> Hi > > I'm having trouble getting onto the mail to ask this question. > > I generated a .DRHO file (seems to be a binary file) using SIESTA-2.0.2 > but grid2cube fails with this error > > Reading grid data from file h2o.DRHO > > Cell vectors > > 3.939510275336585E-082 5.318890987668247E-315 0.000000000000000E+000 > 0.000000000000000E+000 6.681110345654526E-257 5.317086417837468E-315 > 0.000000000000000E+000 0.000000000000000E+000 2.228164141988374E+108 > > Grid mesh: 0 x 16 x 0 > > nspin = 32 > > nspin must be either 1 or 2 > > It seems to want an ASCII file. Can SIESTA output an ASCII .DRHO density > file. > > Nigel >
Dear Nigel, apparently the reason is an incompatibility of binary formats, please make sure that you have grid2cube compiled on the same machine/architecture as SIESTA best regards Andrei Postnikov
