Hello, After trying to run the program numerous times, I keep receiving the same error.
I've attached the fdf file itself and included the error message I keep receiving as well. I haven't been able to understand what is causing the error and would greatly appreciate if you could point me in the right direction. rcut: Wrong species 0. Have 3 Stopping Program from Node: 0 Program aborted. Backtrace: #0 0x7F404A368777 #1 0x7F404A369EC2 #2 0x7F404A436B58 #3 0x5EDF7A in pxfabort_ at pxf.F90:93 #4 0x4F1EDD in __atmfuncs_MOD_rcut at atmfuncs.f:362 #5 0x47CFEF in shaper_ at shaper.f:59 #6 0x4A64C4 in __m_struct_init_MOD_struct_init at struct_init.F:191 #7 0x4A4ECE in __m_siesta_init_MOD_siesta_init at siesta_init.F:209 #8 0x40453D in siesta at siesta.F:24 #9 0x7F4049A8FF44 Thank you so much once again, Arturo Toro
Al-BNNT.fdf
Description: application/vnd.fdf
