Messages

1

General Questions and Answers / Re: Problem with Bandstructure

« on: December 5, 2016, 13:01 »

I am still not able to go through the problem.

One observation I can note that the nscf file takes longer time to run as compared to one shown in the video.
Can we deduce anything from that?

2

General Questions and Answers / Re: Problem with Bandstructure

« on: November 28, 2016, 09:52 »

Thanks Petr for your inputs.
Today I am not able to run any DOS calculation. It is little frustrating.
How to deal with test formatting thing if this is the cause of my worries?

Do we have another way to get DOS calculation plot?

3

General Questions and Answers / Re: Problem with Bandstructure

« on: November 20, 2016, 13:01 »

However I am successfully able to generate band structure and DOS file for Aluminium. Please see the attachments.

4

General Questions and Answers / Re: Problem with Bandstructure

« on: November 20, 2016, 12:01 »

Thanks Petr for your advice. Now I am able to visualise the bandstructure file.

I was previously not running the self-consistent calculation. And also making a mistake of using different prefix, i.e., 'pwscf' and 'calc'.
I hope my analysis is not incorrect.

Now I am trying to do the DOS calculation. But it is showing the following error.

Error in routine dos (1):
     reading dos namelist

Initially I successfully run the nscf file(see attachment) for halite. But the DOS file shows the error.
I have attached the file that I am trying to run. Please go through and help me to rectify the errors.

5

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.

6

General Questions and Answers / Re: about pv.x

« on: November 11, 2016, 05:32 »

ev program is used to generate files which contain information regarding the equilibrium volume of crystal and bulk modulus.

Please go through the attachment. The file can be opened using Notepad++

7

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

8

General Questions and Answers / Re: Problem with DOS calculation

« on: November 3, 2016, 03:00 »

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?

9

General Questions and Answers / Re: Problem with DOS calculation

« on: November 1, 2016, 08:06 »

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

10

General Questions and Answers / Re: Problem with DOS calculation

« on: October 31, 2016, 07:01 »

The run was successful.

11

General Questions and Answers / Re: Problem with DOS calculation

« on: October 26, 2016, 15:35 »

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?

12

General Questions and Answers / Re: Problem with DOS calculation

« on: October 22, 2016, 08:04 »

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.

13

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.