16
General Questions and Answers / wrong results got by Surface Model in 2016.0
« on: July 23, 2016, 04:25 »
why no periodic characteristic in left electrode?
Thank you very much!
Thank you very much!
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17
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!
18
General Questions and Answers / Re: How to convert meV to THz in phonon band structure?
« on: July 4, 2016, 11:26 »
Can we know a specific line in phonon band structure own to which mode ?
19
General Questions and Answers / Re: How to convert meV to THz in phonon band structure?
« on: July 4, 2016, 11:15 »
When I get the phonon band structure?How to know a specific line own to which mode and to which atom ?Thanks !
20
General Questions and Answers / How to convert meV to THz in phonon band structure?
« on: July 4, 2016, 10:54 »
When I get the phonon band structure,Y-axis is meV. How to convert to THz?
E=(h/2pi)*w?
Thank you very much!
E=(h/2pi)*w?
Thank you very much!
21
General Questions and Answers / DensityOfStates and Potential
« on: June 12, 2016, 09:26 »
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!
2.What the relationship among Electrostatic Difference Potential, Hartree Difference Potential and Hartree Potential?
Thank you very much!
22
General Questions and Answers / Re: Vacuum potential
« on: May 30, 2016, 09:08 »
so in my second calculation(2nd pic),the chemical potential is the vaccum potential?needn't any shift?
23
General Questions and Answers / Re: Vacuum potential
« on: May 30, 2016, 02:18 »
But in my model , both sides(left and right sides)are vacuum?
the distance from the chemical potential to the vacuum level should be the left one or the right one in the effective potential pic above?or the average value between left and right?
Thank you for your time !
the distance from the chemical potential to the vacuum level should be the left one or the right one in the effective potential pic above?or the average value between left and right?
Thank you for your time !
24
General Questions and Answers / Re: Vacuum potential
« on: May 29, 2016, 18:06 »
I tried it. And got the pic. How to get vacuum potential ?(I got the chemical potential)
Thank you!
Thank you!
25
General Questions and Answers / Re: Vacuum potential
« on: May 29, 2016, 16:11 »
From the pic we can see ,the effective potential isn't flat in the vacuum region
In my script
vector_c = [0.0, 0.0, 100.0]*Angstrom
boundary_conditions(in the c direction)= [DirichletBoundaryCondition,DirichletBoundaryCondition]]
How to get the reasonable vacuum potential?Must add ghost atom?
Thank you very much!
In my script
vector_c = [0.0, 0.0, 100.0]*Angstrom
boundary_conditions(in the c direction)= [DirichletBoundaryCondition,DirichletBoundaryCondition]]
How to get the reasonable vacuum potential?Must add ghost atom?
Thank you very much!
26
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!
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!
28
General Questions and Answers / Re: 1T'-MoS2 lattice structure
« on: May 6, 2016, 11:05 »
need help too
29
General Questions and Answers / Guide on how to relax a device system
« on: April 20, 2016, 14:32 »
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 !
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 !
30
General Questions and Answers / Can you help me find any papers used by ATK DFT+U for chromium
« on: April 18, 2016, 16:49 »
Thank you very much