ABINIT Discussion Forums

Hello abinit users, I have a few question regarding local PBE0, i.e. the function controled by "useexexch" 1. I found the band structure can be calculated directly by using standard nscf calculation when local PBE0 is truned on.Is it the correct way to obtain band structure and the fatband...

Hello all, I performed a DFMT calculation with CTQMC solver. The calculation looks fine without any error message in Abinit. However, when I run OmegaMaxEnt, I always got errors as shown below. I've attached my input files (a test run, so set U=0). Can anyone give me any suggestion? Thanks! //------...

Hello,

Is it possible to get charge density of a particular k-point, i.e. rho(k), in abinit?
Any advise is welcome.

Thanks,
Shu-Ting Pi
UC Davis

Hi, There is no clear answer to your problem. If you believe the magnetic moments should be larger in DMFT but they are not, there are several reasons. You have to try it yourself. Just give you some simple comments: 1. Try to give J a reasonable value, say, 10~30% of U. It might help. 2. Typically,...

Hello Bernard, To reproduce the error is easy (abinit 8.2.2). Just add the following input variables in the tutorial file tucrpa_2.in (example of SrVO3): nspinor 1 nspden 2 nsppol 2 spinat 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Apparently it won't change anything of the but just allow spin up and down to pol...

Hello, you should begin with much rough convergence criterion to perform quick calculation and then fine tune the parameters to see how to improve your calculation. ecut 25 is too high for PAW. I would suggest a value around 15 is a reasonable choice. tolvrs 1d-12 is also too high. For a quick test,...

Hello all, I'm running cRPA calculation. If the SCF ground state is non-magnetic (nspinor=1, nspden=1, nsppol=1), everything is fine. However, when I use spin-polarized (nspinor=1, nspden=2, nsppol=2) calculation, I always got error message: ug for (band, ik_ibz, spin): 11 1 2 is not stored in memor...

Hello all, I'm running cRPA calculation. If the SCF ground state is non-magnetic (nspinor=1, nspden=1, nsppol=1), everything is fine. However, when I use spin-polarized (nspinor=1, nspden=2, nsppol=2) calculation, I always got error message: ug for (band, ik_ibz, spin): 11 1 2 is not stored in memor...

Hello, I've a few questions regarding DMFT Hub1 solver: 1). The spectral function can be obtained by setting prtdos=1. However, the output energy range of the spectral functions is always limited to -0.3~+0.3 Ha. Is there any possibility to increase it? When U is large, the correlated orbital may go...

Hello, I'm dealing with a system where the electrons in the correlated orbital could be fractional, e.g. 4f^6.5. If so, is Hubbard-I solver adequate to handle this problem? (I guess no). Also, CTQMC solver seems not compatible with spin-orbit coupling case. Is there any possibility to run DMFT-CTQMC...

Hello Bernard, I'm new to DMFT in abinit. The are many output files, which one are you talking about? I got the following files with different names: DS2_atom_01_Gtau_xx.dat DS2_atom_01_Gw_xx.dat DS2_atom__G0w_.dat Gtau.dat DS2Self-omega_iatom0001_isppol1 DS2Self-omega_iatom0001_isppol2 I can't find...

Hello, The DMFT calculation is hard to converge, so I only set a rather low criterion (tolvrs 1e-2) to perform the calculation otherwise it could never finish. Do you think it is the main reason to make the sign problem? (I set dmft_tollc=1e-5, but usually, it is not easy to achieve within a reasona...

Dear all, I performed a DMFT calculation and use OmegaMaxEnt to obtain the corresponding spectra, but I always get this error message: "G(tau) must not change sign." while using OmegaMaxEnt. What's the reason for this error? Is it because my DMFT calculation doesn't converge well? How can ...

Dear all, I'm trying to run DMFT calculation. I have a few question about the tutorial tdmft_2.in: 1). What are the meaning of nnscol and nline? I checked abinit user manual but I still don't get it. Why are they important to DMFT? Actually, I'm own calculation. I also noticed that if nnscol and nnl...

BTW, I've tested 7.10.5 and the Fermi level behaves as usual. There is no such shift in fatband output.

Hello everyone, I'm using "PAWFATBAND" to extract the components on band structure in systems with spin-orbit coupling (SOC). I have three question: 1. the output files are named as: xxxx_o_DS3_FATBANDS_at0001_Al_is1_l0_m+0 I believe "is1" means "spin up". However, ther...

Hello everyone, I would like to wannierize a system with SOC in the latest 8.0.7 version. However, there is always an error message: --- !ERROR src_file: mlwfovlp_qp.F90 src_line: 166 mpi_rank: 0 message: | nspinor==2 not implemented ... Similar problem appears in 7.10.5. Is there anyway to solve th...

Hello all,

Does any know it is possible to use wannier90 v2.0 in abinit?
I would like to get spin information, i.e. spn file, regarding Wannier functions
and it seems not supported in v1.2 (which I guess the current version interfaced
to abinit).

Hello all, I tried to run the tutorial regarding the ab initio MD calculation provided by the official website: m However, there is no HIST file generated. I tried to change ionmov to other possible values but still doesn't work. Therefore, the python script provided in the tutor that analyzes the r...