p4vasp provides better bond cut structure than any other software I know. Is there any possible way that I can change atom colors as well. Specific color would be great to make better structures.
Can anybody suggest some good simulation package to do Non Adiabatic Quantum Molecular Dynamics (NA-QMD). These packages are very much helpful to understand photo voltaic properties of materials .
07 August 2016 5,276 4 View
Error reading item 'MAGMOM' from file INCAR. Error code was IERR=0 ... . Found N= 2 data I am getting this error in VASP while running job . Can anyone help
02 March 2015 6,369 2 View
Which Software would e good fro making 3D schematic . I tried many like illustator or
31 December 2014 6,844 3 View
Can anyone tell me how to generate an Input File and Potential? I am not able to generate a 2d data file and I and also not sure how to use it and the Potential file .
11 December 2014 515 5 View
Why strain change band structure? When we apply any strain on any unit cell of any material which is not centrosymmetric why band structure get change . And in case of SOC also
09 October 2014 1,655 5 View
Does any body can teach me through skype or any way lammps coz that lammps manual on the website is not helping me very much so i need some help.. Any one have their personal manual can provide me?
08 September 2014 4,128 0 View
What Is Gaussian smearing and Fermi smearing.?
08 September 2014 9,905 3 View
Why XRD is used when Neutron and Electron Diffraction can be also used for Lattice Structure? Neutron particle also has a small wavelenght compare to 1 A0 . Or Electron diifraction?
07 August 2014 10,057 16 View
In step potential what will happen if E= V . means R = 1and T =0, but what about second region wave function..it will be what??
07 August 2014 8,931 0 View
Where both of the same group element and as well KCl also has structure as NaCl?
07 August 2014 2,118 2 View
Hello experts, Does anyone know any free software about retention index prediction ?
08 August 2024 7,403 2 View
I'm currently working on calculating the collision cross section (CCS) for various ions, and I'm facing challenges when dealing with sodiated and multiply charged ions. Most of the resources I’ve...
08 August 2024 8,329 0 View
Hi, Recently I was running VASP to calculate the spontaneous polarization of my alloy structure. I followed the instructions in this PDF wrote by Dr. Nabin (Nabaraj) Pokhrel, below is my INCAR...
07 August 2024 486 5 View
I have modelled a steel structure using beam elements in Abaqus and attached to this structure reinforced concrete slab. The analysis that I am making is heat transfer of the structure. The...
07 August 2024 1,028 0 View
Hi, I'm currently working on a project where I need to plot the atom-projected band structure using GPAW. I've been able to calculate the band structure for my material, but I'm having trouble...
07 August 2024 269 3 View
I am staining some brain sections stored in cryoprotectant that express a Histone H2B- GFP fusion protein that were generated ~10 years ago. I know I need to enhance signal with an anti-GFP...
07 August 2024 5,338 2 View
During low-temperature testing, new diffraction peaks that appear could be indicative of several phenomena. In one of our tests, we observed notable new peaks around 40° and 45° in a specific...
06 August 2024 726 3 View
Molecular docking software/ websites?
02 August 2024 8,704 7 View
I am attempting to conjugate PEG to an amino acid at the C-terminus, for the purposes of producing nanoparticles. I have been told that PEG modified with amine groups can be used for this purpose,...
31 July 2024 2,033 1 View
Dear all! Oxygen vacancies do raise negatively the Fermi level by increasing the negative charge in the semiconductor crystal structure. In the case of n-type semiconductors, I wonder if this...
30 July 2024 8,339 2 View