Re: [SIESTA-L] TBTrans segfaults

Hi, No, said line shouldn't be the cause of anything... :( And fdf inputs shouldn't generate a seg-fault. Another try for debugging would be to add full traceback calls: Intel: FFLAGS = -O0 -g -check bounds -traceback Which should be more informative. Also, Intel is notorious for using the

Re: [SIESTA-L] Qtot is not zero

Dear Mine, Could you please send the first and last geometry of your structure? The output file might also be helpful. Regards, Saif Ullah Departamento de Física Instituto de Ciências Exatas - ICE Universidade Federal de Juiz de Fora - UFJF Juiz de Fora - MG - Brazil - CEP 36036-330 Cell#

Re: [SIESTA-L] kpoints inside Gamma-M-K-Gamma

Sym points are governed by the lattice vectors. Please read kittel' book on solid state physics chapters 1 and 2 > Thank you for your response. I see but in this references, the high > symmetry points are provided just in term of lattice vectors now, my > question is how kx, ky, and kz are