Messages

1

General Questions and Answers / Re: Problem in using band structure analyzer tool of virtual nano lab

« on: July 12, 2016, 16:33 »

Dear Mr.Jess Wellendorff
thanks for the efforts you put in this issue. I have updated my espresso package from 4.3.2 to 5.4.0 and now it is compatible with the virtual nano lab and working fine. Once again, I really appreciate your response in this matter. 

2

General Questions and Answers / Re: Problem in using band structure analyzer tool of virtual nano lab

« on: July 9, 2016, 11:24 »

here is the input and output files zip folder attached with this email. it includes the input and out put files of silicon example (as given in the tutorial of virtual nano lab)

3

General Questions and Answers / Re: Problem in using band structure analyzer tool of virtual nano lab

« on: July 4, 2016, 12:10 »

Yes I set the verbosity level to 'high'. but I am still facing the same problem.
here is the detail  of the error shown by the VNL message box

"
Traceback (most recent call last):
  File ".\zipdir\NL\GUI\MainWindow\LabFloor\LabFloorModel.py", line 239, in load
  File "C:\Program Files (x86)\QuantumWise\VNL-ATK-2015.1\Lib\site-packages\AddOns\QuantumEspressoPlugins\OutputFilters\OutputLabFloorPlugin.py", line 116, in load
    data = readBandstructure(filename)
  File "C:\Program Files (x86)\QuantumWise\VNL-ATK-2015.1\Lib\site-packages\AddOns\QuantumEspressoPlugins\OutputFilters\BandstructureReader.py", line 116, in readBandstructure
    eigenvalues_up = readEigenvalueSection(f, number_of_kpoints)
  File "C:\Program Files (x86)\QuantumWise\VNL-ATK-2015.1\Lib\site-packages\AddOns\QuantumEspressoPlugins\OutputFilters\BandstructureReader.py", line 283, in readEigenvalueSection
    raise NLError('Error in reading QuantumEspresso band structure energies.')
NLError: Error in reading QuantumEspresso band structure energies.
"

4

General Questions and Answers / Problem in using band structure analyzer tool of virtual nano lab

« on: July 3, 2016, 20:31 »

Hello every one!,
I am using Quantum espresso with  virtual nano lab as GUI. As a beginner, I am following the  tutorial of silicon which has been provided on virtual nano lab website (http://quantumwise.com/publications/tutorials/item/875-virtual-nanolab-as-gui-for-quantum-espresso).
I have achieved the scf calculation for silicon and have analyzed the results using VNL. But when I tried to do band structure calculations and tried  to analyze it using band structure analyzer of VNL, I am facing with the error

"Error in reading QuantumEspresso band structure energies"

I could not resolve this issue.
Plz help me in this regard.