Hello *隆小江* *can you tell me how to calculate the current in siesta siesta, or send to me your fdf file *
2012/4/4 隆小江 <[email protected]> > dear siesta users, > I run a current calculation of a carbon cluster with transietsa, the > results seems very strange, it came out a sharp decline when the voltage > grow up to 1.6 eV. The results are following: > 1.00000000E-01 9.56745844E-06 > 2.00000000E-01 2.03507592E-05 > 3.00000000E-01 3.04331119E-05 > 4.00000000E-01 4.11796695E-05 > 5.00000000E-01 5.01499090E-05 > 6.00000000E-01 5.75807873E-05 > 7.00000000E-01 6.53065881E-05 > 8.00000000E-01 6.88701046E-05 > 9.00000000E-01 6.76489045E-05 > 1.00000000E+00 6.87465768E-05 > 1.10000000E+00 7.08147339E-05 > 1.20000000E+00 7.11385517E-05 > 1.30000000E+00 7.42163843E-05 > 1.40000000E+00 6.37244894E-07 > 1.60000000E+00 1.60611443E-07 > 1.80000000E+00 6.35249126E-07 > 1.90000000E+00 1.17008648E-06 > the left is voltage, the right is current > I was so confused about this. > > I have met another problem, that is an erro in compiling denchar, I have > make siesta and transieta successfully, when I make denchar, an erro came > out: > lxj@ubuntu:~/soft/siesta-3.0-b/Util/Denchar/Src$ make denchar > fpp: warning: cannot remove MPI - not a predefined macro > fpp: warning: cannot remove CDF - not a predefined macro > fpp: warning: cannot remove MPI - not a predefined macro > fpp: warning: cannot remove CDF - not a predefined macro > fpp: warning: cannot remove MPI - not a predefined macro > fpp: warning: cannot remove CDF - not a predefined macro > fpp: warning: cannot remove MPI - not a predefined macro > fpp: warning: cannot remove CDF - not a predefined macro > fpp: warning: cannot remove MPI - not a predefined macro > fpp: warning: cannot remove CDF - not a predefined macro > fpp: warning: cannot remove MPI - not a predefined macro > fpp: warning: cannot remove CDF - not a predefined macro > fpp: warning: cannot remove MPI - not a predefined macro > fpp: warning: cannot remove CDF - not a predefined macro > fpp: warni ng: cannot remove MPI - not a predefined macro > fpp: warning: cannot remove CDF - not a predefined macro > fpp: warning: cannot remove MPI - not a predefined macro > fpp: warning: cannot remove CDF - not a predefined macro > fpp: warning: cannot remove MPI - not a predefined macro > fpp: warning: cannot remove CDF - not a predefined macro > denchar.f(21): warning #6536: Only rename information from the ONLY > qualifiers for this external module will be processed since all entities > from the external module have been declared public [PARALLEL] > USE PARALLEL > ----------^ > denchar.f(25): error #6580: Name in only-list does not exist. [NODE] > use parallel, only: nodes, node, ionode > ---------------------------------^ > denchar.f(25): error #6580: Name in only-list does not exist. [IONODE] > use parallel, only: nodes, node, ionode > --- ------------------------------------^ > denchar.f(162): error #6404: This name does not have a type, and must have > an explicit type. [NODE] > node = 0 > ------^ > denchar.f(163): error #6404: This name does not have a type, and must have > an explicit type. [IONODE] > ionode = .true. > ------^ > denchar.f(163): error #6303: The assignment operation or the binary > expression operation is invalid for the data types of the two operands. > ionode = .true. > ---------------^ > compilation aborted for denchar.f (code 1) > make: *** [denchar.o] > > I am very appreciate for any of your response, thanks! > > > -- *Nibras Mossa Umran* *PhD,Research Scholar * *Panjab University ** * *Chandigarh** * *I**ndia.*
