Hi siesta users When Siesta calculates the DM, in the output file the following warnings appears: To remove the warnings, I have repeatedly changed the unit cell That means I bring up the unit cell to lattice vectors distance from the edge atoms is much But each time the following errors will appear Can any one help me?
siesta: WARNING: Atoms 5 46 too close: rij = 0.000003 Ang siesta: WARNING: Atoms 6 48 too close: rij = 0.000003 Ang siesta: WARNING: Atoms 9 114 too close: rij = 0.000008 Ang siesta: WARNING: Atoms 10 116 too close: rij = 0.000008 Ang siesta: WARNING: Atoms 11 162 too close: rij = 0.000011 Ang siesta: WARNING: Atoms 12 164 too close: rij = 0.000011 Ang siesta: WARNING: Atoms 13 218 too close: rij = 0.000016 Ang siesta: WARNING: Atoms 14 220 too close: rij = 0.000016 Ang siesta: WARNING: Atoms 45 46 too close: rij = 0.000000 Ang siesta: WARNING: Atoms 47 48 too close: rij = 0.000000 Ang siesta: WARNING: Atoms 113 114 too close: rij = 0.000000 Ang siesta: WARNING: Atoms 115 116 too close: rij = 0.000000 Ang siesta: WARNING: Atoms 161 162 too close: rij = 0.000002 Ang siesta: WARNING: Atoms 163 164 too close: rij = 0.000002 Ang siesta: WARNING: Atoms 217 218 too close: rij = 0.000004 Ang siesta: WARNING: Atoms 219 220 too close: rij = 0.000004 Ang siesta: WARNING: Atoms 253 294 too close: rij = 0.000003 Ang siesta: WARNING: Atoms 254 296 too close: rij = 0.000003 Ang siesta: WARNING: Atoms 257 362 too close: rij = 0.000008 Ang siesta: WARNING: Atoms 258 364 too close: rij = 0.000008 Ang siesta: WARNING: Atoms 259 410 too close: rij = 0.000011 Ang siesta: WARNING: Atoms 260 412 too close: rij = 0.000011 Ang siesta: WARNING: Atoms 261 466 too close: rij = 0.000016 Ang siesta: WARNING: Atoms 262 468 too close: rij = 0.000016 Ang siesta: WARNING: Atoms 293 294 too close: rij = 0.000000 Ang siesta: WARNING: Atoms 295 296 too close: rij = 0.000000 Ang siesta: WARNING: Atoms 361 362 too close: rij = 0.000000 Ang siesta: WARNING: Atoms 363 364 too close: rij = 0.000000 Ang siesta: WARNING: Atoms 409 410 too close: rij = 0.000002 Ang siesta: WARNING: Atoms 411 412 too close: rij = 0.000002 Ang siesta: WARNING: Atoms 465 466 too close: rij = 0.000004 Ang siesta: WARNING: Atoms 467 468 too close: rij = 0.000004 Ang New_DM. Step: 1 Initializing Density Matrix... InitMesh: MESH = 384 x 384 x 64 = 9437184 InitMesh: Mesh cutoff (required, used) = 100.000 107.843 Ry * Maximum dynamic memory allocated = 920 MB Error in Cholesky factorisation in cdiag ERROR STOP from Node: 0 Error in Cholesky factorisation in cdiag ERROR STOP from Node: 0 Thanks
