ABINIT Discussion Forums

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...

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...

In fact, my point is that the calculation of the effective Coulomb Interaction U with the constrained Random Phase Approximation (cRPA) is not implemented in the case nspinor=2. (I am not discussing GW calculations in general). Concerning the linear response method to compute U, to my knowledge, it ...

Dear Philipp In the general case, the atomic levels (or the density matrix) have to be diagonalized for the CTQMC solver. In your case, the diagonalization is useless but nevertheless done. If you have degenerate levels, the rotation is not the identity but can mix arbitrarily different degenerate l...

Dear Alexander,

Sorry, I was missing your point. The calculation of U within cRPA is implemented in ABINIT only if nspinor=1 (collinear case). It
was not written in the doc. So I have just updated it now (input variable: ucrpa) in the doc.

Best regards
Bernard

Dear Philipp, I have several remarks. Firstly, as underlined in http://www.abinit.org/doc/helpfiles/for-v7.10/input_variables/vardev.html#usedmft , the eigenfunctions of KS Hamiltonian has to be precisely computed. It can be checked with the 5th column of your ETOT line that the convergence is not s...

Dear Alex,

Sorry for the delay.
What is the problem with the DFT+U vector magnetization with nspden=4 ?

Best regards
Bernard Amadon

PS: Could you give your name and affiliation, thanks!

Dear Denis First, could you give your name and affiliation, thanks. Your calculations with two atoms per unit cell with the Gamma point only (0,0,0) should be equivalent to a calculation with one atom per unit cell with two k-points, so your two calculations should logically differ. Probably, you sh...

Dear Philipp If all the following conditions are fulfilled, the problem should (in principle) not appear: & ' -> These two quantities should agree if three conditions are fulfilled',ch10,& & ' - input wavefunctions come from the same Hamiltonien (e.g LDA/GGA)',ch10,& & ' - dmatpu...

Dear Philipp, First of all, could you give your name and affiliation, thanks a lot ! Concerning your calculation, it is just that you use a lot of bands. So a format for a printing need to be changed in the source So you have first to change at line 512 515 and 518 of m_oper.F90 the occurence of 100...

(1) Concerning the inconsistency. It seems that you did not give the number of KS bands in the input file. ABINIT choose automatically a given number of bands but this automatic choice is too low for transition metals (only 9 and 18 bands for the collinear and non collinear calculations): the last b...

Hello, The problem might come from two different double countings. For collinear calculation, in the Full Localized version, the double counting in ABINIT is the usual form (Eq. 4 of Phys. Rev. B 52, R5467(R)). This depends on the spin dependent number of electrons for correlated orbitals. The impor...

Dear Ivan,

The fatbands only works for PAW and for angular momenta for which there are projectors. So you need to built
a new PAW dataset with projectors for higher angular momenta (p, d..).

Best regards
Bernard Amadon

Dear SimonLi, First, could you kindly precise your name and affiliation as a presentation ? Thanks ! The DFT+DMFT implementation in ABINIT is mainly oriented towards energy calculations. There are no direct ways easily available in ABINIT to compute the band structure in DFT+DMFT. As explained in th...

Dear Eric, The real spherical harmonics are used in DFT+U and also to compute fatbands (pawfatbnd) or partial dos (with prtdosm=2). See in particular the comments at the end of subroutine partial_dos_fractions_paw. More generally, the PAW part of ABINIT uses real spherical harmonics and some moments...

Dear Antonio,

Yes you have to shift the energy by the Fermi level given in the header, in order to have the Fermi level at zero.

Best regards
Bernard

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Hi !

From the part of the input that you have provided, the problem is not obvious to me.
Could you post your complete Input file ?

Best regards
Bernard Amadon

Dear Oliver,

You might try fixmom
(read http://www.abinit.org/documentation/hel ... tml#fixmom)
or spinat (http://www.abinit.org/documentation/hel ... tml#spinat).

Best
Bernard

Dear Oliver, DFT+U is available only in conjunction with PAW atomic datasets and not with Norm Conserving Pseudopotentials. As underlined my Simon, you could impose the density matrix to help the convergency, but in order to be efficient, you need to use a non zero value of U (with U=0, the impositi...