On 08/02/2011 06:27 AM, Henrik Löfås wrote:
2011/8/2 Hongyi Zhao <[email protected] <mailto:[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.
*second error*? which do you refer to? Do you mean the one with the following setting: ----------- LatticeConstant 1.0 Ang %block LatticeParameters 35.000000 35.000000 35.000000 90.000000 90.000000 90.000000 %endblock LatticeParameters --------------
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?
I've run both of them with the NP=1, and get the same errors. Any hints? Regards
Best regards Henrik
-- Hongyi Zhao <[email protected]> Institute of Semiconductors, Chinese Academy of Sciences GnuPG DSA: 0xD108493
