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Topics - sergio

Pages: [1] 2
1
General Questions and Answers / non-adiabatic molecular dynamics
« on: August 16, 2016, 17:43 »
Hi,

I would like to know the possibility of performing non-adiabatic molecular dynamics calculations.

Thanks for your reply,


2
General Questions and Answers / Capacitance-Bias Variation
« on: March 17, 2015, 20:50 »
Hi,
I have followed http://quantumwise.com/publications/tutorials/item/511-calculation-of-atomic-scale-capacitance
to reveal the Capacitance -Bias variation of a device structure. Using the mulliken-analysis, for my device, I have obtained the capacitance as +1.54625e-20 Farad. But when I have plotted Capacitance-Bias variation it gives a negative capacitance varying from approximately -2.0e-20 to -1.54625e-20. So it is almost bias independent and converged to the capacitance that I have obtained. But the variation is negative but should be positive, what is the mistake here? Thanks for your help.

3
General Questions and Answers / DFTB, halorg and mio problem
« on: November 10, 2014, 13:37 »
Hi,

I am trying to perform a calculation using dftb through the corresponding parameter halorg obtained in dftb.org website. It says halorg requires mio. Thus I have downloaded both halorg and mio folders and copied them under the ...\atkpython\share\tightbinding\dftb\  but in script generator I was not able to get the halorg under the Predefined Slater-Koster basis set.
Could you please write the possible reason of that?

Thanks,


4
General Questions and Answers / Objects in the nc file disappear
« on: September 29, 2013, 10:24 »
Hi,

It is very strange that when I try to add the optical spectrum to a converged nc file all the the objects in the nc file disappear and nc file shows nothing. 
Could you please explain the reason?
Thanks,

5
General Questions and Answers / "No voltage drop data in file"
« on: May 14, 2013, 23:45 »
Hi,

I have constructed a NetCDF file which contains Device configuration and 10 voltage drops for biases from 0.1 V to 1.0 V. For each voltage drop the object ID was named as "Grid Values" using the script given in the mini-tutorials. When I drop the this NetCDF file to the "Analyzer" through the "voltage_drop_analyzer.py" file, I have encountered with the error "No voltage drop data in file".

How can I resolve this problem?

Thanks,

6
General Questions and Answers / AttributeError: electrodeDensityMatrixCalculator
« on: March 14, 2013, 15:16 »
Hi,

During a Device calculation using atk 11.2.3, I have encountered the following error:

Traceback (most recent call last):
  File "./zipdir/NL/Calculators/BulkCalculatorInterface.py", line 183, in _update
  File "./zipdir/NL/Calculators/LCAOCalculator/LCAOCalculator.py", line 1019, in scfLoop
  File "./zipdir/NL/Calculators/LCAOCalculator/LCAOCalculator.py", line 733, in scfLoopHamiltonian
  File "./zipdir/NL/Calculators/GenericParameters/CheckpointHandler.py", line 127, in _storeIfNecessary
  File "./zipdir/NL/CommonConcepts/Configurations/DeviceConfiguration.py", line 570, in _nlsave
  File "./zipdir/NL/Calculators/HuckelCalculator/ExtractState.py", line 48, in extractElectrodeState
  File "./zipdir/NLEngine.py", line 851, in <lambda>
  File "./zipdir/NLEngine.py", line 64, in _swig_getattr
AttributeError: electrodeDensityMatrixCalculator
/home/QuantumWise/atk-11.2.3/atkpython/bin/atkpython: line 3: 10516 Segmentation fault      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 $*

Could you please explain the reason of this error?

7
General Questions and Answers / AttributeError: 'NoneType' object has no attribute 'electrodeVoltages'
« on: December 15, 2012, 23:19 »
Hi,

When I have used the script "I-V curve and voltage drop" under the "Mini-tutorials" I have encountered the following error:

 Traceback (most recent call last):
  File "I-V_Analysis.py", line 16, in <module>
biases = [float(conf.calculator().electrodeVoltages()[0]-conf.calculator().electrodeVoltages()[1]) for conf in configurations] 
AttributeError: 'NoneType' object has no attribute 'electrodeVoltages'


Thanks for your help,


8
General Questions and Answers / Custom Analyzer
« on: December 14, 2012, 14:51 »
Hi,

Using the Custom Analyzer, I am not able to get spin dependent conductance and I-V curve. Upon dropping the nc file into the Analyzer one can get only spin independent curves. How is possible to obtain spin dependent curves?

Thanks,

9
General Questions and Answers / MGGA gives error: "Diagonalization did not converge" and "mathutils.cpp:1086"
« on: September 28, 2012, 23:44 »
Hi,

Currently I am studying on ZnO sheet, through atk 12.2, the latest version. I have chosen MGGA in order to analyze the band structure. But it  gives the following error:   

Calculating Eigenvalues    :
** Back Engine Exception : Diagonalization did not converge
** Location of Exception : mathutils.cpp:1086

This application has requested the Runtime to terminate it in an unusual way.
Please contact the application's support team for more information

I wonder what the problem is...
Thanks for your help,

10
General Questions and Answers / vnl_exec: Fatal IO error: client killed
« on: July 21, 2012, 16:08 »
Hi,

I have encountered the error

vnl_exec: Fatal IO error: client killed

when I try to open the vnl using terminal window, what can be the reason?

Thanks for your help,

11
General Questions and Answers / Charge density around the Fermi energy?
« on: December 26, 2011, 22:46 »
Hi,

How can we get the charge density, for each spin direction, at energies close to the Fermi energy (or for a specific energy interval) for a two probe system?

12
General Questions and Answers / Exporting images in eps, in ATK 11.2.3
« on: August 8, 2011, 12:26 »
Hi,

In ATK 11.2.3, it is not possible to export images (transmission spectrum, device configuration etc.) in eps format to be used in latex. Is there a way to export in this format?

Thanks,

13
General Questions and Answers / NLScopeExecutionError: global name 'len' is not defined
« on: April 20, 2011, 07:25 »
Hi,

I am using ATK 11.2.2. I have written a script (regarding construction of a bulk configuration) which works, without any problem, upon sending it directly to the job manager. However when I drop it on "Builder" or "Viewer" it gives an error:
 
global name 'len' is not defined

In detailed error:

Traceback (most recent call last):
  File "./zipdir/NL/GUI/DragAndDrop/DropReceiver.py", line 41, in handleDrop
  File "./zipdir/NL/NanoLanguage/ScopeExecuter.py", line 59, in execute
NLScopeExecutionError: global name 'len' is not defined

Thanks for you reply.

14
General Questions and Answers / NanoLanguageScript execution failure
« on: November 9, 2010, 13:14 »
Hi,

I am trying to consider the transport properties of some systems consisting of Na atoms. The job starts and makes calculations regading device, left and right electrode. But when the calculation, concerning Equivalent Bulk, starts the job almost freezes and after a while gives the following error:

Equivalent Bulk  [Started Tue Nov  9 11:24:41 2010]                          |
|                                                                              |
+------------------------------------------------------------------------------+
/home/scaliskan/QuantumWise/atk-10.8.0/atkpython/bin/atkpython: line 3:  5046 Killed                  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 $*
NanoLanguageScript execution failure
+------------------------------------------------------------------------------+
| NanoLanguageScript execution finished                                        |
+---------------------------------------------------------------

By the way I continue to run 10.8.0, since in 10.8.2  VNL closes down (in linux64) directly without giving any error(topic=816)

Thanks,

15
Installation and License Questions / Import error:.../_path.so: undefined symbol: _ZNSs4_Rep20_S_empty_rep_storageE
« on: October 8, 2010, 09:44 »
Hi,
I have installed ATK 10.8.2. At the end of the calculation the following error appears:

Traceback (most recent call last):
  File "/tmp/0835619392553552.py", line 33, in <module>
    import pylab
  File "./build/atkpython/lib/python2.6/site-packages/pylab.py", line 1, in <module>
  File "./build/atkpython/lib/python2.6/site-packages/matplotlib/pylab.py", line 216, in <module>
  File "./build/atkpython/lib/python2.6/site-packages/matplotlib/mpl.py", line 1, in <module>
  File "./build/atkpython/lib/python2.6/site-packages/matplotlib/artist.py", line 6, in <module>
  File "./build/atkpython/lib/python2.6/site-packages/matplotlib/transforms.py", line 34, in <module>
ImportError: /home/scaliskan/QuantumWise/atk-10.8.2/atkpython/lib/python2.6/site-packages/matplotlib/_path.so: undefined symbol: _ZNSs4_Rep20_S_empty_rep_storageE
NanoLanguageScript execution failure

How can I resolve that problem?

Thanks,

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