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1
sorry i missed the Webinar: Introduction to Molecular Dynamics Simulations with VNL and ATK

where can i downloads references about Molecular Dynamics Simulations Webinar,like slice ?

Thank you very much

2
is there any way to calculate the transmission spectrum gap from the transmissionspectrum.nc?

a script maybe better :)

Thank you very much!

3
How to calculate the energy by DFT-mGGA?
Thank you!

4
What are the detailed differents between Optimize Geometry in Device Configuration and Optimize Geometry in Bulk Configuration?

Thank you very much!

6
why no periodic characteristic in left electrode?
Thank you very much!

7
General Questions and Answers / DD DM in the log file
« on: July 10, 2016, 14:27 »
what are the meanings of DD & DM in the log file Thank you!

8
When I get the phonon band structure,Y-axis is meV. How to convert to THz?

E=(h/2pi)*w?

Thank you very much!

9
1.What the relationship among DeviceDensityOfStates, LocalDeviceDensityOfStates  and LocalDeviceDensityOfStates ?
2.What the relationship among Electrostatic Difference Potential, Hartree Difference Potential and Hartree Potential?
Thank you very much!

10
General Questions and Answers / Vacuum potential
« on: May 26, 2016, 16:11 »
How to calculate the vacuum potential? use the effective potential or electrodifferencepotential?

I think electrostatic potential maybe better.But  ATK cannot calculate it ,isn't it?

I just want to use vacuum potential to do band aligning in the slab model(two material's  vertical interface).

Thank you very much!

11
Future Releases / 2016.dev
« on: May 25, 2016, 04:40 »
When can we use the 2016.dev? Thank you !

12
Dear all,
  In the last part of the tutorials (http://docs.quantumwise.com/tutorials/device_relaxation.html).I used device.py (http://docs.quantumwise.com/_downloads/device.py)

something wrong:
Traceback (most recent call last):
  File "device.py", line 24, in <module>
    device = opt.run()
  File "C:\Users\123\Desktop\device\optimize.py", line 291, in run
    xopt = opt.run()
  File "C:\Users\123\Desktop\device\optimize.py", line 202, in run
    self.res = minimize_scalar(self.f, bracket=bracket, options={'xtol':self.xtol, 'maxiter':50})
  File ".\build\lib\site-packages\scipy\optimize\_minimize.py", line 473, in minimize_scalar
  File ".\build\lib\site-packages\scipy\optimize\optimize.py", line 1796, in _minimize_scalar_brent
   
  File ".\build\lib\site-packages\scipy\optimize\optimize.py", line 1640, in optimize
   
  File ".\build\lib\site-packages\scipy\optimize\optimize.py", line 1617, in get_bracket_info
   
  File ".\build\lib\site-packages\scipy\optimize\optimize.py", line 1932, in bracket
   
  File "C:\Users\123\Desktop\device\optimize.py", line 188, in f
    y = self.total_energy(x)
  File "C:\Users\123\Desktop\device\optimize.py", line 277, in totalEnergy
    self.nc2, force)
  File "C:\Users\123\Desktop\device\optimize.py", line 103, in doRelax
    optimizer_method=LBFGS())
  File ".\zipdir\NL\Dynamics\Optimization\OptimizeGeometry.py", line 310, in OptimizeGeometry
  File ".\zipdir\NL\Dynamics\Optimization\OptimizeGeometry.py", line 376, in runRelaxation
  File ".\zipdir\NL\Dynamics\ASEAtomsInterface.py", line 289, in get_forces
  File ".\zipdir\NL\Dynamics\ASEAtomsInterface.py", line 164, in _update
  File ".\zipdir\NL\Dynamics\Optimization\OptimizeGeometry.py", line 237, in <lambda>
  File ".\build\lib\site-packages\tremolox\TremoloBaseCalculator.py", line 382, in _simplifiedCalculateTotalEnergy
  File ".\zipdir\NL\CommonConcepts\Configurations\AtomicConfiguration.py", line 1072, in update
  File ".\build\lib\site-packages\tremolox\TremoloBaseCalculator.py", line 216, in _update
  File ".\build\lib\site-packages\tremolox\TremoloBaseCalculator.py", line 712, in _configure_tremolo_model
  File ".\build\lib\site-packages\tremolox\TremoloXPotentialSet.py", line 11484, in _register
RuntimeError: Particle S is not defined in the potential!

need your help! Thank you !

13
Thank you very much

14
Thankyou

15
Dear QuantumWise Staff,

How to plot the pic? Thank you very much

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