Aiswarya Chandran

12 Questions 4 Answers 0 Followers

Questions related from Aiswarya Chandran

How to model a simulation box?

I intend to model a water-chloroform interface with some polymer chains. How can I calculate the number of atoms and the size of the simulation box by knowing the density for the MD simulation?...

06 May 2024 1,727 0 View

How to solve :2 particles communicated to PME rank 1 are more than 2/3 times the cut-off out?

Hi, I am currently performing NVT equilibration of i-pma in a water-CCl4 box. Four moles of pre-equilibrated pma with a length of 30 units were randomly inserted into the pre-equilibrated...

11 April 2024 4,314 0 View

How to solve "= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = RANK 0 PID 115518 RUNNING AT compute19 = KILLED BY SIGNAL: 9 (Killed)" ?

Hi, I am calculating the band structure of a double heterojunction with 116 ions using vasp. The geometric optimization and scf calculations are finished successfully. but when the band structure...

05 November 2023 8,332 0 View

How to oslve "Warning: The calculation did not converge to the requested tolerance!" in optimizaation using quantum atk?

I am optimizing crystal structure using quantum atk.In the output file it shows "Warning: The calculation did not converge to the requested tolerance!".Could anyone help me to solve the issue?I am...

05 November 2023 1,319 1 View

Can anyone suggest me any online class or workshop or any resources for automatic paramtetrization on DFTB in MATERIAL STUDIO?

Hi, I need to do electronic properties calculation on bigger systems like Bi2MoO6. DFTB in Material studio is found to be good for the process. But I dont know the fitting of parameters in...

03 November 2023 4,495 0 View

Can anyone tell me how to generate slate koster files for Bi2MoO6 in materials tudio DFTB?

I need to calculate the electronic properties of Bi2MoO6 using DFTB+ in material studio.But I dont know how to generate the slater koster files in dftb in material studio Could anyone help...

25 October 2023 6,925 2 View

How to generate slater-koster files for bi2MoO6 with O , C and Cu?

Hi, I need to generate slate koster files for interaction of Bi2MoO6 with C,O and Cu. Which software can be used for the generation of SK files? Can we use material studio for its generation? how...

19 October 2023 2,993 0 View

What is the transformation matrix for converting hexagonal graphene into tetragonal lattice?

Hi, I want to model a heterojunction using orthorhombic Bi2MoO6 slab and graphene. Since the lattice symmetry is different for both I need to make them same crystal symmetry. Therefore , I need to...

25 July 2023 7,226 2 View

Can anyone suggest some reference papers on DFT study on how to construct a 1D bulk material on graphene nanocomposite?

I need to construct a nanocomposite 1D bulk material on graphene for its DFT study. Can anyone suggest some reference papers on DFT study on how to construct a 1D bulk material and graphene...

11 January 2023 919 1 View

How to set k points in quantum espresso for different crystals?

Hi, I would like to know the significance of k-points in optimization steps of a crystal in qunatum espresso. iam doing optimization of gc3n4 and TiO2. Can we set same k-points for both crystals...

21 December 2022 7,280 2 View

Which is the best book to learn DFT study of crystals, surface modelling ,slabs ,heterojunction and calculation?

Could anyone please help me to find out the best reference books for theoretical approach to crystallography and modeling?

11 October 2022 5,835 2 View

How to solve " Error in routine zsqmred (1): somthing wrong with row 3" in Quatum espresso output for kpoint convergence?

dear users, I am dealing with quantum espresso. I was doing K-point convergence for CdS (110) slab. An error : " Error in routine zsqmred (1): somthing wrong with row 3" has been found in the...

08 August 2022 4,516 3 View