hello sir, Since i am doing the vibra calculation for the first time in Siesta, so i unable to recognize where i am commiting mistake. My frequencies are still -ve. As you suggest i increase the mesh cutoff and also displace the all the atoms in 3 cartesian direction. But still i got the -ve frequencies and the 3 acoustic frequencies are not close to zero. I am sending you the file which i used in Mgb2, Vibra calculation. At least see the mgb2-phonon.fdf file, to check whether i took the correct Brillouin points or not..... Plz help me in this regard.. i will be very thankful to you Bipul
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B ca rel nc ATM 3.2.2 13-APR-06 Troullier-Martins 2s 2.00r r= 1.29/2p 1.00r r= 1.29/3d 0.00r r= 1.29/4f 0.00r r= 1.29/ 4 3 991 0.495750435333E-03 0.125000000000E-01 3.00000000000 Radial grid follows 0.623577282709E-05 0.125499820205E-04 0.189436141883E-04 0.254176683484E-04 0.319731560851E-04 0.386111017066E-04 0.453325424055E-04 0.521385284204E-04 0.590301232006E-04 0.660084035718E-04 0.730744599045E-04 0.802293962844E-04 0.874743306848E-04 0.948103951414E-04 0.102238735929E-03 0.109760513742E-03 0.117376903872E-03 0.125089096397E-03 0.132898296361E-03 0.140805723969E-03 0.148812614771E-03 0.156920219862E-03 0.165129806070E-03 0.173442656161E-03 0.181860069034E-03 0.190383359926E-03 0.199013860620E-03 0.207752919649E-03 0.216601902508E-03 0.225562191870E-03 0.234635187797E-03 0.243822307963E-03 0.253124987876E-03 0.262544681096E-03 0.272082859472E-03 0.281741013362E-03 0.291520651873E-03 0.301423303092E-03 0.311450514331E-03 0.321603852360E-03 0.331884903659E-03 0.342295274664E-03 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mgb2.fdf
Description: 2852257178-mgb2.fdf
mgb2-phonon.fdf
Description: 3931504559-mgb2-phonon.fdf
mgb2-siesta.fdf
Description: 2762946709-mgb2-siesta.fdf
