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

What are anisotropic electrical and optical properties of a semiconductor due to?

In some materials, properties such as band gap, thermal conductivity differ along different crystallographic axes. What are the basics?

01 March 2021 1,923 3 View

What could be reason for getting such type of graph for complex impedance in case of polymer blend films?

Its effect appears in real part of ac conductivity also. Can anyone suggest any reason behind it?

26 February 2021 3,487 3 View

Modeling viscosity using model of Chung?

Hello, As part of simulation of gases mixture and water, I need to calculate viscosity of the fluid components and I am using relationships proposed by Chung et al. (1988). The irony is while I...

25 February 2021 8,053 5 View

How can I verify my centrifugal fan design for electric motor cooling?

I have radial blade centrifugal fan design which will be mounted on exhaust side of electric traction motor. The fan will be mounted on same motor shaft inside the housing. How can I verify that...

23 February 2021 2,390 3 View

What is the system of units used in the thermal conductivity by Spitzer and Harm?

23 February 2021 9,253 1 View

Which thermal conductivity test recommended for Ag-Cu nanofluid?

I have prepared Ag-Cu alloy with polymer coating upon it.... how can I measure thermal conductivity of it ?

22 February 2021 5,915 3 View

What is the difference between AC conductivity and DC conductivity? Is AC conductivity = ionic and DC conductivity = electronic?

I am reading papers on batteries and although mostly people have reported ionic conductivity in Scm-1 but some have reported DC conductivity as well I and am confused as to what that is. Any help...

21 February 2021 9,207 6 View

Thermal and mechanical properties of concrete and steel after cooling?

How do the thermal conductivity, specific heat capacity, plastic strain, critical compressive displacement, and thermal expansion of both hot-rolled steel and concrete change after cooling based...

15 February 2021 1,385 5 View

How to measure acetic anhydride solution with 18M sulfuric acid?

I am doing research on the synthesis of paracetamol. I am preparing acetic anhydride solution with a few drops a sulfuric acid and wish to measure the pH of this solution. However my pH meter...

14 February 2021 8,699 3 View

How to calculate electrical conductivity and charge carriers density with DOS and Transmission?

Hi everyone, I'm trying to simulate some graphene nanoribbons to determine their electron mobility. I use DFTB+ for simulation software. With this software I can plot transmission in regards of...

03 February 2021 9,315 3 View