a (lib)
	[lib/yambo/driver/src/options] liba2y_Ydriver_options.a (lib)
	[src/driver] driver (checking work to be done)
	[src/tools] tools (checking work to be done)
	[src/modules] modules (checking work to be done)
	[src/memory] memory (checking work to be done)
	[src/matrices] matrices (checking work to be done)
	[src/linear_algebra] linear_algebra (checking work to be done)
	[src/parallel] parallel (checking work to be done)
	[src/parser] parser (checking work to be done)
	[src/communicate] communicate (checking work to be done)
	[src/common] common (checking work to be done)
	[src/timing] timing (checking work to be done)
	[src/Yio] Yio (checking work to be done)
	[src/io] io (checking work to be done)
	[src/setup] setup (checking work to be done)
	[src/interface] interface (checking work to be done)
	[src/stop_and_restart] stop_and_restart (checking work to be done)
	[src/bz_ops] bz_ops (checking work to be done)
	[src/driver] options_ypp
	[src/driver] libdriver.a (lib)
	[src/tools] libtools.a (lib)
	[src/modules] mod_pars
	[src/modules] mod_units
	[src/modules] mod_stderr
	[src/modules] mod_memory
	[src/modules] mod_parallel
	[src/modules] mod_com_interfcs
	[src/modules] mod_electrons
	[src/modules] mod_com
	[src/modules] mod_cuda
	[src/modules] mod_matrix_operate
	[src/modules] mod_D_lattice
	[src/modules] mod_descriptors
	[src/modules] mod_R_lattice
	[src/modules] mod_DIPOLES
	[src/modules] mod_matrix
	[src/modules] mod_X
	[src/modules] mod_parallel_interface
	[src/modules] mod_SLK
	[src/modules] mod_linear_algebra
	[src/modules] mod_wrapper
	[src/modules] mod_wrapper_omp
	[src/modules] mod_FFT
	[src/modules] mod_LIVE_t
	[src/modules] mod_logo
	[src/modules] mod_cutoff_ws
	[src/modules] mod_timing
	[src/modules] mod_wave_func
	[src/modules] mod_xc_functionals
	[src/modules] mod_global_XC
	[src/modules] mod_frequency
	[src/modules] mod_vec_operate
	[src/modules] mod_functions
	[src/modules] mod_zeros
	[src/modules] mod_atom_proj
	[src/modules] mod_pseudo
	[src/modules] mod_QP
	[src/modules] mod_collision_el
	[src/modules] mod_BS
	[src/modules] mod_BS_solvers
	[src/modules] mod_QP_CTL
	[src/modules] mod_TDDFT
	[src/modules] mod_ACFDT
	[src/modules] mod_MAGNONS
	[src/modules] mod_DICHROISM
	[src/modules] mod_PHOTOLUM
	[src/modules] mod_IO_interfaces
	[src/modules] mod_IO
	[src/modules] mod_ELPH
	[src/modules] mod_PHEL
	[src/modules] mod_interfaces
	[src/modules] mod_X_output
	[src/modules] mod_OUTPUT_simple
	[src/modules] mod_POL_FIT
	[src/modules] mod_RT_lifetimes
	[src/modules] mod_RT_occupations
	[src/modules] mod_real_time
	[src/modules] mod_hamiltonian
	[src/modules] mod_debug
	[src/modules] mod_interpolate
	[src/modules] mod_interpolate_tools
	[src/modules] SET_logicals
	[src/modules] mod_RT_control
	[src/modules] mod_RT_output
	[src/modules] mod_SC
	[src/modules] mod_collision_ext
	[src/modules] mod_electric
	[src/modules] mod_fields
	[src/modules] mod_magnetic
	[src/modules] mod_nl_optics
	[src/modules] mod_plasma
	[src/modules] SET_defaults
	[src/modules] libmodules.a (lib)
	[src/memory] libmemory.a (lib)
	[src/matrices] libmatrices.a (lib)
	[src/linear_algebra] SERIAL_HERMITIAN_diagonalization
	[src/linear_algebra] SERIAL_lin_system
	[src/linear_algebra] liblinear_algebra.a (lib)
	[src/parallel] PARALLEL_global_reset
	[src/parallel] PARALLEL_global_dimensions
	[src/parallel] PARALLEL_global_Self_Energy
	[src/parallel] PARALLEL_global_indexes
	[src/parallel] PARALLEL_WF_distribute
	[src/parallel] libparallel.a (lib)
	[src/parser] libparser.a (lib)
	[src/communicate] libcommunicate.a (lib)
	[src/common] OCCUPATIONS_Gaps
	[src/common] libcommon.a (lib)
	[src/timing] libtiming.a (lib)
	[src/Yio] libYio.a (lib)
	[src/io] io_DB1
	[src/io] io_DIPOLES_PAR
	[src/io] libio.a (lib)
	[src/setup] PARALLEL_and_IO_Setup
make[2]: *** [/home/salma/Desktop/yambo-5.1.0/config/mk/local/rules.mk:9: QP_state_table_setup.o] Error 1
make[1]: *** [config/mk/global/actions/compile_interfaces.mk:26: a2y] Error 2
make[4]: 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)
	[lib/yambo/driver/src/interface] libc2y_Ydriver_interface.a (lib)
	[lib/yambo/driver/src/main] launcher
	[lib/yambo/driver/src/main] options_maker
	[lib/yambo/driver/src/main] tool_init
	[lib/yambo/driver/src/main] libc2y_Ydriver_main.a (lib)
	[lib/yambo/driver/src/options] libc2y_Ydriver_options.a (lib)
	[src/driver] driver (checking work to be done)
	[src/tools] tools (checking work to be done)
	[src/modules] modules (checking work to be done)
	[src/memory] memory (checking work to be done)
	[src/matrices] matrices (checking work to be done)
	[src/linear_algebra] linear_algebra (checking work to be done)
	[src/parallel] parallel (checking work to be done)
	[src/parser] parser (checking work to be done)
	[src/communicate] communicate (checking work to be done)
	[src/common] common (checking work to be done)
	[src/timing] timing (checking work to be done)
	[src/Yio] Yio (checking work to be done)
	[src/io] io (checking work to be done)
	[src/setup] setup (checking work to be done)
	[src/interface] interface (checking work to be done)
	[src/stop_and_restart] stop_and_restart (checking work to be done)
	[src/bz_ops] bz_ops (checking work to be done)
make[2]: *** [/home/salma/Desktop/yambo-5.1.0/config/mk/local/rules.mk:9: QP_state_table_setup.o] Error 1
make[1]: *** [config/mk/global/actions/compile_interfaces.mk:26: c2y] Error 2
make[4]: 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)
	[lib/yambo/driver/src/interface] libp2y_Ydriver_interface.a (lib)
	[lib/yambo/driver/src/main] launcher
	[lib/yambo/driver/src/main] options_maker
	[lib/yambo/driver/src/main] tool_init
	[lib/yambo/driver/src/main] libp2y_Ydriver_main.a (lib)
	[lib/yambo/driver/src/options] libp2y_Ydriver_options.a (lib)
	[src/driver] driver (checking work to be done)
	[src/tools] tools (checking work to be done)
	[src/modules] modules (checking work to be done)
	[src/memory] memory (checking work to be done)
	[src/matrices] matrices (checking work to be done)
	[src/linear_algebra] linear_algebra (checking work to be done)
	[src/parallel] parallel (checking work to be done)
	[src/parser] parser (checking work to be done)
	[src/communicate] communicate (checking work to be done)
	[src/common] common (checking work to be done)
	[src/timing] timing (checking work to be done)
	[src/Yio] Yio (checking work to be done)
	[src/io] io (checking work to be done)
	[src/setup] setup (checking work to be done)
	[src/interface] interface (checking work to be done)
	[src/stop_and_restart] stop_and_restart (checking work to be done)
	[src/bz_ops] bz_ops (checking work to be done)
	[src/driver] libdriver.a (lib)
	[src/tools] libtools.a (lib)
	[src/modules] libmodules.a (lib)
	[src/memory] libmemory.a (lib)
	[src/matrices] libmatrices.a (lib)
	[src/linear_algebra] liblinear_algebra.a (lib)
	[src/parallel] libparallel.a (lib)
	[src/parser] libparser.a (lib)
	[src/communicate] libcommunicate.a (lib)
	[src/common] libcommon.a (lib)
	[src/timing] libtiming.a (lib)
	[src/Yio] libYio.a (lib)
	[src/io] libio.a (lib)
make[2]: *** [/home/salma/Desktop/yambo-5.1.0/config/mk/local/rules.mk:9: QP_state_table_setup.o] Error 1
make[1]: *** [config/mk/global/actions/compile_interfaces.mk:26: p2y] Error 2

I also checked if p2y works but I receive always the same error :

Code: Select all

[ERROR] LDA+U. Hubbard correction is not considered in yambo.

[claudio]

Dear Salma

please post the log files of the compilation that are in the log/ folder
in such a way we can have a look to the error

best
Claudio