Messages

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 / Re: Installing Quantumwise ATK v2016 with the perpetual license of v2015

« on: October 25, 2016, 12:28 »

Yes. I have a license for v 2015.

Thank you.

3

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.

4

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

« on: October 25, 2016, 00:02 »

Thanks a lot for yournhelp

5

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

« on: October 24, 2016, 23:28 »

The main reason I am trying to incorporate spin orbit coupling is that I mas working with a metastable state of Ta. In other codes like quantum espresso and Siesta, the optimized value of lattice constant is coming to be around 4.2 - 4.3 Angstrom using GGA, when the experimentally observed value is 4.4 Angstrom. I am trying to see if soon orbit coupling plays any role in determining lattice constant.
I have one more question: can I update Atk to 2016 version without damaging the license configurations and parallelization environment easily or do I have to reinstall everything? Because, I found out that there are some changes in OMX paeudopotentials.

6

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

« on: October 24, 2016, 16:12 »

I tried with SOGGA, PBE this time. Still having the same problem. I have attached the new code and log.

Please help.

7

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.

8

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.

9

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

« on: November 23, 2015, 10:55 »

Thank you.

10

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

« on: November 22, 2015, 21:04 »

Thank you for the reply. I am planning to use similar method for FeMnC alloy. Can you please provide me with a little more detail as to how to calculate total and individual(each atomic position) magnetic moments ?

11

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.

12

Installation and License Questions / Re: Perpetual license not detected

« on: November 21, 2015, 10:37 »

Thanks. It worked !

13

Installation and License Questions / Perpetual license not detected

« on: November 19, 2015, 14:43 »

In case I had posted this in the wrong place, I a posting it here again.

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.

14

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.

15

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

« on: November 18, 2015, 19:39 »

Thanks again !