Search found 43 matches

by amadon
Thu Jun 04, 2015 1:20 pm
Forum: Ground state
Topic: Problem DFT+U vector magnetization
Replies: 5
Views: 1963

Re: Problem DFT+U vector magnetization

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 ...
by amadon
Wed Jun 03, 2015 5:31 pm
Forum: Ground state
Topic: Why opt_diag==2 in module qmc_prep_ctqmc.F90
Replies: 4
Views: 1880

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

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...
by amadon
Wed Jun 03, 2015 8:40 am
Forum: Ground state
Topic: Problem DFT+U vector magnetization
Replies: 5
Views: 1963

Re: Problem DFT+U vector magnetization

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
by amadon
Fri May 29, 2015 1:14 pm
Forum: Ground state
Topic: Runtime error during LDA+DMFT [SOLVED]
Replies: 7
Views: 2326

Re: Runtime error during LDA+DMFT [SOLVED]

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...
by amadon
Fri May 29, 2015 10:01 am
Forum: Ground state
Topic: Problem DFT+U vector magnetization
Replies: 5
Views: 1963

Re: Problem DFT+U vector magnetization

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!
by amadon
Fri May 29, 2015 9:59 am
Forum: Ground state
Topic: Different results for single and double cells
Replies: 1
Views: 1072

Re: Different results for single and double cells

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...
by amadon
Fri May 29, 2015 9:22 am
Forum: Ground state
Topic: Runtime error during LDA+DMFT [SOLVED]
Replies: 7
Views: 2326

Re: Runtime error during LDA+DMFT [SOLVED]

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...
by amadon
Wed May 27, 2015 9:13 am
Forum: Ground state
Topic: Runtime error during LDA+DMFT [SOLVED]
Replies: 7
Views: 2326

Re: Runtime error during LDA+DMFT [SOLVED]

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...
by amadon
Fri Jul 11, 2014 4:12 pm
Forum: Ground state
Topic: BUG? in PAW-U ground state properties for CoO system
Replies: 5
Views: 2279

Re: BUG? in PAW-U ground state properties for CoO system

(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...
by amadon
Fri Jul 04, 2014 11:13 am
Forum: Ground state
Topic: BUG? in PAW-U ground state properties for CoO system
Replies: 5
Views: 2279

Re: BUG? in PAW-U ground state properties for CoO system

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...
by amadon
Fri Mar 14, 2014 11:01 am
Forum: Pseudopotentials and PAW datasets
Topic: Fatbands in PAW calculations
Replies: 2
Views: 1629

Re: Fatbands in PAW calculations

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
by amadon
Fri Mar 14, 2014 9:08 am
Forum: Ground state
Topic: downfolding and LDA+DMFT
Replies: 2
Views: 2241

Re: downfolding and LDA+DMFT

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...
by amadon
Mon Mar 03, 2014 1:46 pm
Forum: Proposed code modifications
Topic: density and Real Spherical Harmonics [SOLVED]
Replies: 4
Views: 3607

Re: density and Real Spherical Harmonics [SOLVED]

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...
by amadon
Tue Jun 11, 2013 9:03 am
Forum: Ground state
Topic: DOS with TM and PAW datasets [SOLVED]
Replies: 2
Views: 2088

Re: DOS with TM and PAW datasets [SOLVED]

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
by amadon
Tue Mar 01, 2011 9:35 am
Forum: Jobs and Other Announcements
Topic: Postdoctoral position on Hybrid functionals. CEA, France
Replies: 0
Views: 2865

Postdoctoral position on Hybrid functionals. CEA, France

A postdoctoral position is available in the Commissariat à l’Énergie Atomique (CEA, Bruyères le Châtel, south of Paris, France) in the condensed matter group. The postdoctoral position is available for one year, renewable upon mutual agreement and will start between Septembre 2011 and the beginning ...
by amadon
Thu Jan 06, 2011 1:39 pm
Forum: Ground state
Topic: Antiferromagnetic symmetry operation
Replies: 2
Views: 2121

Re: Antiferromagnetic symmetry operation

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
by amadon
Thu Sep 23, 2010 3:20 pm
Forum: Ground state
Topic: spin-polarized calculation of isolated Cr atom
Replies: 5
Views: 2777

Re: spin-polarized calculation of isolated Cr atom

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...