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Dear Mab Thanks for your reply. I m sorry for having input file not arranged in proper way. Please find the file in much organized manner below #Definition of the unit cell acell 3*21.00 #Definition of the atom types ntypat 4 znucl 32 50 51 52 #Definition of the atoms natom 58 typat 4 4 4 4........ ...

Dear Abinit Users I am working on phase change materials which have composition (Ge2Sb2Te5). I have carried out structure relaxation successfully on supercell having 58 atoms (32 Te atoms, 13-Germanium atoms, 13 Antimony atoms and 6 vacancies) for these materials. This material has rock salt structu...