Search found 43 matches

by amadon
Wed Jul 31, 2019 11:13 am
Forum: Input file
Topic: Qualitative Difference from VASP for Perovskites
Replies: 2
Views: 214

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: 285

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: GW
Topic: cRPA dielectric matrix error
Replies: 6
Views: 859

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: GW
Topic: cRPA dielectric matrix error
Replies: 6
Views: 859

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: GW
Topic: cRPA dielectric matrix error
Replies: 6
Views: 859

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: 1192

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: Input file
Topic: band structur
Replies: 1
Views: 461

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: 872

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: Input file
Topic: Increase SOC strength for band structure calculations?
Replies: 1
Views: 476

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: GW
Topic: cRPA
Replies: 1
Views: 885

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: Input file
Topic: errors in DMFT CTQMC solver
Replies: 1
Views: 487

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: 923

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: GW
Topic: "ug for (band, ik_ibz, spin): not stored in memory" ?
Replies: 3
Views: 950

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: Configuration
Topic: compiling triqs [SOLVED]
Replies: 6
Views: 2827

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: GW
Topic: "ug for (band, ik_ibz, spin): not stored in memory" ?
Replies: 3
Views: 950

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: Input file
Topic: How to set energy range of spectral functions in DMFT Hub-1?
Replies: 1
Views: 547

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: Input file
Topic: "G(tau) must not change sign" in DMFT calculation
Replies: 4
Views: 4161

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: Input file
Topic: "G(tau) must not change sign" in DMFT calculation
Replies: 4
Views: 4161

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: Input file
Topic: Question regarding DMFT
Replies: 1
Views: 951

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: 3846

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: Testing and Documentation
Topic: error in m_paw_dmft
Replies: 4
Views: 5341

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: 2669

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: 1627

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,...
by amadon
Thu Jun 11, 2015 3:09 pm
Forum: Ground state
Topic: Why opt_diag==2 in module qmc_prep_ctqmc.F90
Replies: 4
Views: 1803

Re: Why opt_diag==2 in module qmc_prep_ctqmc.F90

Dear Philipp, Indeed, it seems that the fact that the LDA occupation matrix is diagonal, is not imposed by symmetry (you have a reduced number of symmetries). So, your occupation matrix is not exactly diagonal (it can be checked by increasing the precision in the writings) even before the CTQMC. I d...
by amadon
Thu Jun 11, 2015 8:45 am
Forum: Ground state
Topic: Number of Matsubara frequencies; some help needed
Replies: 2
Views: 1232

Re: Number of Matsubara frequencies; some help needed

Dear Philipp, Indeed, in order to be useful, the difference of energy could be renormalized by the number of atoms. In your case, as you have a very high number of states, the difference is large. More generally, this warning is here to warn the users about the absolute precision of the Matsubara gr...