Could you please try the latest trunk version, there have been certain fixes for the LDA+U implementation.
If siesta still exhibits an error, please follow the steps explained here: https://answers.launchpad.net/siesta/+faq/2779 2016-06-27 21:18 GMT+02:00 Anju Saroha <anju....@gmail.com>: > Dear siesta users, > > I have installed siesta-trunk-515 using intel-check make file in Src/Sys. > *It is running without any error when I am not using U (Hubbard parameter) > but the moment I am giving the U parameter, it's aborting with an error > shown below. * > Can someone please help me in resolving the issue? I have tried all > possible ways I knew but I am not having any further clue. > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > *POLgen: Perturbative polarization orbital with L= 1POLgen: Polarization > orbital for state 4s izeta = 1 rc = > 4.912997 energy = 0.139983 kinetic = > 0.923750 potential(screened) = -0.783767 potential(ionic) = > -6.360530atom: Total number of Sankey-type orbitals: 15atm_pop: Valence > configuration (for local Pseudopot. screening): 4s( > 2.00) 4p( > 0.00) 3d( > 6.00) Vna: > chval, zval: 8.00000 8.00000Vna: Cut-off radius for the neutral-atom > potential: 4.912997atom: > _________________________________________________________________________ldau_proj_gen: > PAO cut-off radius determined from anldau_proj_gen: energy shift = > 0.050000 Ryldau_proj_gen: rco = 3.060618 Bohrforrtl: error (65): floating > invalidImage PC Routine > Line Source siesta > 00000000006C2897 Unknown Unknown > Unknownsiesta 00000000004CC843 Unknown > Unknown Unknownsiesta 00000000005B4514 > Unknown Unknown Unknownsiesta > 0000000000DEFF27 Unknown Unknown > Unknownsiesta 000000000040411C Unknown > Unknown Unknownlibc.so.6 00007F0CDA0B7C36 > Unknown Unknown Unknownsiesta > 0000000000404019 Unknown Unknown Unknown* > > > Here I am *attaching the arch.make file*. > > I am looking forward for a help. Thanks in advance. > > Regards > > -- > Anju Saroha > Research Scholar > Department of Physics > IIT Madras > Chennai-600036 > India. > > > -- Kind regards Nick
