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: 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
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!
