1
General Questions and Answers / Re: problem with plotting bandstructure
« on: September 21, 2016, 09:39 »
THIS IS THE INPUT AND OUPUT FILE
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2
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.
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.
3
General Questions and Answers / Re: Importing from output Quantum Espresso
« on: August 17, 2016, 13:49 »
Hello sir,
I have tried to give ibrav=4 in my script but it is producing this error:
Error in routine cell_base_init (2):
redundant data for cell parameters
Actually for using ibrav=4 I need to specify a parameter celldm(3) and I need to remove the cell parameter card which will change my crystal structure. Kindly help me with this.
I have tried to give ibrav=4 in my script but it is producing this error:
Error in routine cell_base_init (2):
redundant data for cell parameters
Actually for using ibrav=4 I need to specify a parameter celldm(3) and I need to remove the cell parameter card which will change my crystal structure. Kindly help me with this.
4
General Questions and Answers / Re: Importing from output Quantum Espresso
« on: August 12, 2016, 08:04 »
Please help me.
5
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
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
6
General Questions and Answers / conjugate gradient relaxation
« on: October 7, 2015, 08:34 »
how to implement conjugate gradient relaxation in quantumwise?
7
General Questions and Answers / Re: Add vacuum in a device structure
« on: October 1, 2015, 12:11 »
Thank you Sir!!
8
General Questions and Answers / Re: Add vacuum in a device structure
« on: October 1, 2015, 06:11 »
I have optimized the individual bulks and then separately optimized the central region after interface formation also.
9
General Questions and Answers / Re: Add vacuum in a device structure
« on: September 30, 2015, 06:25 »
I want to know that if I do not optimize the device and perform Device density of states calculation over it. How it will effect the accuracy of the results?
The Bulk structure has been optimized before creating the device.
The Bulk structure has been optimized before creating the device.
10
General Questions and Answers / Re: Add vacuum in a device structure
« on: September 30, 2015, 06:07 »
I have optimized the central region i.e. the bulk structure before creating the device. Is it required to again optimize it?
Because I have tried optimising the whole device and it is already 15 days and it is still running.
What can I do in this context?
Because I have tried optimising the whole device and it is already 15 days and it is still running.
What can I do in this context?
11
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.
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.
12
General Questions and Answers / Re: Image properties of ELF
« on: August 20, 2015, 09:40 »
No sir,
There is no such option which can enhance the picture quality and remove the blurredness.
There is no such option which can enhance the picture quality and remove the blurredness.
13
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.
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.
14
General Questions and Answers / Re: DOS
« on: August 9, 2015, 22:48 »
Sir, I have read the script and it is for a device configuration but my structure is bulk config. How can I achieve this plot for bulk config.
15
General Questions and Answers / Re: strcuture cleaving
« on: August 6, 2015, 12:31 »
No. what I have made is an interface. I just want its single layer (mono layer) to compare with the ELF results. actually I want to map a single layer of my structure over the ELF plot.