Hi SIESTA users,
I'm actually trying to use the LDA+U option available in the SIESTA 4.1-b1
version.I tested the mno_ldau file available in the Tests directory and
everything works fine.But when I tried to modify the value of rc and omega
(instead of 0.0 which leads to default value) I get the following error :
###################Program received signal SIGSEGV: Segmentation fault -
invalid memory reference.
Backtrace for this error:#0 0x7F7F63075EA7#1 0x7F7F63076474#2 0x3C0A232A1F#3
0x4AB850 in __interpolation_MOD_generate_spline_x at interpolation.f90:488#4
0x4ABA0F in __interpolation_MOD_generate_spline_dx at interpolation.f90:513#5
0x591C38 in __radial_MOD_rad_setup_d2 at radial.f:79#6 0x5C2DBF in
__ldau_specs_MOD_populate_species_info_ldau at ldau_specs.f:1771#7 0x54886C in
atm_transfer_ at atm_transfer.f:288#8 0x4B666F in initatom_ at
initatom.f:156#9 0x53274A in __m_siesta_init_MOD_siesta_init at
siesta_init.F:330#10 0x88FAAD in siesta at siesta.F:52#11
0x3C0A21EC5C####################
However, the same input file works correctly using the SIESTA LDAU version of
2009.Is this a known issue in siesta 4.1-b1 ?
Regards, Dr. David "Pocket" Cornil
Laboratory for Chemistry of Novel Materials (CMN)University of Mons20 Place du
Parc7000 Mons BELGIUM
