Topics

1

General Questions and Answers / problem with plotting bandstructure

« on: September 21, 2016, 08:06 »

hello sir,
i am encountering this problem while plotting bandstructure



The route must have at least two points, but only has one.

Traceback (most recent call last):
  File "./zipdir/NL/GUI/MainWindow/LabFloor/LabFloorModel.py", line 239, in load
  File "/home/netlab2/QuantumWise/VNL-ATK-2015.1/lib/python2.7/site-packages/AddOns/QuantumEspressoPlugins/OutputFilters/OutputLabFloorPlugin.py", line 116, in load
    data = readBandstructure(filename)
  File "/home/netlab2/QuantumWise/VNL-ATK-2015.1/lib/python2.7/site-packages/AddOns/QuantumEspressoPlugins/OutputFilters/BandstructureReader.py", line 158, in readBandstructure
    route_segments = combinedRoutes(route)
  File "./zipdir/NL/Analysis/BaseBandstructure.py", line 451, in combinedRoutes
  File "./zipdir/NL/Analysis/BaseBandstructure.py", line 434, in singleRoute
NLValueError: The route must have at least two points, but only has one.

2

General Questions and Answers / Importing from output Quantum Espresso

« on: August 10, 2016, 14:38 »

Hello Sir,
I have simulated band structure of MoS2 in quantum espresso and want to see the output in Quantum wise. But when I import the output file for band structure it is not plotting band structure on symmetry points specified by me in the input file but on the default symmetry points G, X. Kindly help me with this as I want the plot on the specified symmetry points.
I have attached band structure input and output files and also the data file having necessary information.

Regards,
Himani Mishra
Research Scholar
IIIT Allahabad

3

General Questions and Answers / conjugate gradient relaxation

« on: October 7, 2015, 08:34 »

how to implement conjugate gradient relaxation in quantumwise?

4

General Questions and Answers / Add vacuum in a device structure

« on: September 29, 2015, 13:29 »

Sir,
I have created a interface device and needed to optimise it. I want to give vacuum on both the sides of the device but not able to do so because the stretch cell option is not functional in case of device structures. I am using ATK 2014.1. Kindly suggest me a way to add vacuum.

5

General Questions and Answers / Image properties of ELF

« on: August 19, 2015, 13:06 »

Sir,
We have generated the cut off view of the electron localization function for our structure but the image of ELF is not clear. Please suggest a way to generate a more clear view of the ELF plot.

6

General Questions and Answers / strcuture cleaving

« on: August 6, 2015, 07:00 »

How to cleave a structure to show its single layer along with a graph for comparison purpose?

7

General Questions and Answers / DOS

« on: August 6, 2015, 06:56 »

Hello Sir,
I want to plot the DOS curve as shown in your tutorial "Doping in ATK: the Ni silicide - Si interfaces" . What I need is the third colorful plot mentioned in section 6.1. I have followed the steps mentioned in the tutorial but it is showing list index error while running the first command.  Please suggest a solution.

8

General Questions and Answers / RDF data file extraction.

« on: July 31, 2015, 08:05 »

I have plotted the radial distribution function for my structure but I am not able to extract the data file for the graph as it is present in image form. Kindly suggest a way to extract data file of RDF.

9

General Questions and Answers / Bandstructure

« on: July 24, 2015, 13:27 »

Hello Sir,
Please check the fig. 2 of the attached paper where the energy states of different materials have been specified as with different colours. I want to plot a band diagram like this for my interface. How it can be done?

10

General Questions and Answers / Curve Analysis

« on: July 23, 2015, 13:02 »

Hello Sir,
While analyzing the electron density curve in the 1D projection along C direction I found many peaks in my curve. Is there a way to specify whether these peaks correspond to which atom in our structure?
Also, As we have made an interface we want to map the curve exactly on the structure so that we can get a better idea about the nature of each material and the nature of the curve on the interface. Because scaling in the curve is from 0-1 but no scaling is found in the structure we are not able to exactly map it.

11

General Questions and Answers / Supercell

« on: July 21, 2015, 08:13 »

Hello Sir,
According to my understanding if we take a unit cell for computations in Quantum wise it is repeated in X, Y and Z directions upto infinity. But what happens if we take a supercell having particular no. of atoms. Is it also repeated upto infinity in all directions fr calculation purpose?

12

General Questions and Answers / understanding the log file

« on: June 17, 2015, 06:24 »

Please specify what is the meaning of dE, dH, E, force steps and other parameters in a log file?

13

General Questions and Answers / Structure

« on: June 17, 2015, 06:23 »

I have made a hydrogen passivated Si-SiO2-amor Al2O3 inerface. I am trying to optimise the structure for further calculation but it is taking very much time. I have attached my structure file. Please check and tell me whether my structure is correct or not.

14

General Questions and Answers / Force Steps

« on: June 17, 2015, 06:15 »

What is the significance of force steps in a log file? what we can understand from it?

15

General Questions and Answers / meaning of forces step in log file

« on: June 4, 2015, 07:46 »

While runnning the simulation if  it  shows forces step=17 in the log file, what does it mean?