What is the meaning of this error, "RWCPar cannot convert versions"?

I am trying for a TS calculation in gaussian-16W. Several times I tried but results same>. The end of the file it is the message. Can anyone help me to solve the problem? I am using...

07 January 2021 3,192 1 View

Is it possible to design a unite cell from the Supercell structure in Material Studio?

I am working with the Graphene supported organic layer. I have an optimized 3x3 graphene sheet. Now I like to assemble the organic layer on it and then transformed it into an 8x8 sized supercell...

19 October 2020 6,762 3 View

How to assign various input into a designed prosthetics in different section in Abaqus simulation ?

I design a 3D prosthetics in SolidWorks and simulate it in Abaqus. When I select section it assumed full prosthetics as a whole part. But I want to select different section manually and assign...

09 October 2020 2,143 2 View

For cubic system do we need to maintain uniform cell length in all three direction while making a supercell?

Suppose we have a cubic unit cell. We need doping of the alloy with 5 at.%. For that we need to make a supercell for representation the doped composition. So to maintain cubic symmetry should we...

28 July 2020 7,726 3 View

Could you please answer the following Gaussian 09 error message?

I am working in Gaussian-09 for the optimization of a Pd-based structure. I used B3LYP functional and overall basis set DGDZVP. I used the SCRF method for DMF solvent. My input line was as...

11 June 2020 1,870 3 View

A Serious Issue That I Have Faced and Need Help ... Can anyone?

Dear Colleagues, I am working with DMol3 in Biovia Material Studio 2017. Recently while I am working for optimization of a Graphene single sheet 8 x 8, it showed a strange failure notice. I tried...

29 May 2020 8,207 5 View

When i am doping an element Co to a cubic structure(Fm-3m) such Ni2MnGa alloy, do i need to relax ionic positions or just volume and cell relaxation?

When i am doping Co to a ground state cubic Ni2MnGa, after full structural relaxation i am seeing that the structure does not remains in cubic anymore. But i have seen in other papers that Co...

23 March 2020 7,377 3 View

How to find the proper transition state in a DFT calculation?

Dear Researchers, I am trying to find a TS. It is a computational DFT calculation using Gaussian09. I am using the following input section: %chk=tssb36.chk %mem=1000MB %nproc=4 #...

20 March 2020 6,802 6 View

I want to investigate NiTi bi-layer system of 50-50 at%. How to model multi-layer of NiTi?

To make a multilayer first i made a Ni supercell of 3*3*3, consisting of 108 atoms. Then Ti supercell of 2*3*3 was made consisting of 108 atoms. When i tried to stack two layers it shows " Layer...

11 March 2020 8,577 2 View

How to calculate the inter-site exchange coupling parameters Jij between atoms? Do we have to assign spin values only for the atoms of Jij?

The inter-site exchange coupling parameters Jij are calculated as a function of the inter-site distance in alloys. We know we can find J by total energy difference between FM and AFM , then that...

02 March 2020 3,430 3 View

Could you recommend any books about Number Theory?

Beginner level books. High level books. Analytical Number Theory. Algebraic Number Theory. Combinatorical Number Theory. Books about partitions. Books about primes.

03 March 2021 7,174 5 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

Arena simulation - how do i model the following model in ARENA (see description) (new to ARENA)?

Hello, I'm fairly new to ARENA and I have the following problem: I have two queues in which, in each queue, a different order type arrives (both having an arrival rate of exponential 10). Order...

02 March 2021 2,431 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

Why Austenite grains in steel show much more twinning than ferrite grains?

It is oftentimes said to be a distinctive metallographic trait that differentiates a fully austenitic and a fully felly ferritic steel without etching that might distinguish between two. Why...

02 March 2021 728 2 View

What is the most suitable server for predicting protein structures in bacteria?

I have used the i-Tasser several times, however it has been unavailable for several days. I tried the swiss-model, but the output was not very pleasant due to the model used. Is there any other...

28 February 2021 4,521 3 View

Can polymer concentrations be calculated based on the number average molecular weight?

Hello, I spin-cast two different polymers onto wafers and measure their height as a function of initial concentration. For polymer A, I have the weight-average molecular weight (Mw) as well as...

28 February 2021 7,882 2 View

Is there a deep reason for using the squared modulus of the wave function as the probability density of the existence of the particle?

I think we were all surprised at the first time we got to know quantum mechanics that the squared modulus of the wave function is the probability density of the existence of the particle? The role...

28 February 2021 6,282 9 View

What is Flat Lens Antenna?

28 February 2021 5,433 3 View

Can impedance of antenna be less than 50 ohms?

I am simulating helix antenna in hfss, right now, giving excitation with 50 ohms port. When I see the results of Z parameter (real). It shows lower than 50 ohms. Do not understand, if it can be...

27 February 2021 4,218 7 View