Search found 45 matches

by amadon
Tue Jun 01, 2021 4:16 pm
Forum: Many-body perturbation theory
Topic: no k-resolved spectral function as in DMFT tutorial [SOLVED]
Replies: 2
Views: 54426

Re: no k-resolved spectral function as in DMFT tutorial [SOLVED]

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=...
by amadon
Mon Sep 28, 2020 12:46 pm
Forum: Configuring and compiling ABINIT
Topic: LDA+DMFT(Spectral function for 5d +matsubara self-energies)
Replies: 2
Views: 8011

Re: LDA+DMFT(Spectral function for 5d +matsubara self-energies)

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...
by amadon
Wed Jul 31, 2019 11:13 am
Forum: Ground state
Topic: Qualitative Difference from VASP for Perovskites
Replies: 2
Views: 2615

Re: Qualitative Difference from VASP for Perovskites

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
by amadon
Mon Jul 15, 2019 3:45 pm
Forum: Ground state
Topic: Possible bug when running DFT+U calculations
Replies: 2
Views: 2638

Re: Possible bug when running DFT+U calculations

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...
by amadon
Fri Jun 14, 2019 4:02 pm
Forum: Many-body perturbation theory
Topic: cRPA dielectric matrix error
Replies: 6
Views: 9860

Re: cRPA dielectric matrix error

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...
by amadon
Thu May 09, 2019 4:26 pm
Forum: Many-body perturbation theory
Topic: cRPA dielectric matrix error
Replies: 6
Views: 9860

Re: cRPA dielectric matrix error

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...
by amadon
Tue Apr 09, 2019 4:15 pm
Forum: Many-body perturbation theory
Topic: cRPA dielectric matrix error
Replies: 6
Views: 9860

Re: cRPA dielectric matrix error

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 ...
by amadon
Thu May 24, 2018 9:26 am
Forum: Ground state
Topic: Fatbands M label [SOLVED]
Replies: 3
Views: 4352

Re: Fatbands M label [SOLVED]

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...
by amadon
Tue Apr 24, 2018 10:17 am
Forum: Ground state
Topic: band structur
Replies: 1
Views: 1926

Re: band structur

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
by amadon
Mon Apr 23, 2018 11:49 am
Forum: Ground state
Topic: DFT+U
Replies: 1
Views: 2192

Re: DFT+U

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
by amadon
Mon Apr 23, 2018 11:47 am
Forum: Ground state
Topic: Increase SOC strength for band structure calculations?
Replies: 1
Views: 1915

Re: Increase SOC strength for band structure calculations?

Hello,

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

Best regards
Bernard
by amadon
Mon Apr 23, 2018 11:39 am
Forum: Many-body perturbation theory
Topic: cRPA
Replies: 1
Views: 2658

Re: cRPA

Hello !

Could you please give some details and in particular your input file ?
Best regards
Bernard
by amadon
Tue May 30, 2017 6:13 pm
Forum: Ground state
Topic: errors in DMFT CTQMC solver
Replies: 1
Views: 1928

Re: errors in DMFT CTQMC solver

Dear

Could you please post your Green's function file Gtau.dat ?
Best regards
Bernard
by amadon
Fri Apr 28, 2017 9:22 am
Forum: Ground state
Topic: Spectral function obtained within the DMFT
Replies: 2
Views: 2684

Re: Spectral function obtained within the DMFT

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...
by amadon
Wed Apr 26, 2017 9:38 am
Forum: Many-body perturbation theory
Topic: "ug for (band, ik_ibz, spin): not stored in memory" ?
Replies: 4
Views: 9800

Re: "ug for (band, ik_ibz, spin): not stored in memory" ?

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
by amadon
Fri Apr 21, 2017 9:02 am
Forum: Configuring and compiling ABINIT
Topic: compiling triqs [SOLVED]
Replies: 6
Views: 7222

Re: compiling triqs [SOLVED]

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 ...
by amadon
Wed Apr 05, 2017 2:33 pm
Forum: Many-body perturbation theory
Topic: "ug for (band, ik_ibz, spin): not stored in memory" ?
Replies: 4
Views: 9800

Re: "ug for (band, ik_ibz, spin): not stored in memory" ?

Hello,

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

Best regards
Bernard
by amadon
Wed Mar 15, 2017 8:41 am
Forum: Ground state
Topic: How to set energy range of spectral functions in DMFT Hub-1?
Replies: 1
Views: 1935

Re: How to set energy range of spectral functions in DMFT Hu

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...
by amadon
Wed Nov 23, 2016 9:47 am
Forum: Ground state
Topic: "G(tau) must not change sign" in DMFT calculation
Replies: 4
Views: 6753

Re: "G(tau) must not change sign" in DMFT calculation

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
by amadon
Mon Nov 21, 2016 9:37 am
Forum: Ground state
Topic: "G(tau) must not change sign" in DMFT calculation
Replies: 4
Views: 6753

Re: "G(tau) must not change sign" in DMFT calculation

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
by amadon
Thu Nov 17, 2016 10:35 am
Forum: Ground state
Topic: Question regarding DMFT
Replies: 1
Views: 2505

Re: Question regarding DMFT

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...
by amadon
Tue Sep 13, 2016 9:45 am
Forum: Ground state
Topic: fatband file and its Fermi level?
Replies: 2
Views: 5647

Re: fatband file and its Fermi level?

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...
by amadon
Mon Sep 05, 2016 10:11 am
Forum: Improving ABINIT
Topic: error in m_paw_dmft
Replies: 4
Views: 8345

Re: error in m_paw_dmft

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

Thanks
Best regards
Bernard Amadon

PS: Could you give your affiliation, thanks
by amadon
Mon Aug 22, 2016 3:13 pm
Forum: Ground state
Topic: LDA+U with U correction on p-orbitals
Replies: 2
Views: 4448

Re: LDA+U with U correction on p-orbitals

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...
by amadon
Tue Nov 10, 2015 9:10 am
Forum: Ground state
Topic: DMFT difference in Nb. of corr. elec. G_imp and G_loc
Replies: 2
Views: 3193

Re: DMFT difference in Nb. of corr. elec. G_imp and G_loc

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,...