ABINIT Discussion Forums

Dear Antonio, Thanks for your message. The error comes from a bug that has been added in the source file. You have to comment the line "dtset%usedmft=0" in m_invars2.F90 such that you have (around line 3605): if (dtset%nbandkss /= 0 .and. dtset%usedmft/=0) then dtset%plowan_compute=1 !dtset%usedmft=...

Dear user, Concerning U and J, you can use the same value in DFT+U and in DFT+DMFT. Conventions are the same. So U=4 eV and J=0.9 eV. Concerning spectral functions: the file contains two columns, the first one is the energy in Ha and the second is the spectral functions in Ha^{-1}. So you need to mu...

Dear user,

Could you try LDAUTYPE=1 with VASP ? LDAUTYPE=2 is a simplified approach (it should correspond to use U=U-J and J=0 in ABINIT).
LDAUTYPE=1 should compare well to the ABINIT result.

Best regards

Dear kalkm1, Thank you for your message. Indeed the warning is a bug and will not appear in the next version of ABINIT. Concerning the calculation with FLL wrt to AMF: To check that U is not zero in the AMF, you should look to the log file and look for DFT+U energies. I am not used to DFT+U for such...

Dear Marco, Indeed, correlated atoms 7 and 11 have zero occupations. I recently corrected a bug (not yet available in the public version) related to the order of atoms: Could you put the correlated atom before the non correlated atoms such that: typat 1 1 1 1 2 2 2 2 2 2 2 2 (you have to reorder als...

Dear Marco, Your input seems fine, however I have a few suggestions. According to your choice of dmftbandi and dmftbandf, it seems that V d bands are isolated from O2p states and other states ? Is it really the case, when you look to the DOS, or band structure for your calculation ? To check it, cou...

Dear Marco, I do not understand precisely your goal. You want to compute the RPA loss function, or you want to do a cRPA (constrained RPA) calculation ? Could you post your input file ? if you have used the keyword ucrpa, ABINIT will compute effective interactions, and in this case, the error might ...

Hello Just to complete Eric's answer, the d orbitals are given also in m. They are in the real harmonics basis (as for prtdosm=2) and more generally follows the definition found in: Blanco, Miguel A., Flórez, M., Bermejo, M. Evaluation of the rotation matrices in the basis of real spherical harmonic...

Dear,

Please be more precise concerning what you would like to do.
You can find some info concerning band structure at:
https://www.abinit.org/sites/default/fi ... ture.html#
and in tutorials.

Best regards
Bernard

Hello,

Yes, you can use whatever functional in combination with +U.
Indeed LDA+U should be replaced in general by DFT+U

best regards
Bernard

Hello,

You can use the variable spnorbscl
https://docs.abinit.org/variables/paw/#spnorbscl

Best regards
Bernard

Hello !

Could you please give some details and in particular your input file ?
Best regards
Bernard

Dear

Could you please post your Green's function file Gtau.dat ?
Best regards
Bernard

Dear Steve, In the module src/68_dmft/m_green.F90, you have the subroutine print_green. It this subroutine, you have some lines devoted to the writing of spectral functions (only for the Hubbard I solver). To have the spin resolved spectral function, you should modify this section slightly. Best reg...

Dear Shu-Ting,

It is indeed a reported bug, I will be corrected in the next version.
Thanks a lot for outlining it !
Best regards
Bernard

Hello I think you are using the version 1.4 of TRIQS whereas, as emphasized in m, the current implementation in ABINIT is valid for version 1.3. The link with version 1.4 is a minor modification of the interface, but it is not done for the moment. So you have to download the version 1.3, compile it ...

Hello,

Please post your complete input file and precise the version of ABINIT you are using.

Best regards
Bernard

Hello, 1) Indeed you can change the two internal variables dmft_nwr and step in file 65_paw/m_paw_dmft.F90 in order to increase the number of points and the range of energy (you need to recompile the code afterwards). 2) Yes indeed. 3) Yes. 4) dmftbandi and dmftbandf are not dependent on the spin. I...

Hello,

More generally, if you want more precise data, the first thing to do is to increase dmftqmc_n, which is rather low.
Could you please post your Green's function in imaginary time ?

Thanks
Bernard

Dear,

It seems that your imaginary time Green's function changes sign which is not physically correct. Could you post a plot of your Green's function
in imaginary time (or the raw data) ?
Is your DMFT calculation correctly converged ?

Thanks
Bernard

PS: Could you precise your affiliation ?
Thanks

Hello, 1) nnsclo and nline are used to insure that the Hamiltonian is correctly diagonalized and that the empty states are meaningful. They are required. 2)dmftqmc_therm is the thermalization time. Typical values are 10000. But you should check that the results of your calculation are insensitive to...

Hello, 1 For non collinear calculations (SOC requires a non collinear calculation), ABINIT uses spinors, so there is no more up and down wavefunctions. So output files do all contain is1 in their names. 2. Yes in 8.0, the band structure is shifted such that the Fermi level is at 0 for convenience. 3...

Can you post a complete input file which reproduce the error ?

Thanks
Best regards
Bernard Amadon

PS: Could you give your affiliation, thanks

Dear Nicolai, Indeed, DFT+ U works also for p orbitals (l=1) in ABINIT. However, as the norm of p orbitals inside the PAW sphere can be small, I recommend to use dmatpuopt=4 which partially compensates for this and gives more physical occupations (Note however that the default value for dmatputopt i...

Dear Philipp, The number of electrons obtained after the Monte Carlo (line 3932) is the trace of the impurity Green's function G_imp. The number of electrons written on line 4076 and 4157 is the trace of the local Green's function G_loc. These two Green's functions are in general different. However,...