How to fix the space group in a doped super cell in VESTA?

Hi, I am working on X2YZ type compound with space group 225. Here i am trying to dope Fe on Y site. For this first i have created primitive cell by using phonopy. By using the same primitive cell...

09 October 2018 6,835 0 View

Ambient conditions in DFT

05 June 2017 4,305 3 View

Is there any possibility of pressure induced phase transition from tetragonal to cubic and again cubic to tetragonal at further pressures?

Dear Research Gate, Is there any possibility for a system which is tetragonal at ambient condition and have a phase change tetragonal to cubic at high pressures, and as pressure still increases...

11 December 2016 1,063 4 View

Total Energy difference for a system with and without including Spinorbit coupling?

Hi, Is it possible to get a total energy difference for a cubic system around 1 Ry unit with and without including spin-orbit coupling. If any one have references regarding this type please send...

02 March 2016 3,516 2 View

How to convert mj/K^2.gat into mj/K^2.mol ?

31 December 2014 3,136 0 View

How can I plot real and imaginary susceptibility from KKR-CPA code?

Hi, Is there any body working on Fermi surface nesting and charge density waves? I have small confusion while plotting the real and imaginary parts of susceptibility. Thank you very much in advance.

11 December 2014 8,230 2 View

How do you install KKR-ASA code and how do you run the examples?

I want to install the KKR-ASA code in my system. In the code folder I have subfolders named bgfm, blas, bstr, lmtolib, lsgf, and spcm. I went into the folder bgfm/source and put make option in my...

02 March 2014 7,275 0 View

What is the difference between metal and intermetallic compounds?

I want to know the exact difference between metallic and intermetallic. And also are all intermetallic compounds metalllic or not? What is the difference between compound and alloy?

01 February 2014 321 10 View

MD MOE RMSD

How to calculate the RMSD values for a MD simulation using MOE?

07 August 2021 0 0 View

MD MOE RMSD

How to calculate the RMSD values for a MD simulation using MOE?

07 August 2021 0 0 View

fatal error

When I tried to energy minimization my system, I got fatal error as below. Fatal error: Atomtype opls_116 not found Although I've already added this line: ; include water #include "oplsaa.ff/spc.itp" to [molecultype] directive in my topology.

16 June 2021 0 0 View

fatal error

When I tried to energy minimization my system, I got fatal error as below. Fatal error: Atomtype opls_116 not found Although I've already added this line: ; include water #include "oplsaa.ff/spc.itp" to [molecultype] directive in my topology.

16 June 2021 0 0 View

fatal error

When I tried to energy minimization my system, I got fatal error as below. Fatal error: Atomtype opls_116 not found Although I've already added this line: ; include water #include "oplsaa.ff/spc.itp" to [molecultype] directive in my topology.

16 June 2021 0 0 View

fatal error

When I tried to energy minimization my system, I got fatal error as below. Fatal error: Atomtype opls_116 not found Although I've already added this line: ; include water #include "oplsaa.ff/spc.itp" to [molecultype] directive in my topology.

16 June 2021 0 0 View

Physics: Why do we describe light by referring to its wavelength, but microwaves and radar pulses by referring to their frequency?

In physics, the description of the properties of light generally refers to its wavelength (nm), while in the range of microwaves and radio waves we refer to the frequency of a signal (e.g. kHz or...

03 March 2021 1,682 3 View

Binary Logistic Generalized Linear Mixed model in SPSS. Is it doable?

I want to analyses the proportion of swimming sperm of three species of fish in two salinities. To analyse the proportion of swimming sperm in a Generalized Linear Model, I would use a Binary...

03 March 2021 2,297 3 View

Why are the velocities so high in my Boussinesq approximation Fluent simulation?

Hello, I have a mechanism where air rises due to convective flows. In this simulation, nothing is driving the air except this. I understand that the Boussinesq approximation only works for small...

02 March 2021 4,910 3 View

What analysis to choose with a large neste dataset and clearly skewed or kurtotic distributions?

Hello! I have a dataset of n=3000 nested within 8 countries with approximately 200 or 400 responses in each country. I originally planned to perform multilevel modelling with 4 dependent variables...

02 March 2021 6,865 1 View