Topics

1

General Questions and Answers / Problem with Bandstructure

« on: November 19, 2016, 14:58 »

Hi

I am trying to calculate the band structure of halite.
I am getting the following error in the output file.

Error in routine pw_readfile (1):
     error opening xml data file

Initially I have made a folder named halite to store expected calc.save folder and calc.wfc file.
I have attached the file that I am trying to run. Please go through and help me to rectify the errors.

2

General Questions and Answers / about pv.x

« on: November 10, 2016, 15:06 »

What is the meaning of following abbreviations in the file generated using ev.x

VOL_ENE_EFIT_DELTA_P_GIBBS

3

General Questions and Answers / Problem with DOS calculation

« on: October 21, 2016, 15:41 »

I am not able to calculate DOS calculation part of the example-Silicon bandstructure and DOS using VNL and Quantum ESPRESSO provided at the following link:
http://docs.quantumwise.com/tutorials/espresso_bs_dos/espresso_bs_dos.html

I am trying to repeat the example on Windows platform.
For running the DOS calculation on cmd prompt, I am using the following command:
dos -input dos.in> dos.out
The error received on cmd is STOP 1.

On VNL(version VNL-ATK 2016.2), following error message is received, titled as 'OutputLabFloorPlugin error'
Traceback (most recent call last):
  File ".\zipdir\NL\GUI\MainWindow\LabFloor\LabFloorModel.py", line 234, in load
  File "C:\Program Files (x86)\QuantumWise\VNL-ATK-2016.2\Lib\site-packages\AddOns\QuantumEspressoPlugins\OutputFilters\OutputLabFloorPlugin.py", line 116, in load
    data = readBandstructure(filename)
  File "C:\Program Files (x86)\QuantumWise\VNL-ATK-2016.2\Lib\site-packages\AddOns\QuantumEspressoPlugins\OutputFilters\BandstructureReader.py", line 248, in readBandstructure
    eigenvalues_up = readEigenvalueSection(f, number_of_kpoints)
  File "C:\Program Files (x86)\QuantumWise\VNL-ATK-2016.2\Lib\site-packages\AddOns\QuantumEspressoPlugins\OutputFilters\BandstructureReader.py", line 416, in readEigenvalueSection
    raise NLError('Error in reading QuantumEspresso band structure energies.')
NLError: Error in reading QuantumEspresso band structure energies.

I have attached the files, that I am trying to run. Please go through if required.