Show Posts

This section allows you to view all posts made by this member. Note that you can only see posts made in areas you currently have access to.


Messages - Petr Khomyakov

Pages: 1 ... 6 7 [8] 9 10 ... 86
106
General Questions and Answers / Re: BSSE error
« on: March 31, 2020, 08:29 »
The BSSE correction is not required for DFT-PW calculations. To correct it in DFT-LCAO, please take a look at this tutorial https://docs.quantumatk.com/tutorials/dispersion_corrections_and_bsse/dispersion_corrections_and_bsse.html.

107
General Questions and Answers / Re: Device Tools
« on: March 30, 2020, 13:09 »
One needs to have bulk configuration (not molecular configuration) with regions at the left and right end of the structure in C-direction that allow adding semiinfinite electrodes.  In the Builder, there is a plugin (button on the top Menu) that allows such as conversion, but one still has to make sure that the structure is built such that there exists regions at the end of the structure from which left and right electrodes can be built.

108
General Questions and Answers / Re: Virus detection
« on: March 30, 2020, 13:02 »
Having an example cif file posted would be helpful. In general, converting might be tricky, as not everybody sticking to conventions when creating those.

109
General Questions and Answers / Re: Raman Spectra, Phonon band structure
« on: March 30, 2020, 12:58 »
There is an error message in your log file, essentially meaning that "MemoryError: Unable to allocate the required storage. This is probably caused by insufficient available memory."

110
General Questions and Answers / Re: Isovalue
« on: March 27, 2020, 14:31 »
Isosurface is a surface where the value of particular quantity (e.g., electron density or whatever grid object) is constant, given by isovalue.

111
General Questions and Answers / Re: Making a Device for MoS2
« on: March 25, 2020, 16:41 »
Quote from: berna on March 24, 2020, 17:11
How can I make a nanotube from simple monoclinic structure?
See a reply to your other post: https://forum.quantumatk.com/index.php?topic=6307.msg26581#new

112
General Questions and Answers / Re: Band Structure and Density of States
« on: March 25, 2020, 16:39 »
You should try increasing k-point sampling for DOS calculation. I have attached a modified script that does that and also it includes 2 methods to compute DOS; for your system, you should decrease the Gaussian broadening such that the spectrum is not too broadened to close the gap.

I would also advise to use a more general analysis object (also available through GUI), https://docs.quantumatk.com/manual/Types/LocalDensityOfStates/LocalDensityOfStates.html, where you may change this broadening parameter and even set DOS method to tetrahedron method that does not require broadening parameter, but it requires a number of k-points, as used in the script enclosed.

113
General Questions and Answers / Re: Nanotube with tube wrapper
« on: March 25, 2020, 13:20 »
None of these versions is supported any longer.

Yes, you should convert it to orthorombic.

114
General Questions and Answers / Re: Raman Spectra, Phonon band structure
« on: March 24, 2020, 19:54 »
You may attach it your Forum post, see Attachments and other options when creating a post.
 

115
Scripts, Tutorials and Applications / Re: how to view electron density with isosurface option
« on: March 24, 2020, 19:50 »
Changing isovalue means changing isovalue surface where a particular quantity is constant, which is given by isovalue.

116
General Questions and Answers / Re: Isovalue in VNL
« on: March 24, 2020, 19:49 »
Isovalue surface is a surface where the value of a particular quantity (e.g., electron density) is constant (which is given by isovalue).

117
General Questions and Answers / Re: Making a Device for MoS2
« on: March 24, 2020, 02:18 »
You should take the structure that allows you building a device, i.e., not hexagonal one.

118
General Questions and Answers / Re: Band Structure and Density of States
« on: March 23, 2020, 01:55 »
Quote from: paramjot on March 19, 2020, 20:49
I made a structure of doped graphene and obtained its bandstructure and DOS. bandstructure is showing a bandgap of 0.45eV whereas at the same energy level the DOS chart showing some states instead of being value zero. I have all attached all the pictures. Can anybody tell me the reason?

Please post your python scripts and related log files for these calculations.

119
General Questions and Answers / Re: Raman Spectra, Phonon band structure
« on: March 23, 2020, 01:53 »
Please provide the python scripts and related log files for these calculations. 

120
General Questions and Answers / Re: Porphyrin Nanotube
« on: March 23, 2020, 01:49 »
Please provide a reference where one may see what is the structure of such a nanotube.

Pages: 1 ... 6 7 [8] 9 10 ... 86