Messages

16

Scripts, Tutorials and Applications / Re: An Error for calculating the current of LiH2 chain

« on: March 28, 2010, 15:27 »

Thanks for your helps. The error have been  resolved already. Beyond my imagination, the error comes from the Clerical error of VNL2010.02 tutorial. And the key error is the "[1]" . It should be changed to "

• " if the nc file has only one result of transmissionspectrum. And the numbers in square brackets is respond to the transmissionspectrum in the nc file.

17

Scripts, Tutorials and Applications / Re: An Error for calculating the current of LiH2 chain

« on: March 28, 2010, 11:59 »

Probably your problem can be solved by changing the script as follows:
before)
transmission_spectrum = nlread("LiH2.nc",Transmission Spectrum)
after)
transmission_spectrum = nlread("LiH2.nc",TransmissionSpectrum)[0]


Please note that an index starts from not "1" but "0" in Python.
I guess there is only one Transmission data in your "LiH2.nc" and that's why you got the error message "IndexError: list index out of range" in the first calculation.

Thank you for your reply. According to your suggestion I modified the script from"[1]" to "

• ". the error still exist as following:

+ -------------------------------------------------------------
| NanoLanguageScript execution started
+ -------------------------------------------------------------
  File "c:\docume~1\admini~1\locals~1\temp\0927007110504342.py", line 4
    transmission_spectrum = nlread("LiH2.nc",Transmission Spectrum)[0]
                                                                 ^
SyntaxError: invalid syntax
NanoLanguageScript execution failure
+ -------------------------------------------------------------
| NanoLanguageScript execution finished
+ -------------------------------------------------------------

the script of "current.py" is copied from VNL2010.02 tutorial. In addition, I normally don't think such a  simple error exist in a tutorial of famous software,like VNL. I am confused still for a error in such simple script.

18

Scripts, Tutorials and Applications / Re: An Error for calculating the current of LiH2 chain

« on: March 28, 2010, 11:23 »

#read the transmission spectrum
transmission_spectrum = nlread("LiH2.nc",TransmissionSpectrum)[1]

Update the above with the following:
transmission_spectrum = nlread("LiH2.nc",TransmissionSpectrum)

I have tried the script changing following the suggestion above,but I fail still. This time the error as following:
+ -------------------------------------------------------------
| NanoLanguageScript execution started
+ -------------------------------------------------------------
  File "c:\docume~1\admini~1\locals~1\temp\4346177520497036.py", line 4
    transmission_spectrum = nlread("LiH2.nc",Transmission Spectrum)
                                                                 ^
SyntaxError: invalid syntax
NanoLanguageScript execution failure
+ -------------------------------------------------------------
| NanoLanguageScript execution finished

19

Scripts, Tutorials and Applications / An Error for calculating the current of LiH2 chain

« on: March 28, 2010, 07:36 »

According to the VNL2010.02 tutorial, I used the current.py after the calculating of transmission Spectrum for getting the current of LiH2 chain. The script of "current.py" is copied from tutorial as following:
from NanoLanguage import *

#read the transmission spectrum
transmission_spectrum = nlread("LiH2.nc",TransmissionSpectrum)[1]

#calculate current
current = transmission_spectrum.current()

#print results
print 'current = ', current

Dropping this script on the Job Manager produced the following error:
+ -------------------------------------------------------------
| NanoLanguageScript execution started
+ -------------------------------------------------------------
Traceback (most recent call last):
  File "c:\docume~1\admini~1\locals~1\temp\4130483409169978.py", line 4, in <module>
    transmission_spectrum = nlread("LiH2.nc",TransmissionSpectrum)[1]
IndexError: list index out of range
NanoLanguageScript execution failure
+ -------------------------------------------------------------
| NanoLanguageScript execution finished
+ -------------------------------------------------------------

Why did I fail in accordance with the operation of VNL2010.02 tutorial?