Can we plot M-H loop from DFT using VASP?
Dear All, When I am plotting real and imaginary part of dielectric constant from p4vasl using vasprun.xml, it is showing opposite trend whatever values in OUTCAR file for real and imaginary...
01 February 2019 1,113 3 View
Dear VASP users I am doing MD simulation of 100 surface with 15 Angs. vacuum. My problem is that my run stops automatically after 2 iteration (I gave NSW=5000). I have changed KPOINTS, NPAR...
05 June 2018 9,082 5 View
When we do spin polarized calculation then we get magnetic moment after each iteration if system is magnetic. In that case how does confirm type of magnetism ferro or antiferro in the system. Is...
11 December 2017 5,178 6 View
What is the reason behind occurrence of polymorphs of same crystal. Few crystal have more polymorphs and few have less and corresponding different oxidation state of different polymorph why is it...
11 December 2017 2,246 3 View
I took two type of POSCAR of O2 molecule which is attached here. 1st Case O atom in a box 1.0 ! universal scaling parameters 8.0 0.0 0.0 ! lattice vector a(1)...
09 October 2017 3,714 0 View
If formation energy is positive and it is increasing on increasing doping percentage in host matrix. How does confirm doping and phase segregation from formation energy. At what value of formation...
09 October 2017 6,605 0 View
Can we correlate change in oxidation state of an atom by change in corresponding bader charge ? For example lower valent dopant in host matrix changes the oxidation state of host atom. Can we...
08 September 2017 2,685 3 View
For example in SiO4 lattice Si having 4 valence electron and making bond with 4 oxygen if we are replacing 1 Si atom by Al (having 3 valence electrons) then what will be the charge on...
02 March 2017 5,349 1 View
I want to simulate XPS spectra from DFT using VASP code. Any basic tutorial and literature regarding the same. Any other compatible DFT software for simulating XPS spectra. Thank You All Shilendra
02 March 2017 4,871 0 View
Dear All, I took zeolite zsm5 (MFI framwork) structure CIF file from zeolite database http://europe.iza-structure.org/IZA-SC/ft.php It's cif file when I am opening in VESTA it is showing O 26...
01 February 2017 5,586 2 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
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 268 3 View
How to build a heterostructure in VESTA/VASP of two pristine materials having different space group and structure?
27 July 2024 739 2 View
Hey All! I am wondering what might be wrong with my band structure. I did the calculations using VASP and plotted the results using Origin. Although I have tried changing various input...
25 July 2024 2,920 11 View
Hello! I am trying to calculate the sumatriptan molecule, but it has been counting for five days and it does not stop. It seems to me that it is too long and I am doing something wrong. Please...
25 July 2024 3,364 5 View
Dear Researchers, My question is associated with the "MDCI" method in Orca. Please let me clarify my question using a simple example: Suppose we are going to perform CBS extrapolation using "!...
21 July 2024 1,632 0 View
I want to study the thermal properties of a mixed system which is constructed by virtual crystal approximation in VASP. When I try to run the ab initio Molecular Dynamics of this system in VASP, I...
19 July 2024 6,569 3 View
I'm trying to study the effects of introducing vacancy defects in my material. If I optimize my structure and find the lattice parameter before introducing vacancy, should I again optimize my...
18 July 2024 1,794 2 View
I'm new to VASP and I'm trying to calculate the band structure of a bulk, nonmagnetic superconductor with a tetragonal crystal structure. I'm including spin-orbit coupling (SOC) in my...
09 July 2024 5,641 3 View
Hello dear colleagues and professors Please what is the recommended type of pseudopotentials for QE? ultrasoft or norm conserving?? And from where get all types of pseudos (us, nc, pbe,...
09 July 2024 9,541 5 View
