Messages

1

General Questions and Answers / Re: Lumo-Homo level from Molecular energy spectra log file

« on: May 7, 2014, 12:32 »

Dear kstokbro,

herewith i have attached the script. kindly help in finding where i went wrong

thanks in advance

2

General Questions and Answers / Lumo-Homo level from Molecular energy spectra log file

« on: May 7, 2014, 10:46 »

Sir,

Kindly help me in finding Homo-Lumo from the Molecular energy spectra log file attached herewith..

3

General Questions and Answers / Re: Math Exception Error - reg.

« on: December 10, 2012, 04:22 »

Dear sir,

When it about to execute transmission spectra i get this error. I got dos result for 0v but it cant execute transmission spectra for 0v.

4

General Questions and Answers / Math Exception Error - reg.

« on: December 9, 2012, 14:38 »

Dear sir,

when i use two different metals( example : au as left electrode and ag as right electrode) as electrode in two probe molecular junction configuration, i am getting following error.
 
[student@localhost electrode]$ mpiexec -n 4 atkpython test1.py > test1.log
terminate called after throwing an instance of 'MathException'
terminate called after throwing an instance of 'MathException'
terminate called after throwing an instance of 'MathException'
/opt/QuantumWise/atk-11.8.2/atkpython/bin/atkpython: line 3: 14320 Aborted                 PSEUDOPOTENTIALS_PATH=$EXEC_DIR/../share/pseudopotentials GPAW_SETUP_PATH=$EXEC_DIR/../share/gpaw-setups/ PYTHONHOME=$EXEC_DIR/.. PYTHONPATH= LD_LIBRARY_PATH=$EXEC_DIR/../lib $EXEC_DIR/atkpython_exec $*
terminate called after throwing an instance of 'MathException'
[student@localhost electrode]$

Pls find the script file attached herewith (very sorry for not attaching the file in previous case). Please kindly consider my case and help me to solve the problem, as i am new to work in this tool.

5

General Questions and Answers / Usage of Nano tubes as electrode in two probe molecular junction - reg.

« on: October 24, 2012, 13:16 »

I want to know whether it is possible to use Nano tubes as electrode in two probe molecular junction, instead of Au electrodes in VNL tool bar. I want to fuse molecule in between nano tubes as i do in molecular junction. If so, what are the steps to be fallowed.

6

General Questions and Answers / Re: Usage of Gaussian Atomic Coordinates in VNL tool bar - reg.

« on: October 24, 2012, 05:34 »

i have extracted gaussian Coordinates. How i can import it to VNL tool.