Dear Arash,<br><br>the error i mentioned before it is solved using different version of LAPACK and BLAS on the machines i`m using currenlty.<br>the post on this mailing list is then correct.<br>thank you for the advice. <br>
<br>However the convergence in getting the Wannier functions in the run is bad. <br>I`m wondering what is the problem related to this...probably the initial guess....<br><br>Best Regards,<br><br>Gianluca Giovannetti<br><br>
<div class="gmail_quote">On Sun, Nov 4, 2012 at 3:07 PM, Arash Mostofi <span dir="ltr"><<a href="mailto:a.mostofi@imperial.ac.uk" target="_blank">a.mostofi@imperial.ac.uk</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Dear Gianluca,<br>
<br>
There was a related post on this mailing list last year:<br>
<br>
<a href="http://www.democritos.it/pipermail/wannier/2011-October/000461.html" target="_blank">http://www.democritos.it/pipermail/wannier/2011-October/000461.html</a><br>
<br>
Please could you check whether the error is reproducible with different<br>
libraries/compilers, and report back?<br>
<br>
Best wishes,<br>
<br>
Arash<br>
<br>
--<br>
Dr Arash A Mostofi<br>
Departments of Materials and Physics<br>
Deputy Director, CDT on Theory and Simulation of Materials<br>
Imperial College London, London SW7 2AZ, UK<br>
<a href="tel:%2B44%20%280%29207%20594%208154" value="+442075948154">+44 (0)207 594 8154</a> | <a href="http://www.cmth.ph.ic.ac.uk/people/a.mostofi" target="_blank">www.cmth.ph.ic.ac.uk/people/a.mostofi</a><br>
<div><div class="h5"><br>
On 02/11/2012 14:32, Gianluca Giovannetti wrote:<br>
> Dear All,<br>
><br>
> i`m working on extracting the Wannier functions of LiV2O4.<br>
> The trigonal symmetry splits the low-lying t_{2g} levels into one a_{1g}<br>
> and two degenerate e_{g}^pi levels, with the former slightly lower in<br>
> energy and narrower in bandwidth. The density of states looks very simple.<br>
> At Fermi level there are Vanadium d bands having a bandwidth of ~ 2eV.<br>
> Below in energy separated from the Vanadium d bands there are bands with<br>
> predominant Oxygen p bands.<br>
> I can extract with no problem the Vanadium d bands using an energy<br>
> window sitting at the Vanadium d bands.<br>
> Wannier90 bands are on top of DFT bands (i also compared mine with some<br>
> known in literature).<br>
> As a starting point for the projection i used:<br>
><br>
> begin projections<br>
> V:dxz;dyz;dxy<br>
> end projections<br>
> Once i try to calculate Wannierfunctions for "d" and "p" orbitals i get<br>
> the following error:<br>
><br>
> A_mn = <psi_m|g_n> --> S = A.A^+ --> U = S^-1/2.A<br>
> In dis_project... ERROR: unitarity of initial U<br>
> nkp= 1<br>
> i= 2 j= 4<br>
> [u_matrix_opt.transpose(u_matrix_opt)]_ij= 0.114936 -0.050292<br>
> Exiting.......<br>
> dis_project: Error in unitarity of initial U in dis_project<br>
><br>
> Do you have any idea for solving it?<br>
> Below it is my input file.<br>
><br>
> thank you in advance.<br>
><br>
> Gianluca Giovannetti<br>
><br>
> =========================<br>
><br>
> iprint = 3<br>
> num_bands = 70<br>
> num_wann = 36<br>
><br>
> num_iter = 2000<br>
> num_print_cycles = 100<br>
><br>
> dis_win_max = 9.1<br>
> dis_win_min = -0.5<br>
><br>
> dis_num_iter = 200<br>
> dis_mix_ratio = 0.75<br>
><br>
> write_r2mn=.true.<br>
> hr_plot=.true.<br>
><br>
> kmesh_tol=0.00001<br>
><br>
> ! SYSTEM<br>
><br>
> begin unit_cell_cart<br>
> bohr<br>
> 7.789167066 0.0000 7.789167066<br>
> 0.0000 7.789167066 7.789167066<br>
> 7.789167066 7.789167066 0.0000<br>
> end unit_cell_cart<br>
><br>
> begin atoms_cart<br>
> Ang<br>
> V 0.000000 0.000000 0.000000<br>
> V 2.060925 2.060925 0.000000<br>
> V 2.060925 0.000000 2.060925<br>
> V 0.000000 2.060925 2.060925<br>
> O 0.094555000 0.094555000 1.966370000<br>
> O 1.966370000 1.966370000 1.966370000<br>
> O 0.094555000 1.966370000 0.094555000<br>
> O 1.966370000 0.094555000 0.094555000<br>
> O -0.094556000 4.027295000 2.155480000<br>
> O 2.155480000 -1.966370000 2.155480000<br>
> O -0.094556000 -1.966370000 -0.094556000<br>
> O 2.155480000 4.027295000 -0.094556000<br>
> Li 1.030463000 5.152312000 1.030463000<br>
> Li 3.091388000 3.091388000 3.091388000<br>
> end atoms_cart<br>
><br>
> begin projections<br>
> V:dxz;dyz;dxy<br>
> O:px;py;pz<br>
> end projections<br>
><br>
> begin kpoint_path<br>
> G 0.00 0.00 0.00 X 0.00 0.50 0.50<br>
> X 0.00 0.50 0.50 W 0.25 0.75 0.50<br>
> W 0.25 0.75 0.50 L 0.00 0.50 0.00<br>
> L 0.00 0.50 0.00 G 0.00 0.00 0.00<br>
> end kpoint_path<br>
> bands_plot = .true.<br>
><br>
> !To plot the WF<br>
> !wannier_plot = T<br>
> !wannier_plot_supercell = 2<br>
> !wannier_plot_list = 1-12<br>
> !restart = plot<br>
><br>
> ! KPOINTS<br>
><br>
> mp_grid : 8 8 8<br>
><br>
> begin kpoints<br>
> .............<br>
><br>
><br>
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</blockquote></div><br>