Topics

1

General Questions and Answers / Individual contributions of energy levels in electronic DOS

« on: October 28, 2016, 20:56 »

In ATK, one can identify contribution in the electronic DOS fro s,p,d or f orbitals. Is there any was to identify contributions from suppose 4d and 5d or 4f and 5f seperately?

Thank you in advance.

2

Installation and License Questions / Installing Quantumwise ATK v2016 with the perpetual license of v2015

« on: October 25, 2016, 11:13 »

I am facing difficulties installing ATK v 2016 using a perpetual network license of v 2015. When the license of v 2015 is chosen, it shows "cannot use a netowork license as a local license". And when I connect to the license server, it says software version do not match license. Please help me.

3

General Questions and Answers / Geometrical optimization using noncollinear spin-orbit coupling

« on: October 24, 2016, 15:28 »

Is there any way to include noncollinear spin-orbit coupling while performing a geometrical optimization?

Thank you.

4

General Questions and Answers / Back Engine Exception : Incompatible matrix dimensions; sparsematrixutils.cpp:31

« on: October 24, 2016, 14:49 »

I am trying to do some calculations on BCC and FCC Ta lttice, using noncollinear spin - orbit coupling and GGA exchange correlation. However, every time I try to run this, the calculations stop after some time showing an error:  -

** Back Engine Exception : Incompatible matrix dimensions.
** Location of Exception : sparsematrixutils.cpp:31

I do not know where the problem is. I have attached a test code I used for calculating force. I have also attached the log file.

P.S. This error is not showing up when I use normal GGA without spin-orbit coupling.

Please help me understand where the problem is.

Tank you.

5

General Questions and Answers / Electron density does not show any spin up/down option

« on: November 22, 2015, 14:12 »

I was trying to replicate the example

http://quantumwise.com/publications/tutorials/item/501-semicore-pseudopotential-for-vanadium

Where I realized that even after introducing two electron density blocks as instructed in point 8, when I double click on them, there seems to be no option to select spin up/down. I have attached a screenshot of this.

Please help me to understand what wrong I have done here.

Thank you.

6

Installation and License Questions / Perpetual license not detected

« on: November 19, 2015, 08:03 »

I have installed my perpetual floating license provided by Quantumwise. Even after installing it by using LM-X license manager, the expiry date still shows 2015-12-18. I have attached the screenshots of the LM-X server status and 'about VNL'. Please help me understand if I am making any mistake.

Thank you.

7

General Questions and Answers / When to use Hubbard U and in what form when soling for BCC Fe

« on: November 10, 2015, 13:56 »

I am trying to optimize the shape and size for bcc Fe. In the basis set, I am using spin polarized Tight Tier 1 basis set with FHI (Z=8) pseudopotential. Do I need to turn on the Hubbard U for energy minimization/geometry optimization? If yes, should I use onsite mode or dual mode?