Problem with DOS calculation

[Navdeep]

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.

[Navdeep]

In addition to that I am getting the following error message in dos.out file

 Serial version
*** namelist &inputpp no longer valid: please use &dos instead

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine dos (1):
     reading dos namelist
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...


Please suggest the possible remedies for this problem.

[Jess Wellendorff]

As instructed in the tutorial, you should preferentially use outdir='silicon' in the ESPRESSO input files.

However, this does not fully explain the errors you get.
1) What version of the ESPRESSO plugin for VNL are you using? 2.2 is the latest version. Use the Plugin Manager to check.
2) What version of ESPRESSO are you running? Seems to work fine with PWSCF v5.4.0 on my machine.

[Navdeep]

I took care of your remarks.

1) version of the ESPRESSO plugin for VNL is 2.2(latest version).
2) The version of the ESPRESSO, on which I was trying earlier was 5.3.0.
Now I tried on versions 5.4.0 and 6.0. But the error received remains the same.

Any more ideas?

[Jess Wellendorff]

OK, let's investigate the band structure first. I attach 2 input files that I know for a fact work on my machine. Please run
$ pw.x < scf.in > scf.out
and then
$ pw.x < bs.in > bs.out
You should then be able to visualize the band structure using VNL.

[Navdeep]

The run was successful.

[Daniele Stradi]

Did you manage to visualize the band structure as Jess said? Does the problem persist?

[Navdeep]

Yes I visualized the band structure.
The problem is with DOS calculation, I am still getting the same old error.

[Jess Wellendorff]

OK, then let's move on to the DOS calculation. Please run the 2 input files attached:

Code

pw.x < nscf.in > nscf.out

and

Code

dos.x < dos.in > dos.out

The file silicon.dos should be produced and can be plotted using the VNL 2D Plot, see attached PNG.

[Navdeep]

The files actually did work and the 2D plot was visible. Thank you so much.
But this whole exercise left me imagining as I am not able to spot what was the error earlier. How do the things work?

[Petr Khomyakov]

To figure out the actual error, you may compare your original espresso input files with the ones provided by Jess. I would guess that the problem might be explained by the following note

 "The DOS is written to the file identified by fildos. It is very important that it is named the same as outdir plus the .dos extension. Otherwise, VNL will not be able to properly identify the file as a QE DOS file."

that is given in the tutorial on "Silicon bandstructure and DOS using VNL and Quantum ESPRESSO", see http://docs.quantumwise.com/tutorials/espresso_bs_dos/espresso_bs_dos.html.