2011/8/2 Hongyi Zhao <[email protected]> > > Any furthermore, if some stuff are comments, I think a # symbol should > be put before it. I know the fdf format itself is very flexible, but I > think, even so, we should also follow some common programming practices > ;-) Otherwise, it maybe so elusive for us to understand the fdf file and > make fdf file looks confusing, especially for newbies ;-) > For example, on this list, I've seen for several times there are people > who like to use lines like the following in the fdf files: > > **************************************** > or > ========================== > > But I think this is not a good programming practice though they will not > affect the normal operation of siesta ;-)
Yes, this is just a matter of taste. > > I also think so, but I've tried to do so with a even large box but failed > to run it at the end. > Say, I've tried with the following box: > > -------- > LatticeConstant 1.0 Ang > %block LatticeParameters > 35.000000 35.000000 35.000000 90.000000 90.000000 90.000000 > %endblock LatticeParameters > ------------ > > > > And I meet the following errors: > > > ----------- > MINVEC: BASIS VECTORS ARE LINEARLY DEPENDENT > MINVEC: BASIS VECTORS ARE LINEARLY DEPENDENT > ERROR STOP from Node: 13 > > MINVEC: BASIS VECTORS ARE LINEARLY DEPENDENT > ERROR STOP from Node: 9 > redata: Net charge of the system = 0.0000 |e| > redata: Max. number of SCF Iter = 50 > > As for your second error, have you checked your compilation of SIESTA? For me the files you sent run without any problem. As it seems the nodes crashes independently which I guess indicates that it is something wrong with the parallell-compilation. Have you tried to run it as a serial job? Best regards Henrik
