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 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

What is the Hubbard U value for Ni element?

I need the Hubbard U value for Ni element. Thank you very much in advance.

04 May 2014 1,379 1 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

How to analyze a particular region of my simulation box in GROMACS?

Hi, I am using GROMACS 5.1.4 to simulate water in contact with a surface. I am only interested to calculate some properties of water near the surface. Let's say at a distance of x nm from the...

03 March 2021 9,989 2 View

Sample dilution for quantitative analysis using ELISA?

If the detection range is in ng/ml but the reference range is in ug/ml for a molecule or protein in serum or plasma .how to dilute and what is the initial volume to be taken for quantitative analysis

02 March 2021 7,670 3 View

Why almost every element would be metallized in sufficiently high pressure and low temperature?

(This statement is from wikipedia, BTW). What is so special about metallic bond that is limiting high-P low-T state of a matter (as long as individual atoms exist, not white dwarf of neutron star...

02 March 2021 3,309 2 View

How to formulate Energy minimization in Molecular dynamics simulation for alloys using meam potential?

during MD simulation, the atoms are not moving as per required. The problem (as per my observation) lies in energy minimization technique. upon application of tensile strain in x or y direction,...

22 February 2021 380 5 View

Magnetismic Gravity in the universe?

MAGNETISMIC GRAVITY What is magnetism? Something magnetic has a + and - charge. If 2 + or - are pushed if + and - are pulled. But what is the main reason for this? Why does magnetism have a pull...

21 February 2021 9,538 3 View

Has anyone succeeded in capturing uranium atoms in a fullerene structure?

Additional questions are: What are the encapsulating atoms? How difficult was the process and what rates were achieved? What factors most seriously affect the economics?

20 February 2021 3,134 5 View

How to get the vector of a specific vibration mode in phonon dispersion?

For example, I have this phonon dispersion(Fig. 1), and now I would like get vector of atoms which describes TA1 in P. I know v_sim can show vibrational animation of specific mode, but I do not...

20 February 2021 4,332 4 View

What are the potential shell well and atomic solvation parameters for the boron atom?

I have a protein-ligand docking project. The ligand contains boron atoms that are not detected by Autodock software. To solve this problem, it is necessary to introduce the boron atom to...

19 February 2021 1,236 1 View

How to improve the buffer capacity of sea water?

Hello everyone I would like to improve the buffer capacity of seawater (pH ~8) in order to dissolve as much CO2 as possible without dropping the pH below 7.5 (a range between 7 - 7.5 is...

17 February 2021 2,797 2 View

How to combine two geometries in LAMMPS ?

I am trying to simulate contact angle of water on a quartz slab using LAMMPS. I have created and equilibriated the quartz slab and the water cluster separately. Now I want to create a composite...

17 February 2021 5,884 2 View