Dear Deepak, For the input file you sent there is something wrong with the lattice vectors. LatticeConstant 2.46 Ang %block LatticeVectors 2.130 1.230 0.000 2.130 -1.230 0.000 0.000 0.000 0.000 %endblock LatticeVectors
First the third one is zero, meaning you don't have any periodicity. And second the two others seems to be smaller than the largest coordinates you are using in the input, hence you are putting atoms in the same place due to periodicity. Best regards Henrik 2010/9/9 deepak srinivasan <sdeepa...@gmail.com> > > > Sir > > after the re ran the program for about 8-9 times for the above said problem > now i get the following error > > initatom: Reading input for the pseudopotentials and atomic orbitals > ---------- > Species number: 1 Label: C-GGA Atomic number: 6 > Ground state valence configuration: 2s02 2p02*** glibc detected *** > ./transiesta: free(): invalid pointer: 0x098ff288 *** > > full error details in the image i have attached > > > > -- > regards > deepak > 3rd Year Under Graduate > Electronics Design and Manufacturing > IIIT (D&M),Kancheepuram > IIT Madras Campus,Chennai >
